diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 5161f096c2..8f207172b6 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -492,17 +492,17 @@ These variables are used to control general system parameters. - **Type**: String - **Description**: Specify the type of calculation. - - **scf**: perform self-consistent electronic structure calculations - - **nscf**: perform non-self-consistent electronic structure calculations. A charge density file is required - - **relax**: perform structure relaxation calculations, the `relax_nmax` parameter depicts the maximal number of ionic iterations - - **cell-relax**: perform cell relaxation calculations - - **md**: perform molecular dynamics simulations - - **get_pchg**: obtain partial (band-decomposed) charge densities (for LCAO basis only). See `nbands_istate` and `bands_to_print` for more information - - **get_wf**: obtain wave functions (for LCAO basis only). See `nbands_istate` and `bands_to_print` for more information - - **get_S** : obtain the overlap matrix formed by localized orbitals (for LCAO basis with multiple k points). the file name is `SR.csr` with file format being the same as that generated by [out_mat_hs2](#out_mat_hs2) - - **gen_bessel** : generates projectors, i.e., a series of Bessel functions, for the DeePKS method (for LCAO basis only); see also keywords `bessel_descriptor_lmax`, `bessel_descriptor_rcut` and `bessel_descriptor_tolerence`. A file named `jle.orb` will be generated which contains the projectors. An example is provided in examples/H2O-deepks-pw - - **test_memory** : obtain a rough estimation of memory consuption for the calculation - - **test_neighbour** : obtain information of neighboring atoms (for LCAO basis only), please specify a positive [search_radius](#search_radius) manually + - scf: perform self-consistent electronic structure calculations + - nscf: perform non-self-consistent electronic structure calculations. A charge density file is required + - relax: perform structure relaxation calculations, the `relax_nmax` parameter depicts the maximal number of ionic iterations + - cell-relax: perform cell relaxation calculations + - md: perform molecular dynamics simulations + - get_pchg: obtain partial (band-decomposed) charge densities (for LCAO basis only). See `nbands_istate` and `bands_to_print` for more information + - get_wf: obtain wave functions (for LCAO basis only). See `nbands_istate` and `bands_to_print` for more information + - get_S: obtain the overlap matrix formed by localized orbitals (for LCAO basis with multiple k points). the file name is `SR.csr` with file format being the same as that generated by [out_mat_hs2](#out_mat_hs2) + - gen_bessel: generates projectors, i.e., a series of Bessel functions, for the DeePKS method (for LCAO basis only); see also keywords `bessel_descriptor_lmax`, `bessel_descriptor_rcut` and `bessel_descriptor_tolerence`. A file named `jle.orb` will be generated which contains the projectors. An example is provided in examples/H2O-deepks-pw + - test_memory: obtain a rough estimation of memory consuption for the calculation + - test_neighbour: obtain information of neighboring atoms (for LCAO basis only), please specify a positive [search_radius](#search_radius) manually - **Default**: scf ### esolver_type @@ -515,8 +515,8 @@ These variables are used to control general system parameters. - tddft: real-time time-dependent density functional theory (TDDFT) - lj: Leonard Jones potential - dp: DeeP potential, see details in [md.md](../md.md#dpmd) - - ks-lr: Kohn-Sham density functional theory + LR-TDDFT - - lr: LR-TDDFT with given KS orbitals + - ks-lr: Kohn-Sham density functional theory + LR-TDDFT (Under Development Feature) + - lr: LR-TDDFT with given KS orbitals (Under Development Feature) - **Default**: ksdft ### symmetry @@ -536,10 +536,10 @@ These variables are used to control general system parameters. ### symmetry_prec - **Type**: Real -- **Description**: The accuracy for symmetry judgment. Usually the default value is good enough, but if the lattice parameters or atom positions in STRU file is not accurate enough, this value should be enlarged. +- **Description**: The accuracy for symmetry analysis. Typically, the default value is good enough, but if the lattice parameters or atom positions in STRU file are not accurate enough, this value should be enlarged. > Note: if *[calculation](#calculation)==cell_relax*, this value can be dynamically changed corresponding to the variation of accuracy of the lattice parameters and atom positions during the relaxation. The new value will be printed in `OUT.${suffix}/running_cell-relax.log` in that case. - **Default**: 1.0e-6 -- **Unit**: Bohr +- **Unit**: Bohr ### symmetry_autoclose @@ -553,13 +553,13 @@ These variables are used to control general system parameters. ### kpar - **Type**: Integer -- **Description**: divide all processors into kpar groups, and k points will be distributed among each group. The value taken should be less than or equal to the number of k points as well as the number of MPI processes. +- **Description**: Divide all processors into kpar groups, and k points will be distributed among each group. The value taken should be less than or equal to the number of k points as well as the number of MPI processes. - **Default**: 1 ### bndpar - **Type**: Integer -- **Description**: divide all processors into bndpar groups, and bands (only stochastic orbitals now) will be distributed among each group. It should be larger than 0. +- **Description**: Divide all processors into bndpar groups, and bands (only stochastic orbitals now) will be distributed among each group. It should be larger than 0. - **Default**: 1 ### latname @@ -567,22 +567,22 @@ These variables are used to control general system parameters. - **Type**: String - **Description**: Specifies the type of Bravias lattice. When set to `none`, the three lattice vectors are supplied explicitly in STRU file. When set to a certain Bravais lattice type, there is no need to provide lattice vector, but a few lattice parameters might be required. For more information regarding this parameter, consult the [page on STRU file](stru.md). - Available options are (correspondence with ibrav in QE(Quantum Espresso) is given in parenthesis): + Available options are: - none: free structure - - sc: simple cubic (1) - - fcc: face-centered cubic (2) - - bcc: body-centered cubic (3) - - hexagonal: hexagonal (4) - - trigonal: trigonal (5) - - st: simple tetragonal (6) - - bct: body-centered tetragonal (7) - - so: orthorhombic (8) - - baco: base-centered orthorhombic (9) - - fco: face-centered orthorhombic (10) - - bco: body-centered orthorhombic (11) - - sm: simple monoclinic (12) - - bacm: base-centered monoclinic (13) - - triclinic: triclinic (14) + - sc: simple cubic + - fcc: face-centered cubic + - bcc: body-centered cubic + - hexagonal: hexagonal + - trigonal: trigonal + - st: simple tetragonal + - bct: body-centered tetragonal + - so: orthorhombic + - baco: base-centered orthorhombic + - fco: face-centered orthorhombic + - bco: body-centered orthorhombic + - sm: simple monoclinic + - bacm: base-centered monoclinic + - triclinic: triclinic - **Default**: none ### init_wfc @@ -625,7 +625,8 @@ These variables are used to control general system parameters. ### mem_saver - **Type**: Boolean -- **Description**: Used only for nscf calculations. +- **Availability**: Used only for nscf calculations with plane wave basis set. +- **Description**: Save memory when performing nscf calculations. - 0: no memory saving techniques are used. - 1: a memory saving technique will be used for many k point calculations. @@ -634,7 +635,7 @@ These variables are used to control general system parameters. ### diago_proc - **Type**: Integer -- **Availability**: pw base +- **Availability**: Used only for plane wave basis set. - **Description**: - 0: it will be set to the number of MPI processes. Normally, it is fine just leave it to the default value. - `>0`: it specifies the number of processes used for carrying out diagonalization. Must be less than or equal to total number of MPI processes. Also, when cg diagonalization is used, diago_proc must be the same as the total number of MPI processes. @@ -659,7 +660,7 @@ If only one value is set (such as `kspacing 0.5`), then kspacing values of a/b/c ### min_dist_coef - **Type**: Real -- **Description**: a factor related to the allowed minimum distance between two atoms. At the beginning, ABACUS will check the structure, and if the distance of two atoms is shorter than min_dist_coef*(standard covalent bond length), we think this structure is unreasonable. If you want to calculate some structures in extreme conditions like high pressure, you should set this parameter as a smaller value or even 0. +- **Description**: A factor related to the allowed minimum distance between two atoms. At the beginning, ABACUS will check the structure, and if the distance of two atoms is shorter than min_dist_coef*(standard covalent bond length), we think this structure is unreasonable. If you want to calculate some structures in extreme conditions like high pressure, you should set this parameter as a smaller value or even 0. - **Default**: 0.2 ### device @@ -679,17 +680,10 @@ If only one value is set (such as `kspacing 0.5`), then kspacing values of a/b/c ### precision - **Type**: String -- **Description**: Specifies the precision of the PW_SCF calculation. - - Available options are: - +- **Availability**: Used only for plane wave basis set. +- **Description**: Specifies the precision when performing scf calculation. - single: single precision - double: double precision - - Known limitations: - - - pw basis: required by the `single` precision options - - cg/bpcg/dav ks_solver: required by the `single` precision options - **Default**: double ### nb2d @@ -714,7 +708,7 @@ These variables are used to control parameters related to input files. ### stru_file - **Type**: String -- **Description**: the name of the structure file +- **Description**: The name of the structure file. - Containing various information about atom species, including pseudopotential files, local orbitals files, cell information, atom positions, and whether atoms should be allowed to move. - When [calculation](#calculation) is set to `md` and [md_restart](#md_restart) is set to `true`, this keyword will NOT work. - Refer to [Doc](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/advanced/input_files/stru.md) @@ -723,7 +717,7 @@ These variables are used to control parameters related to input files. ### kpoint_file - **Type**: String -- **Description**: the name of the k-points file +- **Description**: The name of the k-point file that includes the k-point information of Brillouin zone. - In atomic orbitals basis with `gamma_only` set to true, the `KPT` file is unnecessary, because a `KPT` file will be generated automatically. - When more than one k-points are required, an explicit `KPT` file is mandatory. - Refer to [Doc](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/advanced/input_files/kpt.md) @@ -732,7 +726,7 @@ These variables are used to control parameters related to input files. ### pseudo_dir - **Type**: String -- **Description**: the pseudopotential file directory +- **Description**: The direcotyr of pseudopotential files. - This parameter is combined with the pseudopotential filenames in the STRU file to form the complete pseudopotential file paths. - Example: set pseudo_dir to "../" with "Si.upf" which specified under "ATOMIC_SPECIES" in STRU file, ABACUS will open the pseudopotential file in path "../Si.upf". - **Default**: "" @@ -740,7 +734,7 @@ These variables are used to control parameters related to input files. ### orbital_dir - **Type**: String -- **Description**: the orbital file directory +- **Description**: The directory to save numerical atomic orbitals. - This parameter is combined with orbital filenames in the STRU file to form the complete orbital file paths. - Example: set orbital_dir to "../" with "Si.orb" which specified under "NUMERICAL_ORBITAL" in STRU file, ABACUS will open the orbital file in path "../Si.orb". - **Default**: "" @@ -755,7 +749,7 @@ These variables are used to control parameters related to input files. ### restart_load - **Type**: Boolean -- **Availability**: Numerical atomic orbital basis +- **Availability**: Used only when numerical atomic orbitals are employed as basis set. - **Description**: If [restart_save](#restart_save) is set to true and an electronic iteration is finished, calculations can be restarted from the charge density file, which are saved in the former calculation. Please ensure [read_file_dir](#read_file_dir) is correct, and the charge density file exist. If EXX(exact exchange) is calculated (i.e. *[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*), the Hexx(R) files in the same folder for each processor will also be read. @@ -777,15 +771,17 @@ These variables are used to control the plane wave related parameters. ### ecutwfc - **Type**: Real -- **Description**: Energy cutoff for plane wave functions, the unit is **Rydberg**. Note that even for localized orbitals basis, you still need to setup an energy cutoff for this system. Because our local pseudopotential parts and the related force are calculated from plane wave basis set, etc. Also, because our orbitals are generated by matching localized orbitals to a chosen set of wave functions from a certain energy cutoff, this set of localize orbitals is most accurate under this same plane wave energy cutoff. +- **Description**: Energy cutoff for plane wave functions. Note that even for localized orbitals basis, you still need to setup an energy cutoff for this system. Because our local pseudopotential parts and the related force are calculated from plane wave basis set, etc. Also, because our orbitals are generated by matching localized orbitals to a chosen set of wave functions from a certain energy cutoff, this set of localize orbitals is most accurate under this same plane wave energy cutoff. > `ecutwfc` and `ecutrho` can be set simultaneously. Besides, if only one parameter is set, abacus will automatically set another parameter based on the 4-time relationship. If both parameters are not set, the default values will be employed. -- **Default**: 50 Ry (PW basis), 100 Ry (LCAO basis) +- **Default**: 50 for PW basis, 100 for LCAO basis +- **Unit**: Ry ### ecutrho - **Type**: Real -- **Description**: Energy cutoff for charge density and potential, the unit is **Rydberg**. For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. For ultrasoft pseudopotential a larger value than the default is often desirable (`ecutrho` = 8 to 12 times `ecutwfc`, typically). The use of gradient-corrected functional, especially in cells with vacuum, or for pseudopotential without non-linear core correction, usually requires an higher values of `ecutrho` to be accurately converged. +- **Description**: Energy cutoff for charge density and potential. For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. For ultrasoft pseudopotential a larger value than the default is often desirable (`ecutrho` = 8 to 12 times `ecutwfc`, typically). The use of gradient-corrected functional, especially in cells with vacuum, or for pseudopotential without non-linear core correction, usually requires an higher values of `ecutrho` to be accurately converged. - **Default**: 4*ecutwfc +- **Unit**: Ry ### nx, ny, nz @@ -808,7 +804,8 @@ These variables are used to control the plane wave related parameters. ### pw_seed - **Type**: Integer -- **Description**: Only useful for plane wave basis only now. It is the random seed to initialize wave functions. Only positive integers are available. +- **Availability**: Only used for plane wave basis. +- **Description**: Specify the random seed to initialize wave functions. Only positive integers are available. - **Default**:0 ### pw_diag_thr @@ -902,20 +899,23 @@ These variables are used to control the numerical atomic orbitals related parame ### lcao_dk - **Type**: Real -- **Description**: k spacing (in Bohr${}^{-1}$) for two-center integrals. The two-center integration table are obtained via a k space integral on a uniform grid with spacing `lcao_dk`. +- **Description**: the interval of k points for two-center integrals. The two-center integration table are obtained via a k space integral on a uniform grid with spacing `lcao_dk`. - **Default**: 0.01 +- **Unit**: Bohr${}^{-1}$ ### lcao_dr - **Type**: Real -- **Description**: r spacing (in Bohr) of the integration table of two-center integrals. +- **Description**: r spacing of the integration table of two-center integrals. - **Default**: 0.01 +- **Unit**: Bohr ### lcao_rmax - **Type**: Real -- **Description**: Maximum distance (in Bohr) for the two-center integration table. +- **Description**: Maximum distance for the two-center integration table. - **Default**: 30 +- **Unit**: Bohr ### search_radius @@ -941,8 +941,7 @@ These variables are used to control the numerical atomic orbitals related parame ### num_stream - **Type** :int -- **Description**: choose the number of streams in GPU when we compute the `LCAO`. According to different devices , we may have different effects.For most devices,the stream is -enough when the number is bigger then 2. +- **Description**: The number of streams used in GPU calculations (only for LCAO). For most devices, the performance is satisfactory when the number is larger than 2. - **Default** : "4" [back to top](#full-list-of-input-keywords) @@ -956,9 +955,9 @@ calculations. - **Type**: String - **Description**: Choose the basis set. - - **pw**: Using plane-wave basis set only. - - **lcao**: Using localized atomic orbital sets. - - **lcao_in_pw**: Expand the localized atomic set in plane-wave basis, non-self-consistent field calculation not tested. + - pw: Using plane-wave basis set only. + - lcao: Using localized atomic orbital sets. + - lcao_in_pw: Expand the localized atomic set in plane-wave basis, non-self-consistent field calculation not tested. - **Default**: pw ### ks_solver @@ -968,21 +967,21 @@ calculations. For plane-wave basis, - - **cg**: cg method. - - **bpcg**: bpcg method, which is a block-parallel Conjugate Gradient (CG) method, typically exhibits higher acceleration in a GPU environment. - - **dav**: the Davidson algorithm. - - **dav_subspace**: Davidson algorithm without orthogonalization operation, this method is the most recommended for efficiency. `pw_diag_ndim` can be set to 2 for this method. + - cg: The conjugate-gradient (CG) method. + - bpcg: The BPCG method, which is a block-parallel Conjugate Gradient (CG) method, typically exhibits higher acceleration in a GPU environment. + - dav: The Davidson algorithm. + - dav_subspace: The Davidson algorithm without orthogonalization operation, this method is the most recommended for efficiency. `pw_diag_ndim` can be set to 2 for this method. - For atomic orbitals basis, + For numerical atomic orbitals basis, - - **lapack**: This method is only avaliable for serial version. For parallel version please use **scalapack_gvx**. - - **genelpa**: This method should be used if you choose localized orbitals. - - **scalapack_gvx**: Scalapack can also be used for localized orbitals. - - **cusolver**: This method needs building with CUDA and at least one gpu is available. - - **cusolvermp**: This method supports multi-GPU acceleration and needs building with CUDA。 Note that when using cusolvermp, you should set the number of MPI processes to be equal to the number of GPUs. - - **elpa**: The ELPA solver supports both CPU and GPU. By setting the `device` to GPU, you can launch the ELPA solver with GPU acceleration (provided that you have installed a GPU-supported version of ELPA, which requires you to manually compile and install ELPA, and the ABACUS should be compiled with -DUSE_ELPA=ON and -DUSE_CUDA=ON). The ELPA solver also supports multi-GPU acceleration. + - lapack: Use LAPACK to diagonalize the Hamiltonian, only used for serial version + - genelpa: Use GEN-ELPA to diagonalize the Hamiltonian. + - scalapack_gvx: Use Scalapack to diagonalize the Hamiltonian. + - cusolver: Use CUSOLVER to diagonalize the Hamiltonian, at least one GPU is needed. + - cusolvermp: Use CUSOLVER to diagonalize the Hamiltonian, supporting multi-GPU devices. Note that you should set the number of MPI processes equal to the number of GPUs. + - elpa: The ELPA solver supports both CPU and GPU. By setting the `device` to GPU, you can launch the ELPA solver with GPU acceleration (provided that you have installed a GPU-supported version of ELPA, which requires you to manually compile and install ELPA, and the ABACUS should be compiled with -DUSE_ELPA=ON and -DUSE_CUDA=ON). The ELPA solver also supports multi-GPU acceleration. - If you set ks_solver=`genelpa` for basis_type=`pw`, the program will be stopped with an error message: + If you set ks_solver=`genelpa` for basis_type=`pw`, the program will stop with an error message: ```text genelpa can not be used with plane wave basis. @@ -990,8 +989,8 @@ calculations. Then the user has to correct the input file and restart the calculation. - **Default**: - - **PW basis**: cg. - - **LCAO basis**: + - PW basis: cg. + - LCAO basis: - genelpa (if compiling option `USE_ELPA` has been set) - lapack (if compiling option `ENABLE_MPI` has not been set) - scalapack_gvx (if compiling option `USE_ELPA` has not been set and compiling option `ENABLE_MPI` has been set) @@ -1011,15 +1010,14 @@ calculations. - **Type**: Real - **Description**: - - 0.0: the total number of electrons will be calculated by the sum of valence electrons (i.e. assuming neutral system). + - 0.0: The total number of electrons will be calculated by the sum of valence electrons (i.e. assuming neutral system). - `>0.0`: this denotes the total number of electrons in the system. Must be less than 2*nbands. - **Default**: 0.0 ### nelec_delta - **Type**: Real -- **Description**: - the total number of electrons will be calculated by `nelec`+`nelec_delta`. +- **Description**: The total number of electrons will be calculated by `nelec`+`nelec_delta`. - **Default**: 0.0 ### nupdown @@ -1027,7 +1025,7 @@ calculations. - **Type**: Real - **Description**: - 0.0: no constrain apply to system. - - `>0.0`: this denotes the difference number of electrons between spin-up and spin-down in the system. The range of value must in [-nelec ~ nelec]. It is one method of constraint DFT, the fermi energy level will separate to E_Fermi_up and E_Fermi_down. + - `>0.0`: The different number of electrons between spin-up and spin-down channels. The range of value must be in [-nelec ~ nelec]. It is one type of constrainted DFT method, two Fermi energies will be calculated. - **Default**: 0.0 ### dft_functional @@ -1036,22 +1034,22 @@ calculations. - **Description**: In our package, the XC functional can either be set explicitly using the `dft_functional` keyword in `INPUT` file. If `dft_functional` is not specified, ABACUS will use the xc functional indicated in the pseudopotential file. On the other hand, if dft_functional is specified, it will overwrite the functional from pseudopotentials and performs calculation with whichever functional the user prefers. We further offer two ways of supplying exchange-correlation functional. The first is using 'short-hand' names such as 'LDA', 'PBE', 'SCAN'. A complete list of 'short-hand' expressions can be found in [the source code](../../../source/module_hamilt_general/module_xc/xc_functional.cpp). The other way is only available when ***compiling with LIBXC***, and it allows for supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by a plus sign, for example, dft_functional='LDA_X_1D_EXPONENTIAL+LDA_C_1D_CSC'. The list of LIBXC keywords can be found on its [website](https://libxc.gitlab.io/functionals/). In this way, **we support all the LDA,GGA and mGGA functionals provided by LIBXC**. - Furthermore, the old INPUT parameter exx_hybrid_type for hybrid functionals has been absorbed into dft_functional. Options are `hf` (pure Hartree-Fock), `pbe0`(PBE0), `hse` (Note: in order to use HSE functional, LIBXC is required). Note also that HSE has been tested while PBE0 has NOT been fully tested yet, and the maximum CPU cores for running exx in parallel is $N(N+1)/2$, with N being the number of atoms. And forces for hybrid functionals are not supported yet. + Furthermore, the old INPUT parameter exx_hybrid_type for hybrid functionals has been absorbed into dft_functional. Options are `hf` (pure Hartree-Fock), `pbe0`(PBE0), `hse` (Note: in order to use HSE functional, LIBXC is required). Note also that HSE has been tested while PBE0 has NOT been fully tested yet, and the maximum CPU cores for running exx in parallel is $N(N+1)/2$, with N being the number of atoms. If set to `opt_orb`, the program will not perform hybrid functional calculation. Instead, it is going to generate opt-ABFs as discussed in this [article](https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c00481). -- **Default**: same as UPF file. +- **Default**: Used the same as DFT functional as specified in the pseudopotential files. ### xc_temperature - **Type**: Real -- **Description**: specifies temperature when using temperature-dependent XC functionals (KSDT and so on). -- **Default** : 0.0 +- **Description**: Specifies temperature when using temperature-dependent XC functionals (KSDT and so on). +- **Default**: 0.0 - **Unit**: Ry ### pseudo_rcut - **Type**: Real -- **Description**: Cut-off of radial integration for pseudopotentials +- **Description**: Cut-off of radial integration for pseudopotentials. - **Default**: 15 - **Unit**: Bohr @@ -1059,29 +1057,29 @@ calculations. - **Type**: Integer - **Description**: - - 0: use our own mesh for radial integration of pseudopotentials - - 1: use the mesh that is consistent with quantum espresso + - 0: Use a mesh for radial integration of pseudopotentials. + - 1: Use the mesh that is consistent with quantum espresso - **Default**: 0 ### nspin - **Type**: Integer - **Description**: The number of spin components of wave functions. - - **1**: Spin degeneracy - - **2**: Collinear spin polarized. - - **4**: For the case of [noncollinear polarized](../scf/spin.md#noncollinear-spin-polarized-calculations), nspin will be automatically set to 4 without being specified by the user. + - 1: Spin degeneracy + - 2: Collinear spin polarized. + - 4: For the case of [noncollinear polarized](../scf/spin.md#noncollinear-spin-polarized-calculations), nspin will be automatically set to 4 without being specified by the user. - **Default**: 1 ### smearing_method - **Type**: String - **Description**: It indicates which occupation and smearing method is used in the calculation. - - **fixed**: fixed occupations (available for non-coductors only) - - **gauss** or **gaussian**: Gaussian smearing method. - - **mp**: methfessel-paxton smearing method; recommended for metals. - - **mp2**: 2-nd methfessel-paxton smearing method; recommended for metals. - - **mv** or **cold**: marzari-vanderbilt smearing method. - - **fd**: Fermi-Dirac smearing method: $f=1/\{1+\exp[(E-\mu)/kT]\}$ and smearing_sigma below is the temperature $T$ (in Ry). + - fixed: fixed occupations (available for non-coductors only) + - gauss or gaussian: Gaussian smearing method. + - mp: methfessel-paxton smearing method; recommended for metals. + - mp2: 2-nd methfessel-paxton smearing method; recommended for metals. + - mv or cold: marzari-vanderbilt smearing method. + - fd: Fermi-Dirac smearing method: $f=1/\{1+\exp[(E-\mu)/kT]\}$ and smearing_sigma below is the temperature $T$ (in Ry). - **Default**: gauss ### smearing_sigma @@ -1102,9 +1100,9 @@ calculations. - **Type**: String - **Description**: Charge mixing methods. - - **plain**: Just simple mixing. - - **pulay**: Standard Pulay method. [P. Pulay Chemical Physics Letters, (1980)](https://www.sciencedirect.com/science/article/abs/pii/0009261480803964) - - **broyden**: Simplified modified Broyden method. [D.D. Johnson Physical Review B (1988)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807) + - plain: Just simple mixing. + - pulay: Standard Pulay method. [P. Pulay Chemical Physics Letters, (1980)](https://www.sciencedirect.com/science/article/abs/pii/0009261480803964) + - broyden: Simplified modified Broyden method. [D.D. Johnson Physical Review B (1988)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38.12807) In general, the convergence of the Broyden method is slightly faster than that of the Pulay method. - **Default**: broyden @@ -1114,10 +1112,10 @@ calculations. - **Type**: Real - **Description**: In general, the formula of charge mixing can be written as $\rho_{new} = \rho_{old} + \beta * \rho_{update}$, where $\rho_{new}$ represents the new charge density after charge mixing, $\rho_{old}$ represents the charge density in previous step, $\rho_{update}$ is obtained through various mixing methods, and $\beta$ is set by the parameter `mixing_beta`. A lower value of 'mixing_beta' results in less influence of $\rho_{update}$ on $\rho_{new}$, making the self-consistent field (SCF) calculation more stable. However, it may require more steps to achieve convergence. We recommend the following options: - - **0.8**: `nspin=1` - - **0.4**: `nspin=2` and `nspin=4` - - **0**: keep charge density unchanged, usually used for restarting with `init_chg=file` or testing. - - **0.1 or less**: if convergence of SCF calculation is difficult to reach, please try `0 < mixing_beta < 0.1`. + - 0.8: `nspin=1` + - 0.4: `nspin=2` and `nspin=4` + - 0: keep charge density unchanged, usually used for restarting with `init_chg=file` or testing. + - 0.1 or less: if convergence of SCF calculation is difficult to reach, please try `0 < mixing_beta < 0.1`. Note: For low-dimensional large systems, the setup of `mixing_beta=0.1`, `mixing_ndim=20`, and `mixing_gg0=1.0` usually works well. @@ -1158,8 +1156,8 @@ Note that `mixing_beta_mag` is not euqal to `mixing_beta` means that $\rho_{up}$ - **Type**: Real - **Description**: Whether to perfom Kerker scaling for charge density. - - **>0**: The high frequency wave vectors will be suppressed by multiplying a scaling factor $\frac{k^2}{k^2+gg0^2}$. Setting `mixing_gg0 = 1.0` is normally a good starting point. Kerker preconditioner will be automatically turned off if `mixing_beta <= 0.1`. - - **0**: No Kerker scaling is performed. + - >0: The high frequency wave vectors will be suppressed by multiplying a scaling factor $\frac{k^2}{k^2+gg0^2}$. Setting `mixing_gg0 = 1.0` is normally a good starting point. Kerker preconditioner will be automatically turned off if `mixing_beta <= 0.1`. + - 0: No Kerker scaling is performed. For systems that are difficult to converge, particularly metallic systems, enabling Kerker scaling may aid in achieving convergence. - **Default**: 1.0 @@ -1174,7 +1172,7 @@ Note that `mixing_beta_mag` is not euqal to `mixing_beta` means that $\rho_{up}$ ### mixing_gg0_min - **Type**: Real -- **Description**: the minimum kerker coefficient +- **Description**: The minimum kerker coefficient. - **Default**: 0.1 ### mixing_angle @@ -1193,8 +1191,8 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The - **Type**: Boolean - **Availability**: Only relevant for meta-GGA calculations. - **Description**: Whether to mix the kinetic energy density. - - **True**: The kinetic energy density will also be mixed. It seems for general cases, SCF converges fine even without this mixing. However, if there is difficulty in converging SCF for meta-GGA, it might be helpful to turn this on. - - **False**: The kinetic energy density will not be mixed. + - True: The kinetic energy density will also be mixed. It seems for general cases, SCF converges fine even without this mixing. However, if there is difficulty in converging SCF for meta-GGA, it might be helpful to turn this on. + - False: The kinetic energy density will not be mixed. - **Default**: False ### mixing_dftu @@ -1202,8 +1200,8 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The - **Type**: Boolean - **Availability**: Only relevant for DFT+U calculations. - **Description**: Whether to mix the occupation matrices. - - **True**: The occupation matrices will also be mixed by plain mixing. From experience this is not very helpful if the +U calculation does not converge. - - **False**: The occupation matrices will not be mixed. + - True: The occupation matrices will also be mixed by plain mixing. From experience this is not very helpful if the +U calculation does not converge. + - False: The occupation matrices will not be mixed. - **Default**: False ### gamma_only @@ -1211,8 +1209,8 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The - **Type**: Integer - **Availability**: Only used in localized orbitals set - **Description**: Whether to use gamma_only algorithm. - - **0**: more than one k-point is used and the ABACUS is slower compared to the gamma only algorithm. - - **1**: ABACUS uses gamma only, the algorithm is faster and you don't need to specify the k-points file. + - 0: more than one k-point is used and the ABACUS is slower compared to the gamma only algorithm. + - 1: ABACUS uses gamma only, the algorithm is faster and you don't need to specify the k-points file. Note: If gamma_only is set to 1, the KPT file will be overwritten. So make sure to turn off gamma_only for multi-k calculations. @@ -1248,8 +1246,8 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The - **Type**: Integer - **Description**: Choose the calculation method of convergence criterion. - - **1**: the criterion is defined as $\Delta\rho_G = \frac{1}{2}\iint{\frac{\Delta\rho(r)\Delta\rho(r')}{|r-r'|}d^3r d^3r'}$, which is used in SCF of PW basis with unit Ry. - - **2**: the criterion is defined as $\Delta\rho_R = \frac{1}{N_e}\int{|\Delta\rho(r)|d^3r}$, where $N_e$ is the number of electron, which is used in SCF of LCAO with unit **dimensionless**. + - 1: the criterion is defined as $\Delta\rho_G = \frac{1}{2}\iint{\frac{\Delta\rho(r)\Delta\rho(r')}{|r-r'|}d^3r d^3r'}$, which is used in SCF of PW basis with unit Ry. + - 2: the criterion is defined as $\Delta\rho_R = \frac{1}{N_e}\int{|\Delta\rho(r)|d^3r}$, where $N_e$ is the number of electron, which is used in SCF of LCAO with unit **dimensionless**. - **Default**: 1 (plane-wave basis), or 2 (localized atomic orbital basis). @@ -1258,8 +1256,8 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The - **Type**: bool - **Description**: For systems that are difficult to converge, the SCF process may exhibit oscillations in charge density, preventing further progress toward the specified convergence criteria and resulting in continuous oscillation until the maximum number of steps is reached; this greatly wastes computational resources. To address this issue, this function allows ABACUS to terminate the SCF process early upon detecting oscillations, thus reducing subsequent meaningless calculations. The detection of oscillations is based on the slope of the logarithm of historical drho values.. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_os_thr`, stop the SCF. - - **0**: The SCF will continue to run regardless of whether there is oscillation or not. - - **1**: If the calculated slope is larger than `scf_os_thr`, stop the SCF. + - 0: The SCF will continue to run regardless of whether there is oscillation or not. + - 1: If the calculated slope is larger than `scf_os_thr`, stop the SCF. - **Default**: false @@ -1286,25 +1284,25 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The - **Type**: String - **Description**: Methods to do extrapolation of density when ABACUS is doing geometry relaxations or molecular dynamics. - - **atomic**: atomic extrapolation. - - **first-order**: first-order extrapolation. - - **second-order**: second-order extrapolation. + - atomic: atomic extrapolation. + - first-order: first-order extrapolation. + - second-order: second-order extrapolation. - **Default**: first-order (geometry relaxations), second-order (molecular dynamics), else atomic ### lspinorb - **Type**: Boolean - **Description**: Whether to consider spin-orbital coupling effect in the calculation. - - **True**: Consider spin-orbital coupling effect, and `nspin` is also automatically set to 4. - - **False**: Do not consider spin-orbital coupling effect. + - True: Consider spin-orbital coupling effect, and `nspin` is also automatically set to 4. + - False: Do not consider spin-orbital coupling effect. - **Default**: False ### noncolin - **Type**: Boolean - **Description**: Whether to allow non-collinear polarization, in which case the coupling between spin up and spin down will be taken into account. - - **True**: Allow non-collinear polarization, and `nspin` is also automatically set to 4. - - **False**: Do not allow non-collinear polarization. + - True: Allow non-collinear polarization, and `nspin` is also automatically set to 4. + - False: Do not allow non-collinear polarization. - **Default**: False ### soc_lambda @@ -1322,7 +1320,7 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The ## Electronic structure (SDFT) -These variables are used to control the parameters of stochastic DFT (SDFT), mix stochastic-deterministic DFT (MDFT), or complete-basis Chebyshev method (CT). In the following text, stochastic DFT is used to refer to these three methods. We suggest using SDFT to calculate high-temperature systems and we only support [smearing_method](#smearing_method) "fd". Both "scf" and "nscf" [calculation](#calculation) are supported. +These variables are used to control the parameters of stochastic DFT (SDFT), mixed stochastic-deterministic DFT (MDFT), or complete-basis Chebyshev method (CT). In the following text, stochastic DFT is used to refer to these three methods. We suggest using SDFT to calculate high-temperature systems and we only support [smearing_method](#smearing_method) "fd". Both "scf" and "nscf" [calculation](#calculation) are supported. ### method_sto @@ -1461,14 +1459,14 @@ These variables are used to control the geometry relaxation. ### force_thr - **Type**: Real -- **Description**: Threshold of the force convergence in Ry/Bohr. The threshold is compared with the largest force among all of the atoms. The recommended value for using atomic orbitals is 0.04 eV/Angstrom (0.0016 Ry/Bohr). The parameter is equivalent to [force_thr_ev](#force_thr_ev) except for the unit. You may choose either you like. +- **Description**: Threshold of the force convergence. The threshold is compared with the largest force among all of the atoms. The recommended value for using atomic orbitals is 0.04 eV/Angstrom (0.0016 Ry/Bohr). The parameter is equivalent to [force_thr_ev](#force_thr_ev) except for the unit, you can choose either you like. - **Default**: 0.001 - **Unit**: Ry/Bohr (25.7112 eV/Angstrom) ### force_thr_ev - **Type**: Real -- **Description**: Threshold of the force convergence in eV/Angstrom. The threshold is compared with the largest force among all of the atoms. The recommended value for using atomic orbitals is 0.04 eV/Angstrom (0.0016 Ry/Bohr). The parameter is equivalent to [force_thr](#force_thr) except for the unit. You may choose either you like. +- **Description**: Threshold of the force convergence. The threshold is compared with the largest force among all of the atoms. The recommended value for using atomic orbitals is 0.04 eV/Angstrom (0.0016 Ry/Bohr). The parameter is equivalent to [force_thr](#force_thr) except for the unit. You may choose either you like. - **Default**: 0.0257112 - **Unit**: eV/Angstrom (0.03889 Ry/Bohr) @@ -1539,15 +1537,15 @@ These variables are used to control the geometry relaxation. - **Type**: String - **Availability**: only used when `calculation` set to `cell-relax` - **Description**: Axes that are fixed during cell relaxation. Possible choices are: - - **None**: default; all of the axes can relax - - **volume**: relaxation with fixed volume - - **shape**: fix shape but change volume (i.e. only lattice constant changes) - - **a**: fix a axis during relaxation - - **b**: fix b axis during relaxation - - **c**: fix c axis during relaxation - - **ab**: fix both a and b axes during relaxation - - **ac**: fix both a and c axes during relaxation - - **bc**: fix both b and c axes during relaxation + - None**: default; all of the axes can relax + - volume**: relaxation with fixed volume + - shape**: fix shape but change volume (i.e. only lattice constant changes) + - a: fix a axis during relaxation + - b: fix b axis during relaxation + - c: fix c axis during relaxation + - ab: fix both a and b axes during relaxation + - ac: fix both a and c axes during relaxation + - bc: fix both b and c axes during relaxation > Note : fixed_axes = "shape" and "volume" are only available for [relax_new](#relax_new) = True @@ -1558,8 +1556,8 @@ These variables are used to control the geometry relaxation. - **Type**: Boolean - **Availability**: Must be used along with [relax_new](#relax_new) set to True, and a specific [latname](#latname) must be provided - **Description**: - - **True**: the lattice type will be preserved during relaxation - - **False**: No restrictions are exerted during relaxation in terms of lattice type + - True: the lattice type will be preserved during relaxation + - False: No restrictions are exerted during relaxation in terms of lattice type > Note: it is possible to use `fixed_ibrav` with `fixed_axes`, but please make sure you know what you are doing. For example, if we are doing relaxation of a simple cubic lattice (`latname` = "sc"), and we use `fixed_ibrav` along with `fixed_axes` = "volume", then the cell is never allowed to move and as a result, the relaxation never converges. @@ -1569,8 +1567,8 @@ These variables are used to control the geometry relaxation. - **Type**: Boolean - **Description**: - - **True**: The direct coordinates of atoms will be preserved during variable-cell relaxation. - - **False**: No restrictions are exerted on positions of all atoms. However, users can still fix certain components of certain atoms by using the `m` keyword in `STRU` file. For the latter option, check the end of this [instruction](stru.md). + - True: The direct coordinates of atoms will be preserved during variable-cell relaxation. + - False: No restrictions are exerted on positions of all atoms. However, users can still fix certain components of certain atoms by using the `m` keyword in `STRU` file. For the latter option, check the end of this [instruction](stru.md). - **Default**: False ### cell_factor @@ -1890,7 +1888,7 @@ The band (KS orbital) energy for each (k-point, spin, band) will be printed in t If EXX(exact exchange) is calculated (i.e. *[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*), the Hexx(R) files for each processor will also be saved in the above folder, which can be read in EXX calculation with *[restart_load](#restart_load)==True*. - **Default**: False -### rpa +### rpa (Under Development Feature) - **Type**: Boolean - **Description**: Generate output files used in rpa calculations. @@ -4267,7 +4265,7 @@ These variables are used to control the usage of PEXSI (Pole Expansion and Selec [back to top](#full-list-of-input-keywords) -## Linear Response TDDFT +## Linear Response TDDFT (Under Development Feature) These parameters are used to solve the excited states using. e.g. LR-TDDFT. @@ -4365,7 +4363,7 @@ The output files are `OUT.${suffix}/Excitation_Energy.dat` and `OUT.${suffix}/Ex - **Description**: Atomic basis set size for each atom type (with the same order as in `STRU`) in FHI-aims. - **Default**: {} (empty list, where ABACUS use its own basis set size) -## Reduced Density Matrix Functional Theory +## Reduced Density Matrix Functional Theory (Under Development Feature) ab-initio methods and the xc-functional parameters used in RDMFT. The physical quantities that RDMFT temporarily expects to output are the kinetic energy, total energy, and 1-RDM of the system in the ground state, etc. diff --git a/tests/01_PW/011_PW_UPF100_Al/INPUT b/tests/01_PW/001_PW_UPF100_Al/INPUT similarity index 76% rename from tests/01_PW/011_PW_UPF100_Al/INPUT rename to tests/01_PW/001_PW_UPF100_Al/INPUT index 459347bea3..ce246b07d4 100644 --- a/tests/01_PW/011_PW_UPF100_Al/INPUT +++ b/tests/01_PW/001_PW_UPF100_Al/INPUT @@ -9,16 +9,16 @@ pseudo_dir ../../PP_ORB #Parameters (2.Iteration) ecutwfc 30 -scf_thr 1e-9 -scf_nmax 100 +scf_thr 1e-9 +scf_nmax 100 #Parameters (3.Basis) basis_type pw -latname fcc +latname fcc #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 +smearing_method gauss +smearing_sigma 0.002 #Parameters (5.Mixing) mixing_type broyden diff --git a/tests/01_PW/002_PW_15_f/KPT b/tests/01_PW/001_PW_UPF100_Al/KPT similarity index 100% rename from tests/01_PW/002_PW_15_f/KPT rename to tests/01_PW/001_PW_UPF100_Al/KPT diff --git a/tests/01_PW/001_PW_UPF100_Al/README b/tests/01_PW/001_PW_UPF100_Al/README new file mode 100644 index 0000000000..125989633c --- /dev/null +++ b/tests/01_PW/001_PW_UPF100_Al/README @@ -0,0 +1 @@ +Test upf100 pseudopotential for Al with 3 electrons, symmetry=on diff --git a/tests/01_PW/011_PW_UPF100_Al/STRU b/tests/01_PW/001_PW_UPF100_Al/STRU similarity index 100% rename from tests/01_PW/011_PW_UPF100_Al/STRU rename to tests/01_PW/001_PW_UPF100_Al/STRU diff --git a/tests/01_PW/011_PW_UPF100_Al/result.ref b/tests/01_PW/001_PW_UPF100_Al/result.ref similarity index 100% rename from tests/01_PW/011_PW_UPF100_Al/result.ref rename to tests/01_PW/001_PW_UPF100_Al/result.ref diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/INPUT b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT similarity index 100% rename from tests/01_PW/012_PW_UPF100_RAPPE_Fe/INPUT rename to tests/01_PW/002_PW_UPF100_RAPPE_Fe/INPUT diff --git a/tests/01_PW/006_PW_BLPS/KPT b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/KPT similarity index 100% rename from tests/01_PW/006_PW_BLPS/KPT rename to tests/01_PW/002_PW_UPF100_RAPPE_Fe/KPT diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/README b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/README similarity index 100% rename from tests/01_PW/012_PW_UPF100_RAPPE_Fe/README rename to tests/01_PW/002_PW_UPF100_RAPPE_Fe/README diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/STRU b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/STRU similarity index 100% rename from tests/01_PW/012_PW_UPF100_RAPPE_Fe/STRU rename to tests/01_PW/002_PW_UPF100_RAPPE_Fe/STRU diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/result.ref b/tests/01_PW/002_PW_UPF100_RAPPE_Fe/result.ref similarity index 100% rename from tests/01_PW/012_PW_UPF100_RAPPE_Fe/result.ref rename to tests/01_PW/002_PW_UPF100_RAPPE_Fe/result.ref diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT b/tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT similarity index 100% rename from tests/01_PW/013_PW_UPF100_USPP_Fe/INPUT rename to tests/01_PW/003_PW_UPF100_USPP_Fe/INPUT diff --git a/tests/01_PW/008_PW_GTH/KPT b/tests/01_PW/003_PW_UPF100_USPP_Fe/KPT similarity index 100% rename from tests/01_PW/008_PW_GTH/KPT rename to tests/01_PW/003_PW_UPF100_USPP_Fe/KPT diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/README b/tests/01_PW/003_PW_UPF100_USPP_Fe/README similarity index 100% rename from tests/01_PW/013_PW_UPF100_USPP_Fe/README rename to tests/01_PW/003_PW_UPF100_USPP_Fe/README diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/STRU b/tests/01_PW/003_PW_UPF100_USPP_Fe/STRU similarity index 100% rename from tests/01_PW/013_PW_UPF100_USPP_Fe/STRU rename to tests/01_PW/003_PW_UPF100_USPP_Fe/STRU diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref b/tests/01_PW/003_PW_UPF100_USPP_Fe/result.ref similarity index 100% rename from tests/01_PW/013_PW_UPF100_USPP_Fe/result.ref rename to tests/01_PW/003_PW_UPF100_USPP_Fe/result.ref diff --git a/tests/01_PW/014_PW_UPF201/INPUT b/tests/01_PW/004_PW_UPF201_Si/INPUT similarity index 100% rename from tests/01_PW/014_PW_UPF201/INPUT rename to tests/01_PW/004_PW_UPF201_Si/INPUT diff --git a/tests/01_PW/010_PW_LPS8/KPT b/tests/01_PW/004_PW_UPF201_Si/KPT similarity index 100% rename from tests/01_PW/010_PW_LPS8/KPT rename to tests/01_PW/004_PW_UPF201_Si/KPT diff --git a/tests/01_PW/014_PW_UPF201/README b/tests/01_PW/004_PW_UPF201_Si/README similarity index 100% rename from tests/01_PW/014_PW_UPF201/README rename to tests/01_PW/004_PW_UPF201_Si/README diff --git a/tests/01_PW/014_PW_UPF201/STRU b/tests/01_PW/004_PW_UPF201_Si/STRU similarity index 100% rename from tests/01_PW/014_PW_UPF201/STRU rename to tests/01_PW/004_PW_UPF201_Si/STRU diff --git a/tests/01_PW/014_PW_UPF201/result.ref b/tests/01_PW/004_PW_UPF201_Si/result.ref similarity index 100% rename from tests/01_PW/014_PW_UPF201/result.ref rename to tests/01_PW/004_PW_UPF201_Si/result.ref diff --git a/tests/01_PW/002_PW_15_f/INPUT b/tests/01_PW/005_PW_UPF201_Ce_f/INPUT similarity index 100% rename from tests/01_PW/002_PW_15_f/INPUT rename to tests/01_PW/005_PW_UPF201_Ce_f/INPUT diff --git a/tests/01_PW/011_PW_UPF100_Al/KPT b/tests/01_PW/005_PW_UPF201_Ce_f/KPT similarity index 100% rename from tests/01_PW/011_PW_UPF100_Al/KPT rename to tests/01_PW/005_PW_UPF201_Ce_f/KPT diff --git a/tests/01_PW/002_PW_15_f/README b/tests/01_PW/005_PW_UPF201_Ce_f/README similarity index 100% rename from tests/01_PW/002_PW_15_f/README rename to tests/01_PW/005_PW_UPF201_Ce_f/README diff --git a/tests/01_PW/002_PW_15_f/STRU b/tests/01_PW/005_PW_UPF201_Ce_f/STRU similarity index 100% rename from tests/01_PW/002_PW_15_f/STRU rename to tests/01_PW/005_PW_UPF201_Ce_f/STRU diff --git a/tests/01_PW/002_PW_15_f/autotest-CHARGE-DENSITY.restart b/tests/01_PW/005_PW_UPF201_Ce_f/autotest-CHARGE-DENSITY.restart similarity index 100% rename from tests/01_PW/002_PW_15_f/autotest-CHARGE-DENSITY.restart rename to tests/01_PW/005_PW_UPF201_Ce_f/autotest-CHARGE-DENSITY.restart diff --git a/tests/01_PW/002_PW_15_f/autotest-TAU-DENSITY.restart b/tests/01_PW/005_PW_UPF201_Ce_f/autotest-TAU-DENSITY.restart similarity index 100% rename from tests/01_PW/002_PW_15_f/autotest-TAU-DENSITY.restart rename to tests/01_PW/005_PW_UPF201_Ce_f/autotest-TAU-DENSITY.restart diff --git a/tests/01_PW/002_PW_15_f/result.ref b/tests/01_PW/005_PW_UPF201_Ce_f/result.ref similarity index 100% rename from tests/01_PW/002_PW_15_f/result.ref rename to tests/01_PW/005_PW_UPF201_Ce_f/result.ref diff --git a/tests/01_PW/017_PW_UPF201_Eu/INPUT b/tests/01_PW/006_PW_UPF201_Eu/INPUT similarity index 100% rename from tests/01_PW/017_PW_UPF201_Eu/INPUT rename to tests/01_PW/006_PW_UPF201_Eu/INPUT diff --git a/tests/01_PW/001_PW_15_ONCV/KPT b/tests/01_PW/006_PW_UPF201_Eu/KPT similarity index 100% rename from tests/01_PW/001_PW_15_ONCV/KPT rename to tests/01_PW/006_PW_UPF201_Eu/KPT diff --git a/tests/01_PW/017_PW_UPF201_Eu/README b/tests/01_PW/006_PW_UPF201_Eu/README similarity index 100% rename from tests/01_PW/017_PW_UPF201_Eu/README rename to tests/01_PW/006_PW_UPF201_Eu/README diff --git a/tests/01_PW/017_PW_UPF201_Eu/STRU b/tests/01_PW/006_PW_UPF201_Eu/STRU similarity index 100% rename from tests/01_PW/017_PW_UPF201_Eu/STRU rename to tests/01_PW/006_PW_UPF201_Eu/STRU diff --git a/tests/01_PW/017_PW_UPF201_Eu/result.ref b/tests/01_PW/006_PW_UPF201_Eu/result.ref similarity index 100% rename from tests/01_PW/017_PW_UPF201_Eu/result.ref rename to tests/01_PW/006_PW_UPF201_Eu/result.ref diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/INPUT b/tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT similarity index 100% rename from tests/01_PW/019_PW_UPF201_USPP_Fe/INPUT rename to tests/01_PW/007_PW_UPF201_USPP_Fe/INPUT diff --git a/tests/01_PW/012_PW_UPF100_RAPPE_Fe/KPT b/tests/01_PW/007_PW_UPF201_USPP_Fe/KPT similarity index 100% rename from tests/01_PW/012_PW_UPF100_RAPPE_Fe/KPT rename to tests/01_PW/007_PW_UPF201_USPP_Fe/KPT diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/README b/tests/01_PW/007_PW_UPF201_USPP_Fe/README similarity index 100% rename from tests/01_PW/019_PW_UPF201_USPP_Fe/README rename to tests/01_PW/007_PW_UPF201_USPP_Fe/README diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/STRU b/tests/01_PW/007_PW_UPF201_USPP_Fe/STRU similarity index 100% rename from tests/01_PW/019_PW_UPF201_USPP_Fe/STRU rename to tests/01_PW/007_PW_UPF201_USPP_Fe/STRU diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/result.ref b/tests/01_PW/007_PW_UPF201_USPP_Fe/result.ref similarity index 100% rename from tests/01_PW/019_PW_UPF201_USPP_Fe/result.ref rename to tests/01_PW/007_PW_UPF201_USPP_Fe/result.ref diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/INPUT b/tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT similarity index 100% rename from tests/01_PW/020_PW_UPF201_USPP_NaCl/INPUT rename to tests/01_PW/008_PW_UPF201_USPP_NaCl/INPUT diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/KPT b/tests/01_PW/008_PW_UPF201_USPP_NaCl/KPT similarity index 100% rename from tests/01_PW/020_PW_UPF201_USPP_NaCl/KPT rename to tests/01_PW/008_PW_UPF201_USPP_NaCl/KPT diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/README b/tests/01_PW/008_PW_UPF201_USPP_NaCl/README similarity index 100% rename from tests/01_PW/020_PW_UPF201_USPP_NaCl/README rename to tests/01_PW/008_PW_UPF201_USPP_NaCl/README diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/STRU b/tests/01_PW/008_PW_UPF201_USPP_NaCl/STRU similarity index 100% rename from tests/01_PW/020_PW_UPF201_USPP_NaCl/STRU rename to tests/01_PW/008_PW_UPF201_USPP_NaCl/STRU diff --git a/tests/01_PW/020_PW_UPF201_USPP_NaCl/result.ref b/tests/01_PW/008_PW_UPF201_USPP_NaCl/result.ref similarity index 100% rename from tests/01_PW/020_PW_UPF201_USPP_NaCl/result.ref rename to tests/01_PW/008_PW_UPF201_USPP_NaCl/result.ref diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/INPUT b/tests/01_PW/009_PW_UPF201_USPP/INPUT similarity index 100% rename from tests/01_PW/021_PW_UPF201_USPP_NCPP/INPUT rename to tests/01_PW/009_PW_UPF201_USPP/INPUT diff --git a/tests/01_PW/013_PW_UPF100_USPP_Fe/KPT b/tests/01_PW/009_PW_UPF201_USPP/KPT similarity index 100% rename from tests/01_PW/013_PW_UPF100_USPP_Fe/KPT rename to tests/01_PW/009_PW_UPF201_USPP/KPT diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/README b/tests/01_PW/009_PW_UPF201_USPP/README similarity index 100% rename from tests/01_PW/021_PW_UPF201_USPP_NCPP/README rename to tests/01_PW/009_PW_UPF201_USPP/README diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/STRU b/tests/01_PW/009_PW_UPF201_USPP/STRU similarity index 100% rename from tests/01_PW/021_PW_UPF201_USPP_NCPP/STRU rename to tests/01_PW/009_PW_UPF201_USPP/STRU diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/result.ref b/tests/01_PW/009_PW_UPF201_USPP/result.ref similarity index 100% rename from tests/01_PW/021_PW_UPF201_USPP_NCPP/result.ref rename to tests/01_PW/009_PW_UPF201_USPP/result.ref diff --git a/tests/01_PW/018_PW_UPF201_UPF100/INPUT b/tests/01_PW/010_PW_UPF201_UPF100/INPUT similarity index 100% rename from tests/01_PW/018_PW_UPF201_UPF100/INPUT rename to tests/01_PW/010_PW_UPF201_UPF100/INPUT diff --git a/tests/01_PW/014_PW_UPF201/KPT b/tests/01_PW/010_PW_UPF201_UPF100/KPT similarity index 100% rename from tests/01_PW/014_PW_UPF201/KPT rename to tests/01_PW/010_PW_UPF201_UPF100/KPT diff --git a/tests/01_PW/018_PW_UPF201_UPF100/README b/tests/01_PW/010_PW_UPF201_UPF100/README similarity index 100% rename from tests/01_PW/018_PW_UPF201_UPF100/README rename to tests/01_PW/010_PW_UPF201_UPF100/README diff --git a/tests/01_PW/018_PW_UPF201_UPF100/STRU b/tests/01_PW/010_PW_UPF201_UPF100/STRU similarity index 100% rename from tests/01_PW/018_PW_UPF201_UPF100/STRU rename to tests/01_PW/010_PW_UPF201_UPF100/STRU diff --git a/tests/01_PW/018_PW_UPF201_UPF100/result.ref b/tests/01_PW/010_PW_UPF201_UPF100/result.ref similarity index 100% rename from tests/01_PW/018_PW_UPF201_UPF100/result.ref rename to tests/01_PW/010_PW_UPF201_UPF100/result.ref diff --git a/tests/01_PW/011_PW_DJ/INPUT b/tests/01_PW/011_PW_DJ/INPUT new file mode 100644 index 0000000000..811219eaf7 --- /dev/null +++ b/tests/01_PW/011_PW_DJ/INPUT @@ -0,0 +1,17 @@ +INPUT_PARAMETERS + +suffix autotest +pseudo_dir ../../PP_ORB + +nbands 8 +calculation scf +ecutwfc 20 +scf_nmax 20 + +basis_type pw +relax_nmax 1 + +ks_solver cg +mixing_type broyden +mixing_beta 0.7 +mixing_gg0 1.5 diff --git a/tests/01_PW/015_PW_UPF201_Al/KPT b/tests/01_PW/011_PW_DJ/KPT similarity index 100% rename from tests/01_PW/015_PW_UPF201_Al/KPT rename to tests/01_PW/011_PW_DJ/KPT diff --git a/tests/01_PW/022_PW_DOJO/README b/tests/01_PW/011_PW_DJ/README similarity index 100% rename from tests/01_PW/022_PW_DOJO/README rename to tests/01_PW/011_PW_DJ/README diff --git a/tests/01_PW/022_PW_DOJO/STRU b/tests/01_PW/011_PW_DJ/STRU similarity index 100% rename from tests/01_PW/022_PW_DOJO/STRU rename to tests/01_PW/011_PW_DJ/STRU diff --git a/tests/01_PW/022_PW_DOJO/result.ref b/tests/01_PW/011_PW_DJ/result.ref similarity index 100% rename from tests/01_PW/022_PW_DOJO/result.ref rename to tests/01_PW/011_PW_DJ/result.ref diff --git a/tests/01_PW/011_PW_UPF100_Al/README b/tests/01_PW/011_PW_UPF100_Al/README deleted file mode 100644 index 8bbe164222..0000000000 --- a/tests/01_PW/011_PW_UPF100_Al/README +++ /dev/null @@ -1 +0,0 @@ -test upf100 pseudopotential for Al with 3 electrons, symmetry=on diff --git a/tests/01_PW/003_PW_15_LDA/INPUT b/tests/01_PW/012_PW_ONCV_LDA/INPUT similarity index 100% rename from tests/01_PW/003_PW_15_LDA/INPUT rename to tests/01_PW/012_PW_ONCV_LDA/INPUT diff --git a/tests/01_PW/003_PW_15_LDA/KPT b/tests/01_PW/012_PW_ONCV_LDA/KPT similarity index 100% rename from tests/01_PW/003_PW_15_LDA/KPT rename to tests/01_PW/012_PW_ONCV_LDA/KPT diff --git a/tests/01_PW/003_PW_15_LDA/README b/tests/01_PW/012_PW_ONCV_LDA/README similarity index 100% rename from tests/01_PW/003_PW_15_LDA/README rename to tests/01_PW/012_PW_ONCV_LDA/README diff --git a/tests/01_PW/003_PW_15_LDA/STRU b/tests/01_PW/012_PW_ONCV_LDA/STRU similarity index 100% rename from tests/01_PW/003_PW_15_LDA/STRU rename to tests/01_PW/012_PW_ONCV_LDA/STRU diff --git a/tests/01_PW/003_PW_15_LDA/result.ref b/tests/01_PW/012_PW_ONCV_LDA/result.ref similarity index 100% rename from tests/01_PW/003_PW_15_LDA/result.ref rename to tests/01_PW/012_PW_ONCV_LDA/result.ref diff --git a/tests/01_PW/004_PW_15_LibxcLDA/INPUT b/tests/01_PW/013_PW_ONCV_Libxc/INPUT similarity index 100% rename from tests/01_PW/004_PW_15_LibxcLDA/INPUT rename to tests/01_PW/013_PW_ONCV_Libxc/INPUT diff --git a/tests/01_PW/004_PW_15_LibxcLDA/KPT b/tests/01_PW/013_PW_ONCV_Libxc/KPT similarity index 100% rename from tests/01_PW/004_PW_15_LibxcLDA/KPT rename to tests/01_PW/013_PW_ONCV_Libxc/KPT diff --git a/tests/01_PW/004_PW_15_LibxcLDA/README b/tests/01_PW/013_PW_ONCV_Libxc/README similarity index 100% rename from tests/01_PW/004_PW_15_LibxcLDA/README rename to tests/01_PW/013_PW_ONCV_Libxc/README diff --git a/tests/01_PW/004_PW_15_LibxcLDA/STRU b/tests/01_PW/013_PW_ONCV_Libxc/STRU similarity index 100% rename from tests/01_PW/004_PW_15_LibxcLDA/STRU rename to tests/01_PW/013_PW_ONCV_Libxc/STRU diff --git a/tests/01_PW/004_PW_15_LibxcLDA/result.ref b/tests/01_PW/013_PW_ONCV_Libxc/result.ref similarity index 100% rename from tests/01_PW/004_PW_15_LibxcLDA/result.ref rename to tests/01_PW/013_PW_ONCV_Libxc/result.ref diff --git a/tests/01_PW/016_PW_UPF201_BLPS/INPUT b/tests/01_PW/014_PW_UPF201_BLPS/INPUT similarity index 100% rename from tests/01_PW/016_PW_UPF201_BLPS/INPUT rename to tests/01_PW/014_PW_UPF201_BLPS/INPUT diff --git a/tests/01_PW/016_PW_UPF201_BLPS/KPT b/tests/01_PW/014_PW_UPF201_BLPS/KPT similarity index 100% rename from tests/01_PW/016_PW_UPF201_BLPS/KPT rename to tests/01_PW/014_PW_UPF201_BLPS/KPT diff --git a/tests/01_PW/016_PW_UPF201_BLPS/README b/tests/01_PW/014_PW_UPF201_BLPS/README similarity index 100% rename from tests/01_PW/016_PW_UPF201_BLPS/README rename to tests/01_PW/014_PW_UPF201_BLPS/README diff --git a/tests/01_PW/016_PW_UPF201_BLPS/STRU b/tests/01_PW/014_PW_UPF201_BLPS/STRU similarity index 100% rename from tests/01_PW/016_PW_UPF201_BLPS/STRU rename to tests/01_PW/014_PW_UPF201_BLPS/STRU diff --git a/tests/01_PW/016_PW_UPF201_BLPS/result.ref b/tests/01_PW/014_PW_UPF201_BLPS/result.ref similarity index 100% rename from tests/01_PW/016_PW_UPF201_BLPS/result.ref rename to tests/01_PW/014_PW_UPF201_BLPS/result.ref diff --git a/tests/01_PW/008_PW_GTH/INPUT b/tests/01_PW/015_PW_GTH/INPUT similarity index 100% rename from tests/01_PW/008_PW_GTH/INPUT rename to tests/01_PW/015_PW_GTH/INPUT diff --git a/tests/01_PW/018_PW_UPF201_UPF100/KPT b/tests/01_PW/015_PW_GTH/KPT similarity index 100% rename from tests/01_PW/018_PW_UPF201_UPF100/KPT rename to tests/01_PW/015_PW_GTH/KPT diff --git a/tests/01_PW/008_PW_GTH/README b/tests/01_PW/015_PW_GTH/README similarity index 100% rename from tests/01_PW/008_PW_GTH/README rename to tests/01_PW/015_PW_GTH/README diff --git a/tests/01_PW/008_PW_GTH/STRU b/tests/01_PW/015_PW_GTH/STRU similarity index 100% rename from tests/01_PW/008_PW_GTH/STRU rename to tests/01_PW/015_PW_GTH/STRU diff --git a/tests/01_PW/008_PW_GTH/result.ref b/tests/01_PW/015_PW_GTH/result.ref similarity index 100% rename from tests/01_PW/008_PW_GTH/result.ref rename to tests/01_PW/015_PW_GTH/result.ref diff --git a/tests/01_PW/015_PW_UPF201_Al/INPUT b/tests/01_PW/015_PW_UPF201_Al/INPUT deleted file mode 100644 index 6cf72f6e34..0000000000 --- a/tests/01_PW/015_PW_UPF201_Al/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -nbands 8 -symmetry 1 -pseudo_dir ../../PP_ORB - -#Parameters (2.Iteration) -ecutwfc 30 -ecutrho 160 -scf_thr 1e-9 -scf_nmax 100 - -#Parameters (3.Basis) -basis_type pw -latname fcc - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.7 diff --git a/tests/01_PW/015_PW_UPF201_Al/README b/tests/01_PW/015_PW_UPF201_Al/README deleted file mode 100644 index 8d19624a92..0000000000 --- a/tests/01_PW/015_PW_UPF201_Al/README +++ /dev/null @@ -1 +0,0 @@ -test upf201 pseudopotential with ecutrho/ecutwfc > 4, symmetry=on diff --git a/tests/01_PW/015_PW_UPF201_Al/STRU b/tests/01_PW/015_PW_UPF201_Al/STRU deleted file mode 100644 index 6c31052bce..0000000000 --- a/tests/01_PW/015_PW_UPF201_Al/STRU +++ /dev/null @@ -1,14 +0,0 @@ -ATOMIC_SPECIES -Al 26.98 Al.pz-vbc.UPF upf201 - -LATTICE_CONSTANT -7.50 - - -ATOMIC_POSITIONS -Direct - -Al -0.0 -1 -0.00 0.00 0.00 1 1 1 diff --git a/tests/01_PW/015_PW_UPF201_Al/result.ref b/tests/01_PW/015_PW_UPF201_Al/result.ref deleted file mode 100644 index f10e1e901b..0000000000 --- a/tests/01_PW/015_PW_UPF201_Al/result.ref +++ /dev/null @@ -1,6 +0,0 @@ -etotref -57.66876684738178 -etotperatomref -57.6687668474 -pointgroupref O_h -spacegroupref O_h -nksibzref 3 -totaltimeref 0.29 diff --git a/tests/01_PW/006_PW_BLPS/INPUT b/tests/01_PW/016_PW_BLPS/INPUT similarity index 100% rename from tests/01_PW/006_PW_BLPS/INPUT rename to tests/01_PW/016_PW_BLPS/INPUT diff --git a/tests/01_PW/019_PW_UPF201_USPP_Fe/KPT b/tests/01_PW/016_PW_BLPS/KPT similarity index 100% rename from tests/01_PW/019_PW_UPF201_USPP_Fe/KPT rename to tests/01_PW/016_PW_BLPS/KPT diff --git a/tests/01_PW/006_PW_BLPS/README b/tests/01_PW/016_PW_BLPS/README similarity index 100% rename from tests/01_PW/006_PW_BLPS/README rename to tests/01_PW/016_PW_BLPS/README diff --git a/tests/01_PW/006_PW_BLPS/STRU b/tests/01_PW/016_PW_BLPS/STRU similarity index 100% rename from tests/01_PW/006_PW_BLPS/STRU rename to tests/01_PW/016_PW_BLPS/STRU diff --git a/tests/01_PW/006_PW_BLPS/result.ref b/tests/01_PW/016_PW_BLPS/result.ref similarity index 100% rename from tests/01_PW/006_PW_BLPS/result.ref rename to tests/01_PW/016_PW_BLPS/result.ref diff --git a/tests/01_PW/009_PW_LPS6/INPUT b/tests/01_PW/017_PW_LPS6/INPUT similarity index 100% rename from tests/01_PW/009_PW_LPS6/INPUT rename to tests/01_PW/017_PW_LPS6/INPUT diff --git a/tests/01_PW/005_PW_15_lowz/KPT b/tests/01_PW/017_PW_LPS6/KPT similarity index 100% rename from tests/01_PW/005_PW_15_lowz/KPT rename to tests/01_PW/017_PW_LPS6/KPT diff --git a/tests/01_PW/009_PW_LPS6/README b/tests/01_PW/017_PW_LPS6/README similarity index 100% rename from tests/01_PW/009_PW_LPS6/README rename to tests/01_PW/017_PW_LPS6/README diff --git a/tests/01_PW/009_PW_LPS6/STRU b/tests/01_PW/017_PW_LPS6/STRU similarity index 100% rename from tests/01_PW/009_PW_LPS6/STRU rename to tests/01_PW/017_PW_LPS6/STRU diff --git a/tests/01_PW/009_PW_LPS6/result.ref b/tests/01_PW/017_PW_LPS6/result.ref similarity index 100% rename from tests/01_PW/009_PW_LPS6/result.ref rename to tests/01_PW/017_PW_LPS6/result.ref diff --git a/tests/01_PW/010_PW_LPS8/INPUT b/tests/01_PW/018_PW_LPS8/INPUT similarity index 100% rename from tests/01_PW/010_PW_LPS8/INPUT rename to tests/01_PW/018_PW_LPS8/INPUT diff --git a/tests/01_PW/021_PW_UPF201_USPP_NCPP/KPT b/tests/01_PW/018_PW_LPS8/KPT similarity index 100% rename from tests/01_PW/021_PW_UPF201_USPP_NCPP/KPT rename to tests/01_PW/018_PW_LPS8/KPT diff --git a/tests/01_PW/010_PW_LPS8/README b/tests/01_PW/018_PW_LPS8/README similarity index 100% rename from tests/01_PW/010_PW_LPS8/README rename to tests/01_PW/018_PW_LPS8/README diff --git a/tests/01_PW/010_PW_LPS8/STRU b/tests/01_PW/018_PW_LPS8/STRU similarity index 100% rename from tests/01_PW/010_PW_LPS8/STRU rename to tests/01_PW/018_PW_LPS8/STRU diff --git a/tests/01_PW/010_PW_LPS8/result.ref b/tests/01_PW/018_PW_LPS8/result.ref similarity index 100% rename from tests/01_PW/010_PW_LPS8/result.ref rename to tests/01_PW/018_PW_LPS8/result.ref diff --git a/tests/01_PW/007_PW_Coulomb/INPUT b/tests/01_PW/019_PW_Coulomb/INPUT similarity index 100% rename from tests/01_PW/007_PW_Coulomb/INPUT rename to tests/01_PW/019_PW_Coulomb/INPUT diff --git a/tests/01_PW/007_PW_Coulomb/KPT b/tests/01_PW/019_PW_Coulomb/KPT similarity index 100% rename from tests/01_PW/007_PW_Coulomb/KPT rename to tests/01_PW/019_PW_Coulomb/KPT diff --git a/tests/01_PW/007_PW_Coulomb/README b/tests/01_PW/019_PW_Coulomb/README similarity index 100% rename from tests/01_PW/007_PW_Coulomb/README rename to tests/01_PW/019_PW_Coulomb/README diff --git a/tests/01_PW/007_PW_Coulomb/STRU b/tests/01_PW/019_PW_Coulomb/STRU similarity index 100% rename from tests/01_PW/007_PW_Coulomb/STRU rename to tests/01_PW/019_PW_Coulomb/STRU diff --git a/tests/01_PW/007_PW_Coulomb/result.ref b/tests/01_PW/019_PW_Coulomb/result.ref similarity index 100% rename from tests/01_PW/007_PW_Coulomb/result.ref rename to tests/01_PW/019_PW_Coulomb/result.ref diff --git a/tests/01_PW/096_PW_KPAR/INPUT b/tests/01_PW/021_PW_KPAR/INPUT similarity index 100% rename from tests/01_PW/096_PW_KPAR/INPUT rename to tests/01_PW/021_PW_KPAR/INPUT diff --git a/tests/01_PW/022_PW_DOJO/KPT b/tests/01_PW/021_PW_KPAR/KPT similarity index 100% rename from tests/01_PW/022_PW_DOJO/KPT rename to tests/01_PW/021_PW_KPAR/KPT diff --git a/tests/01_PW/096_PW_KPAR/README b/tests/01_PW/021_PW_KPAR/README similarity index 100% rename from tests/01_PW/096_PW_KPAR/README rename to tests/01_PW/021_PW_KPAR/README diff --git a/tests/01_PW/026_PW_CG/STRU b/tests/01_PW/021_PW_KPAR/STRU similarity index 100% rename from tests/01_PW/026_PW_CG/STRU rename to tests/01_PW/021_PW_KPAR/STRU diff --git a/tests/01_PW/096_PW_KPAR/result.ref b/tests/01_PW/021_PW_KPAR/result.ref similarity index 100% rename from tests/01_PW/096_PW_KPAR/result.ref rename to tests/01_PW/021_PW_KPAR/result.ref diff --git a/tests/01_PW/026_PW_CG/INPUT b/tests/01_PW/022_PW_CG/INPUT similarity index 100% rename from tests/01_PW/026_PW_CG/INPUT rename to tests/01_PW/022_PW_CG/INPUT diff --git a/tests/01_PW/009_PW_LPS6/KPT b/tests/01_PW/022_PW_CG/KPT similarity index 100% rename from tests/01_PW/009_PW_LPS6/KPT rename to tests/01_PW/022_PW_CG/KPT diff --git a/tests/01_PW/026_PW_CG/README b/tests/01_PW/022_PW_CG/README similarity index 100% rename from tests/01_PW/026_PW_CG/README rename to tests/01_PW/022_PW_CG/README diff --git a/tests/01_PW/096_PW_KPAR/STRU b/tests/01_PW/022_PW_CG/STRU similarity index 100% rename from tests/01_PW/096_PW_KPAR/STRU rename to tests/01_PW/022_PW_CG/STRU diff --git a/tests/01_PW/026_PW_CG/result.ref b/tests/01_PW/022_PW_CG/result.ref similarity index 100% rename from tests/01_PW/026_PW_CG/result.ref rename to tests/01_PW/022_PW_CG/result.ref diff --git a/tests/01_PW/022_PW_DOJO/INPUT b/tests/01_PW/022_PW_DOJO/INPUT deleted file mode 100644 index fd6ca418c7..0000000000 --- a/tests/01_PW/022_PW_DOJO/INPUT +++ /dev/null @@ -1,20 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB - -nbands 8 -calculation scf -#Parameters (Accuracy) -ecutwfc 20 -scf_nmax 20 - -basis_type pw -relax_nmax 1 - -#init_wfc random - -ks_solver cg -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 1.5 diff --git a/tests/01_PW/027_PW_PINT_RKS/INPUT b/tests/01_PW/027_PW_PINT_RKS/INPUT index 2e1c3bc2b8..2288ccdbdd 100644 --- a/tests/01_PW/027_PW_PINT_RKS/INPUT +++ b/tests/01_PW/027_PW_PINT_RKS/INPUT @@ -1,22 +1,22 @@ INPUT_PARAMETERS #Parameters (General) suffix autotest -pseudo_dir ../../../tests/PP_ORB -orbital_dir ../../../tests/PP_ORB +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB pw_seed 1 nbands 16 #Parameters (Accuracy) ecutwfc 50 -scf_nmax 20 +scf_nmax 20 basis_type pw gamma_only 1 -init_wfc nao +init_wfc nao smearing_method gauss smearing_sigma 0.01 calculation relax -relax_nmax 50 -force_thr_ev 1.0e-3 +relax_nmax 50 +force_thr_ev 1.0e-3 diff --git a/tests/01_PW/035_PW_OU_CF_CS/INPUT b/tests/01_PW/035_PW_OU_CF_CS/INPUT deleted file mode 100644 index af81496704..0000000000 --- a/tests/01_PW/035_PW_OU_CF_CS/INPUT +++ /dev/null @@ -1,36 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB - -gamma_only 0 -calculation scf -symmetry 1 -relax_nmax 1 -out_level ie - -smearing_method gaussian -smearing_sigma 0.02 - -#Parameters (3.PW) -ecutwfc 20 -scf_thr 1e-8 -scf_nmax 100 - -#Parameters (LCAO) -basis_type pw -ks_solver cg -chg_extrap second-order -out_dm 0 -pw_diag_thr 0.00001 - -cal_force 1 -#test_force 1 -cal_stress 1 -#test_stress 1 - -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 - -pw_seed 1 diff --git a/tests/01_PW/035_PW_OU_CF_CS/KPT b/tests/01_PW/035_PW_OU_CF_CS/KPT deleted file mode 100644 index b5b3bdb1ae..0000000000 --- a/tests/01_PW/035_PW_OU_CF_CS/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 2 0 0 0 diff --git a/tests/01_PW/035_PW_OU_CF_CS/README b/tests/01_PW/035_PW_OU_CF_CS/README deleted file mode 100644 index 258787a9c1..0000000000 --- a/tests/01_PW/035_PW_OU_CF_CS/README +++ /dev/null @@ -1 +0,0 @@ -test ONCV pseudopotential, output forces and stresses diff --git a/tests/01_PW/035_PW_OU_CF_CS/STRU b/tests/01_PW/035_PW_OU_CF_CS/STRU deleted file mode 100644 index 6de82d0b93..0000000000 --- a/tests/01_PW/035_PW_OU_CF_CS/STRU +++ /dev/null @@ -1,23 +0,0 @@ -ATOMIC_SPECIES -As 1 As_ONCV_PBE-1.0.upf upf201 -Ga 1 Ga_ONCV_PBE-1.0.upf upf201 - -LATTICE_CONSTANT -1 // add lattice constant, 10.58 ang - -LATTICE_VECTORS -5.33 5.33 0.0 -0.0 5.33 5.33 -5.33 0.0 5.33 -ATOMIC_POSITIONS -Direct //Cartesian or Direct coordinate. - -As -0 -1 -0.300000 0.3300000 0.27000000 0 0 0 - -Ga //Element Label -0 -1 //number of atom -0.00000 0.00000 0.000000 0 0 0 diff --git a/tests/01_PW/035_PW_OU_CF_CS/check.out b/tests/01_PW/035_PW_OU_CF_CS/check.out deleted file mode 100644 index 26ce7c164e..0000000000 --- a/tests/01_PW/035_PW_OU_CF_CS/check.out +++ /dev/null @@ -1,148 +0,0 @@ -Begin check GaAs-SG15-PW-GammaOnly serial test -property ref cal error -etotref -1671.584629 -1671.584629 0.000000 -KINETICSTRESS 0.513914 0.513914 0.000000 -LOCALSTRESS 0.243860 0.243860 0.000000 -HARTREESTRESS 0.171349 0.171349 0.000000 -NON-LOCALSTRESS 0.399946 0.399946 0.000000 -XCSTRESS 0.059402 0.059402 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -NLCCSTRESS 0.000000 0.000000 0.000000 -TOTALSTRESS 0.212175 0.212175 0.000000 -LOCALFORCE(eV/Angstrom) 49.791255 49.791255 0.000000 -NONLOCALFORCE(eV/Angstrom) 28.113089 28.113089 0.000000 -NLCCFORCE(eV/Angstrom) 0.000000 0.000000 0.000000 -IONFORCE(eV/Angstrom) 65.889714 65.889714 0.000000 -SCCFORCE(eV/Angstrom) 0.065408 0.065408 0.000000 -totforceref 15.115442 15.115442 0.000000 -Begin check GaAs-SG15-PW-GammaOnly parallel test -property ref cal error -etotref -1671.584629 -1671.584629 0.000000 -KINETICSTRESS 0.513914 0.513914 0.000000 -LOCALSTRESS 0.243860 0.243859 0.000001 -HARTREESTRESS 0.171349 0.171349 0.000000 -NON-LOCALSTRESS 0.399946 0.399947 -0.000001 -XCSTRESS 0.059402 0.059402 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -NLCCSTRESS 0.000000 0.000000 0.000000 -TOTALSTRESS 0.212175 0.212174 0.000001 -LOCALFORCE(eV/Angstrom) 49.791255 49.795330 -0.004075 -NONLOCALFORCE(eV/Angstrom) 28.113089 28.113232 -0.000143 -NLCCFORCE(eV/Angstrom) 0.000000 0.000000 0.000000 -IONFORCE(eV/Angstrom) 65.889714 65.889714 0.000000 -SCCFORCE(eV/Angstrom) 0.065408 0.063902 0.001506 -totforceref 15.115442 15.118666 -0.003224 -Begin check GaAs-SG15-PW-Kpoint serial test -property ref cal error -etotref -1687.337243 -1687.337243 0.000000 -KINETICSTRESS 0.512001 0.512001 0.000000 -LOCALSTRESS 0.213830 0.213830 0.000000 -HARTREESTRESS 0.156367 0.156367 0.000000 -NON-LOCALSTRESS 0.419130 0.419130 0.000000 -XCSTRESS 0.058506 0.058506 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -NLCCSTRESS 0.000000 0.000000 0.000000 -TOTALSTRESS 0.231650 0.231650 0.000000 -LOCALFORCE(eV/Angstrom) 59.564815 59.564815 0.000000 -NONLOCALFORCE(eV/Angstrom) 7.335025 7.335025 0.000000 -NLCCFORCE(eV/Angstrom) 0.000000 0.000000 0.000000 -IONFORCE(eV/Angstrom) 65.889714 65.889714 0.000000 -SCCFORCE(eV/Angstrom) 0.080729 0.080729 0.000000 -totforceref 5.003350 5.003350 0.000000 -Begin check GaAs-SG15-PW-Kpoint parallel test -property ref cal error -etotref -1687.337243 -KINETICSTRESS 0.512001 0.000000 0.512001 -LOCALSTRESS 0.213830 0.000000 0.213830 -HARTREESTRESS 0.156367 0.000000 0.156367 -NON-LOCALSTRESS 0.419130 0.000000 0.419130 -XCSTRESS 0.058506 0.000000 0.058506 -EWALDSTRESS 0.406464 0.000000 0.406464 -NLCCSTRESS 0.000000 0.000000 0.000000 -TOTALSTRESS 0.231650 0.000000 0.231650 -LOCALFORCE(eV/Angstrom) 59.564815 0.000000 59.564815 -NONLOCALFORCE(eV/Angstrom) 7.335025 0.000000 7.335025 -NLCCFORCE(eV/Angstrom) 0.000000 0.000000 0.000000 -IONFORCE(eV/Angstrom) 65.889714 0.000000 65.889714 -SCCFORCE(eV/Angstrom) 0.080729 0.000000 0.080729 -totforceref 5.003350 0.000000 5.003350 -Begin check GaAs-SG15-LCAO-GammaOnly serial test -property ref cal error -etotref -1853.791119 -1853.791119 0.000000 -OVERLAPSTRESS 0.030235 0.030235 0.000000 -TSTRESS 0.261402 0.261402 0.000000 -VNLSTRESS 0.086786 0.086786 0.000000 -VL_dPHISTRESS 0.280460 0.280460 0.000000 -VL_dVLSTRESS 1.381042 1.381042 0.000000 -HARSTRESS 0.931250 0.931250 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -ccSTRESS 0.000000 0.000000 0.000000 -XCSTRESS 0.208591 0.208591 0.000000 -OVERLAPFORCE 16.510815 16.510815 0.000000 -T_VNLFORCE 31.046546 31.046546 0.000000 -VL_dPHIFORCE 52.287752 52.287752 0.000000 -VL_dVLFORCE 50.347077 50.347077 0.000000 -EWALDFORCE 65.889713 65.889713 0.000000 -NLCCFORCE 0.000000 0.000000 0.000000 -SCCFORCE 0.000244 0.000244 0.000000 -totforceref 14.200132 14.200132 0.000000 -Begin check GaAs-SG15-LCAO-GammaOnly parallel test -property ref cal error -etotref -1853.791119 -1853.791119 0.000000 -OVERLAPSTRESS 0.030235 0.030235 0.000000 -TSTRESS 0.261402 0.261402 0.000000 -VNLSTRESS 0.086786 0.086786 0.000000 -VL_dPHISTRESS 0.280460 0.280460 0.000000 -VL_dVLSTRESS 1.381042 1.381042 0.000000 -HARSTRESS 0.931250 0.931250 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -ccSTRESS 0.000000 0.000000 0.000000 -XCSTRESS 0.208591 0.208591 0.000000 -OVERLAPFORCE 16.510815 16.510815 0.000000 -T_VNLFORCE 31.046546 31.046546 0.000000 -VL_dPHIFORCE 52.287752 52.287752 0.000000 -VL_dVLFORCE 50.347077 50.347077 0.000000 -EWALDFORCE 65.889713 65.889713 0.000000 -NLCCFORCE 0.000000 0.000000 0.000000 -SCCFORCE 0.000244 0.000244 0.000000 -totforceref 14.200132 14.200132 0.000000 -Begin check GaAs-SG15-LCAO-Kpoint serial test -property ref cal error -etotref -1869.170172 -1869.170172 0.000000 -OVERLAPSTRESS 0.011316 0.011316 0.000000 -TSTRESS 0.133164 0.133164 0.000000 -VNLSTRESS 0.008858 0.008858 0.000000 -VL_dPHISTRESS 0.317716 0.317716 0.000000 -VL_dVLSTRESS 1.361346 1.361346 0.000000 -HARSTRESS 0.918224 0.918224 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -ccSTRESS 0.000000 0.000000 0.000000 -XCSTRESS 0.207912 0.207912 0.000000 -OVERLAPFORCE 3.742339 3.742339 0.000000 -T_VNLFORCE 18.173270 18.173270 0.000000 -VL_dPHIFORCE 14.398775 14.398775 0.000000 -VL_dVLFORCE 59.775255 59.775255 0.000000 -EWALDFORCE 65.889713 65.889713 0.000000 -NLCCFORCE 0.000000 0.000000 0.000000 -SCCFORCE 0.000287 0.000287 0.000000 -totforceref 14.546602 14.546602 0.000000 -Begin check GaAs-SG15-LCAO-Kpoint parallel test -property ref cal error -etotref -1869.170172 -1869.170172 0.000000 -OVERLAPSTRESS 0.011316 0.011316 0.000000 -TSTRESS 0.133164 0.133164 0.000000 -VNLSTRESS 0.008858 0.008858 0.000000 -VL_dPHISTRESS 0.317716 0.317716 0.000000 -VL_dVLSTRESS 1.361346 1.361346 0.000000 -HARSTRESS 0.918224 0.918224 0.000000 -EWALDSTRESS 0.406464 0.406464 0.000000 -ccSTRESS 0.000000 0.000000 0.000000 -XCSTRESS 0.207912 0.207912 0.000000 -OVERLAPFORCE 3.742339 3.742339 0.000000 -T_VNLFORCE 18.173270 18.173270 0.000000 -VL_dPHIFORCE 14.398775 14.398775 0.000000 -VL_dVLFORCE 59.775255 59.775255 0.000000 -EWALDFORCE 65.889713 65.889713 0.000000 -NLCCFORCE 0.000000 0.000000 0.000000 -SCCFORCE 0.000287 0.000287 0.000000 -totforceref 14.546602 14.546602 0.000000 diff --git a/tests/01_PW/035_PW_OU_CF_CS/result.ref b/tests/01_PW/035_PW_OU_CF_CS/result.ref deleted file mode 100644 index c80ba57d2e..0000000000 --- a/tests/01_PW/035_PW_OU_CF_CS/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -1680.0151326092488944 -etotperatomref -840.0075663046 -totalforceref 6.339530 -totalstressref 34233.113994 -pointgroupref C_1 -spacegroupref C_1 -nksibzref 2 -totaltimeref 0.78 diff --git a/tests/01_PW/097_PW_kspace/INPUT b/tests/01_PW/096_PW_kspace/INPUT similarity index 100% rename from tests/01_PW/097_PW_kspace/INPUT rename to tests/01_PW/096_PW_kspace/INPUT diff --git a/tests/01_PW/097_PW_kspace/README b/tests/01_PW/096_PW_kspace/README similarity index 100% rename from tests/01_PW/097_PW_kspace/README rename to tests/01_PW/096_PW_kspace/README diff --git a/tests/01_PW/097_PW_kspace/STRU b/tests/01_PW/096_PW_kspace/STRU similarity index 100% rename from tests/01_PW/097_PW_kspace/STRU rename to tests/01_PW/096_PW_kspace/STRU diff --git a/tests/01_PW/097_PW_kspace/result.ref b/tests/01_PW/096_PW_kspace/result.ref similarity index 100% rename from tests/01_PW/097_PW_kspace/result.ref rename to tests/01_PW/096_PW_kspace/result.ref diff --git a/tests/01_PW/098_PW_kspace3/INPUT b/tests/01_PW/097_PW_kspace3/INPUT similarity index 100% rename from tests/01_PW/098_PW_kspace3/INPUT rename to tests/01_PW/097_PW_kspace3/INPUT diff --git a/tests/01_PW/098_PW_kspace3/README b/tests/01_PW/097_PW_kspace3/README similarity index 100% rename from tests/01_PW/098_PW_kspace3/README rename to tests/01_PW/097_PW_kspace3/README diff --git a/tests/01_PW/098_PW_kspace3/STRU b/tests/01_PW/097_PW_kspace3/STRU similarity index 100% rename from tests/01_PW/098_PW_kspace3/STRU rename to tests/01_PW/097_PW_kspace3/STRU diff --git a/tests/01_PW/098_PW_kspace3/result.ref b/tests/01_PW/097_PW_kspace3/result.ref similarity index 100% rename from tests/01_PW/098_PW_kspace3/result.ref rename to tests/01_PW/097_PW_kspace3/result.ref diff --git a/tests/01_PW/100_PW_0TYPE/INPUT b/tests/01_PW/098_PW_0TYPE/INPUT similarity index 100% rename from tests/01_PW/100_PW_0TYPE/INPUT rename to tests/01_PW/098_PW_0TYPE/INPUT diff --git a/tests/01_PW/096_PW_KPAR/KPT b/tests/01_PW/098_PW_0TYPE/KPT similarity index 100% rename from tests/01_PW/096_PW_KPAR/KPT rename to tests/01_PW/098_PW_0TYPE/KPT diff --git a/tests/01_PW/100_PW_0TYPE/README b/tests/01_PW/098_PW_0TYPE/README similarity index 100% rename from tests/01_PW/100_PW_0TYPE/README rename to tests/01_PW/098_PW_0TYPE/README diff --git a/tests/01_PW/100_PW_0TYPE/STRU b/tests/01_PW/098_PW_0TYPE/STRU similarity index 100% rename from tests/01_PW/100_PW_0TYPE/STRU rename to tests/01_PW/098_PW_0TYPE/STRU diff --git a/tests/01_PW/100_PW_0TYPE/result.ref b/tests/01_PW/098_PW_0TYPE/result.ref similarity index 100% rename from tests/01_PW/100_PW_0TYPE/result.ref rename to tests/01_PW/098_PW_0TYPE/result.ref diff --git a/tests/01_PW/001_PW_15_ONCV/INPUT b/tests/01_PW/100_PW_LDOS/INPUT similarity index 100% rename from tests/01_PW/001_PW_15_ONCV/INPUT rename to tests/01_PW/100_PW_LDOS/INPUT diff --git a/tests/01_PW/017_PW_UPF201_Eu/KPT b/tests/01_PW/100_PW_LDOS/KPT similarity index 100% rename from tests/01_PW/017_PW_UPF201_Eu/KPT rename to tests/01_PW/100_PW_LDOS/KPT diff --git a/tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref b/tests/01_PW/100_PW_LDOS/LDOS.cube.ref similarity index 100% rename from tests/01_PW/001_PW_15_ONCV/LDOS.cube.ref rename to tests/01_PW/100_PW_LDOS/LDOS.cube.ref diff --git a/tests/01_PW/001_PW_15_ONCV/README b/tests/01_PW/100_PW_LDOS/README similarity index 100% rename from tests/01_PW/001_PW_15_ONCV/README rename to tests/01_PW/100_PW_LDOS/README diff --git a/tests/01_PW/001_PW_15_ONCV/STRU b/tests/01_PW/100_PW_LDOS/STRU similarity index 100% rename from tests/01_PW/001_PW_15_ONCV/STRU rename to tests/01_PW/100_PW_LDOS/STRU diff --git a/tests/01_PW/001_PW_15_ONCV/result.ref b/tests/01_PW/100_PW_LDOS/result.ref similarity index 100% rename from tests/01_PW/001_PW_15_ONCV/result.ref rename to tests/01_PW/100_PW_LDOS/result.ref diff --git a/tests/01_PW/005_PW_15_lowz/INPUT b/tests/01_PW/110_PW_ONCV_skip/INPUT similarity index 85% rename from tests/01_PW/005_PW_15_lowz/INPUT rename to tests/01_PW/110_PW_ONCV_skip/INPUT index ffb71c46e9..dac128c01f 100644 --- a/tests/01_PW/005_PW_15_lowz/INPUT +++ b/tests/01_PW/110_PW_ONCV_skip/INPUT @@ -26,9 +26,9 @@ mixing_type broyden mixing_beta 0.7 mixing_gg0 0.0 -nx 24 -ny 24 -nz 3 +nx 24 +ny 24 +nz 3 pw_seed 1 test_skip_ewald 1 diff --git a/tests/01_PW/026_PW_CG/KPT b/tests/01_PW/110_PW_ONCV_skip/KPT similarity index 100% rename from tests/01_PW/026_PW_CG/KPT rename to tests/01_PW/110_PW_ONCV_skip/KPT diff --git a/tests/01_PW/005_PW_15_lowz/README b/tests/01_PW/110_PW_ONCV_skip/README similarity index 100% rename from tests/01_PW/005_PW_15_lowz/README rename to tests/01_PW/110_PW_ONCV_skip/README diff --git a/tests/01_PW/005_PW_15_lowz/STRU b/tests/01_PW/110_PW_ONCV_skip/STRU similarity index 100% rename from tests/01_PW/005_PW_15_lowz/STRU rename to tests/01_PW/110_PW_ONCV_skip/STRU diff --git a/tests/01_PW/005_PW_15_lowz/result.ref b/tests/01_PW/110_PW_ONCV_skip/result.ref similarity index 100% rename from tests/01_PW/005_PW_15_lowz/result.ref rename to tests/01_PW/110_PW_ONCV_skip/result.ref diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt index ddb1203093..e34d75ec22 100644 --- a/tests/01_PW/CASES_CPU.txt +++ b/tests/01_PW/CASES_CPU.txt @@ -1,29 +1,27 @@ -001_PW_15_ONCV -002_PW_15_f -003_PW_15_LDA -004_PW_15_LibxcLDA -005_PW_15_lowz -006_PW_BLPS -007_PW_Coulomb -008_PW_GTH -009_PW_LPS6 -010_PW_LPS8 -011_PW_UPF100_Al -012_PW_UPF100_RAPPE_Fe -013_PW_UPF100_USPP_Fe -014_PW_UPF201 -015_PW_UPF201_Al -016_PW_UPF201_BLPS -017_PW_UPF201_Eu -018_PW_UPF201_UPF100 -019_PW_UPF201_USPP_Fe -020_PW_UPF201_USPP_NaCl -021_PW_UPF201_USPP_NCPP -022_PW_DOJO +001_PW_UPF100_Al +002_PW_UPF100_RAPPE_Fe +003_PW_UPF100_USPP_Fe +004_PW_UPF201_Si +005_PW_UPF201_Ce_f +006_PW_UPF201_Eu +007_PW_UPF201_USPP_Fe +008_PW_UPF201_USPP_NaCl +009_PW_UPF201_USPP +010_PW_UPF201_UPF100 +011_PW_DJ +012_PW_ONCV_LDA +013_PW_ONCV_Libxc +014_PW_UPF201_BLPS +015_PW_GTH +016_PW_BLPS +017_PW_LPS6 +018_PW_LPS8 +019_PW_Coulomb +021_PW_KPAR +022_PW_CG 023_PW_DA 024_PW_DS 025_PW_DS_sca -026_PW_CG 027_PW_PINT_RKS 028_PW_PINT_UKS 029_PW_15_CF_CS_S1_smallg @@ -32,7 +30,6 @@ 032_PW_15_CF_CS_bspline 033_PW_CF_CS_S1_smallg 034_PW_CF_CS_S2_smallg -035_PW_OU_CF_CS 036_PW_AF 037_PW_FM 038_PW_NC @@ -93,11 +90,11 @@ 093_PW_MSST2 094_PW_NPT 095_PW_NVT -096_PW_KPAR -097_PW_kspace -098_PW_kspace3 +096_PW_kspace +097_PW_kspace3 +098_PW_0TYPE 099_PW_0ATOM -100_PW_0TYPE +100_PW_LDOS 101_PW_VWR 102_PW_CR_VDW3 103_PW_15_SO @@ -107,6 +104,7 @@ 107_PW_MD_1O 108_PW_MD_2O 109_PW_PBE0 +110_PW_ONCV_skip 801_PW_LT_sc 802_PW_LT_fcc 803_PW_LT_bcc diff --git a/tests/04_LJ_DP/701_LJ_Anderson/INPUT b/tests/04_LJ_DP/01_LJ_Anderson/INPUT similarity index 100% rename from tests/04_LJ_DP/701_LJ_Anderson/INPUT rename to tests/04_LJ_DP/01_LJ_Anderson/INPUT diff --git a/tests/04_LJ_DP/701_LJ_Anderson/README b/tests/04_LJ_DP/01_LJ_Anderson/README similarity index 100% rename from tests/04_LJ_DP/701_LJ_Anderson/README rename to tests/04_LJ_DP/01_LJ_Anderson/README diff --git a/tests/04_LJ_DP/701_LJ_Anderson/STRU b/tests/04_LJ_DP/01_LJ_Anderson/STRU similarity index 100% rename from tests/04_LJ_DP/701_LJ_Anderson/STRU rename to tests/04_LJ_DP/01_LJ_Anderson/STRU diff --git a/tests/04_LJ_DP/701_LJ_Anderson/result.ref b/tests/04_LJ_DP/01_LJ_Anderson/result.ref similarity index 100% rename from tests/04_LJ_DP/701_LJ_Anderson/result.ref rename to tests/04_LJ_DP/01_LJ_Anderson/result.ref diff --git a/tests/04_LJ_DP/701_LJ_Berendsen/INPUT b/tests/04_LJ_DP/02_LJ_Berendsen/INPUT similarity index 100% rename from tests/04_LJ_DP/701_LJ_Berendsen/INPUT rename to tests/04_LJ_DP/02_LJ_Berendsen/INPUT diff --git a/tests/04_LJ_DP/701_LJ_Berendsen/README b/tests/04_LJ_DP/02_LJ_Berendsen/README similarity index 100% rename from tests/04_LJ_DP/701_LJ_Berendsen/README rename to tests/04_LJ_DP/02_LJ_Berendsen/README diff --git a/tests/04_LJ_DP/701_LJ_Berendsen/STRU b/tests/04_LJ_DP/02_LJ_Berendsen/STRU similarity index 100% rename from tests/04_LJ_DP/701_LJ_Berendsen/STRU rename to tests/04_LJ_DP/02_LJ_Berendsen/STRU diff --git a/tests/04_LJ_DP/701_LJ_Berendsen/result.ref b/tests/04_LJ_DP/02_LJ_Berendsen/result.ref similarity index 100% rename from tests/04_LJ_DP/701_LJ_Berendsen/result.ref rename to tests/04_LJ_DP/02_LJ_Berendsen/result.ref diff --git a/tests/04_LJ_DP/701_LJ_FIRE/INPUT b/tests/04_LJ_DP/03_LJ_FIRE/INPUT similarity index 100% rename from tests/04_LJ_DP/701_LJ_FIRE/INPUT rename to tests/04_LJ_DP/03_LJ_FIRE/INPUT diff --git a/tests/04_LJ_DP/701_LJ_FIRE/README b/tests/04_LJ_DP/03_LJ_FIRE/README similarity index 100% rename from tests/04_LJ_DP/701_LJ_FIRE/README rename to tests/04_LJ_DP/03_LJ_FIRE/README diff --git 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tests/04_LJ_DP/704_LJ_CR_multi_ele/result.ref rename to tests/04_LJ_DP/17_LJ_CR_multi_ele/result.ref diff --git a/tests/04_LJ_DP/705_LJ_single_rule2/INPUT b/tests/04_LJ_DP/18_LJ_single_rule2/INPUT similarity index 100% rename from tests/04_LJ_DP/705_LJ_single_rule2/INPUT rename to tests/04_LJ_DP/18_LJ_single_rule2/INPUT diff --git a/tests/04_LJ_DP/705_LJ_single_rule2/README b/tests/04_LJ_DP/18_LJ_single_rule2/README similarity index 100% rename from tests/04_LJ_DP/705_LJ_single_rule2/README rename to tests/04_LJ_DP/18_LJ_single_rule2/README diff --git a/tests/04_LJ_DP/705_LJ_single_rule2/STRU b/tests/04_LJ_DP/18_LJ_single_rule2/STRU similarity index 100% rename from tests/04_LJ_DP/705_LJ_single_rule2/STRU rename to tests/04_LJ_DP/18_LJ_single_rule2/STRU diff --git a/tests/04_LJ_DP/705_LJ_single_rule2/result.ref b/tests/04_LJ_DP/18_LJ_single_rule2/result.ref similarity index 100% rename from tests/04_LJ_DP/705_LJ_single_rule2/result.ref rename to tests/04_LJ_DP/18_LJ_single_rule2/result.ref diff --git a/tests/04_LJ_DP/706_LJ_RE_stop/EXIT b/tests/04_LJ_DP/19_LJ_RE_stop/EXIT similarity index 100% rename from tests/04_LJ_DP/706_LJ_RE_stop/EXIT rename to tests/04_LJ_DP/19_LJ_RE_stop/EXIT diff --git a/tests/04_LJ_DP/706_LJ_RE_stop/INPUT b/tests/04_LJ_DP/19_LJ_RE_stop/INPUT similarity index 100% rename from tests/04_LJ_DP/706_LJ_RE_stop/INPUT rename to tests/04_LJ_DP/19_LJ_RE_stop/INPUT diff --git a/tests/04_LJ_DP/706_LJ_RE_stop/README b/tests/04_LJ_DP/19_LJ_RE_stop/README similarity index 100% rename from tests/04_LJ_DP/706_LJ_RE_stop/README rename to tests/04_LJ_DP/19_LJ_RE_stop/README diff --git a/tests/04_LJ_DP/706_LJ_RE_stop/STRU b/tests/04_LJ_DP/19_LJ_RE_stop/STRU similarity index 100% rename from tests/04_LJ_DP/706_LJ_RE_stop/STRU rename to tests/04_LJ_DP/19_LJ_RE_stop/STRU diff --git a/tests/04_LJ_DP/706_LJ_RE_stop/result.ref b/tests/04_LJ_DP/19_LJ_RE_stop/result.ref similarity index 100% rename from tests/04_LJ_DP/706_LJ_RE_stop/result.ref rename to tests/04_LJ_DP/19_LJ_RE_stop/result.ref diff --git a/tests/04_LJ_DP/707_LJ_dry_run/INPUT b/tests/04_LJ_DP/20_LJ_dry_run/INPUT similarity index 100% rename from tests/04_LJ_DP/707_LJ_dry_run/INPUT rename to tests/04_LJ_DP/20_LJ_dry_run/INPUT diff --git a/tests/04_LJ_DP/707_LJ_dry_run/README b/tests/04_LJ_DP/20_LJ_dry_run/README similarity index 100% rename from tests/04_LJ_DP/707_LJ_dry_run/README rename to tests/04_LJ_DP/20_LJ_dry_run/README diff --git a/tests/04_LJ_DP/707_LJ_dry_run/STRU b/tests/04_LJ_DP/20_LJ_dry_run/STRU similarity index 100% rename from tests/04_LJ_DP/707_LJ_dry_run/STRU rename to tests/04_LJ_DP/20_LJ_dry_run/STRU diff --git a/tests/04_LJ_DP/707_LJ_dry_run/result.ref b/tests/04_LJ_DP/20_LJ_dry_run/result.ref similarity index 100% rename from tests/04_LJ_DP/707_LJ_dry_run/result.ref rename to tests/04_LJ_DP/20_LJ_dry_run/result.ref diff --git a/tests/04_LJ_DP/750_DP_Al/INPUT b/tests/04_LJ_DP/50_DP_Al/INPUT similarity index 100% rename from tests/04_LJ_DP/750_DP_Al/INPUT rename to tests/04_LJ_DP/50_DP_Al/INPUT diff --git a/tests/04_LJ_DP/750_DP_Al/README b/tests/04_LJ_DP/50_DP_Al/README similarity index 100% rename from tests/04_LJ_DP/750_DP_Al/README rename to tests/04_LJ_DP/50_DP_Al/README diff --git a/tests/04_LJ_DP/750_DP_Al/STRU b/tests/04_LJ_DP/50_DP_Al/STRU similarity index 100% rename from tests/04_LJ_DP/750_DP_Al/STRU rename to tests/04_LJ_DP/50_DP_Al/STRU diff --git a/tests/04_LJ_DP/750_DP_Al/result.ref b/tests/04_LJ_DP/50_DP_Al/result.ref similarity index 100% rename from tests/04_LJ_DP/750_DP_Al/result.ref rename to tests/04_LJ_DP/50_DP_Al/result.ref diff --git a/tests/04_LJ_DP/CASES_CPU.txt b/tests/04_LJ_DP/CASES_CPU.txt index a0789221b0..8d21e87079 100644 --- a/tests/04_LJ_DP/CASES_CPU.txt +++ b/tests/04_LJ_DP/CASES_CPU.txt @@ -1,21 +1,21 @@ -701_LJ_Anderson -701_LJ_Berendsen -701_LJ_FIRE -701_LJ_Langevin -701_LJ_MSST -701_LJ_NHC_NVT -701_LJ_NPT_aniso_none -701_LJ_NPT_aniso_xy -701_LJ_NPT_aniso_xz -701_LJ_NPT_aniso_yz -701_LJ_NPT_iso -701_LJ_NPT_tri -701_LJ_NVE -701_LJ_rescale_v -701_LJ_rescaling -703_LJ_RE_rule1 -704_LJ_CR_multi_ele -705_LJ_single_rule2 -706_LJ_RE_stop -707_LJ_dry_run -#750_DP_Al +01_LJ_Anderson +02_LJ_Berendsen +03_LJ_FIRE +04_LJ_Langevin +05_LJ_MSST +06_LJ_NHC_NVT +07_LJ_NPT_aniso_none +08_LJ_NPT_aniso_xy +09_LJ_NPT_aniso_xz +10_LJ_NPT_aniso_yz +11_LJ_NPT_iso +12_LJ_NPT_tri +13_LJ_NVE +14_LJ_rescale_v +15_LJ_rescaling +16_LJ_RE_rule1 +17_LJ_CR_multi_ele +18_LJ_single_rule2 +19_LJ_RE_stop +20_LJ_dry_run +#50_DP_Al diff --git a/tests/05_rtTDDFT/601_NO_TDDFT/INPUT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT/INPUT rename to tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT/KPT b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT/KPT rename to tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_KP_TDDFT/STRU b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_KP_TDDFT/STRU rename to tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT/result.ref b/tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT/result.ref rename to tests/05_rtTDDFT/01_NO_KP_ocp_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CH/INPUT b/tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CH/INPUT rename to tests/05_rtTDDFT/02_NO_CH_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CH/KPT b/tests/05_rtTDDFT/02_NO_CH_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CH/KPT rename to tests/05_rtTDDFT/02_NO_CH_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CH/STRU b/tests/05_rtTDDFT/02_NO_CH_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CH/STRU rename to tests/05_rtTDDFT/02_NO_CH_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CH/result.ref b/tests/05_rtTDDFT/02_NO_CH_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CH/result.ref rename to tests/05_rtTDDFT/02_NO_CH_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO/INPUT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO/INPUT rename to tests/05_rtTDDFT/03_NO_CO_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO/KPT b/tests/05_rtTDDFT/03_NO_CO_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO/KPT rename to tests/05_rtTDDFT/03_NO_CO_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO/STRU b/tests/05_rtTDDFT/03_NO_CO_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO/STRU rename to tests/05_rtTDDFT/03_NO_CO_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO/result.ref b/tests/05_rtTDDFT/03_NO_CO_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO/result.ref rename to tests/05_rtTDDFT/03_NO_CO_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO/threshold b/tests/05_rtTDDFT/03_NO_CO_TDDFT/threshold similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO/threshold rename to tests/05_rtTDDFT/03_NO_CO_TDDFT/threshold diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/INPUT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/INPUT rename to tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/KPT b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/KPT rename to tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/STRU b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/STRU rename to tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/result.ref b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/result.ref rename to tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/threshold b/tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/threshold similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_CO_occ/threshold rename to tests/05_rtTDDFT/04_NO_CO_ocp_TDDFT/threshold diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_current/INPUT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_current/INPUT rename to tests/05_rtTDDFT/05_NO_cur_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_ETRS/KPT b/tests/05_rtTDDFT/05_NO_cur_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_ETRS/KPT rename to tests/05_rtTDDFT/05_NO_cur_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_current/README b/tests/05_rtTDDFT/05_NO_cur_TDDFT/README similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_current/README rename to tests/05_rtTDDFT/05_NO_cur_TDDFT/README diff --git a/tests/05_rtTDDFT/601_NO_TDDFT/STRU b/tests/05_rtTDDFT/05_NO_cur_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT/STRU rename to tests/05_rtTDDFT/05_NO_cur_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_current/refcurrent_total.dat b/tests/05_rtTDDFT/05_NO_cur_TDDFT/refcurrent_total.dat similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_current/refcurrent_total.dat rename to tests/05_rtTDDFT/05_NO_cur_TDDFT/refcurrent_total.dat diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_current/result.ref b/tests/05_rtTDDFT/05_NO_cur_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_current/result.ref rename to tests/05_rtTDDFT/05_NO_cur_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_DIR/INPUT b/tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_DIR/INPUT rename to tests/05_rtTDDFT/06_NO_dir_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_KP_TDDFT/KPT b/tests/05_rtTDDFT/06_NO_dir_TDDFT/KPT old mode 100644 new mode 100755 similarity index 100% rename from tests/05_rtTDDFT/601_NO_KP_TDDFT/KPT rename to tests/05_rtTDDFT/06_NO_dir_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_DIR/STRU b/tests/05_rtTDDFT/06_NO_dir_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_DIR/STRU rename to tests/05_rtTDDFT/06_NO_dir_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_DIR/result.ref b/tests/05_rtTDDFT/06_NO_dir_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_DIR/result.ref rename to tests/05_rtTDDFT/06_NO_dir_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_EDM/INPUT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_EDM/INPUT rename to tests/05_rtTDDFT/07_NO_EDM_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_DIR/KPT b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/KPT old mode 100755 new mode 100644 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_DIR/KPT rename to tests/05_rtTDDFT/07_NO_EDM_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_EDM/STRU b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_EDM/STRU rename to tests/05_rtTDDFT/07_NO_EDM_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_EDM/result.ref b/tests/05_rtTDDFT/07_NO_EDM_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_EDM/result.ref rename to tests/05_rtTDDFT/07_NO_EDM_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_ETRS/INPUT b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_ETRS/INPUT rename to tests/05_rtTDDFT/08_NO_ETRS_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_O3/KPT b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_O3/KPT rename to tests/05_rtTDDFT/08_NO_ETRS_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_ETRS/STRU b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_ETRS/STRU rename to tests/05_rtTDDFT/08_NO_ETRS_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_ETRS/result.ref b/tests/05_rtTDDFT/08_NO_ETRS_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_ETRS/result.ref rename to tests/05_rtTDDFT/08_NO_ETRS_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HEAV/INPUT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HEAV/INPUT rename to tests/05_rtTDDFT/09_NO_HEAV_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_EDM/KPT b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_EDM/KPT rename to tests/05_rtTDDFT/09_NO_HEAV_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HEAV/STRU b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HEAV/STRU rename to tests/05_rtTDDFT/09_NO_HEAV_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HEAV/result.ref b/tests/05_rtTDDFT/09_NO_HEAV_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HEAV/result.ref rename to tests/05_rtTDDFT/09_NO_HEAV_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HHG/INPUT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HHG/INPUT rename to tests/05_rtTDDFT/10_NO_HHG_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HEAV/KPT b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/KPT old mode 100644 new mode 100755 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HEAV/KPT rename to tests/05_rtTDDFT/10_NO_HHG_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HHG/STRU b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HHG/STRU rename to tests/05_rtTDDFT/10_NO_HHG_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HHG/result.ref b/tests/05_rtTDDFT/10_NO_HHG_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HHG/result.ref rename to tests/05_rtTDDFT/10_NO_HHG_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_O3/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_O3/INPUT rename to tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_Taylor/KPT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_Taylor/KPT rename to tests/05_rtTDDFT/11_NO_O3_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_O3/STRU b/tests/05_rtTDDFT/11_NO_O3_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_O3/STRU rename to tests/05_rtTDDFT/11_NO_O3_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_O3/result.ref b/tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_O3/result.ref rename to tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/INPUT b/tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/INPUT rename to tests/05_rtTDDFT/12_NO_re_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_current/KPT b/tests/05_rtTDDFT/12_NO_re_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_current/KPT rename to tests/05_rtTDDFT/12_NO_re_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRAP/STRU b/tests/05_rtTDDFT/12_NO_re_TDDFT/STRU old mode 100755 new mode 100644 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRAP/STRU rename to tests/05_rtTDDFT/12_NO_re_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/Restart_md.dat b/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/Restart_md.dat similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/Restart_md.dat rename to tests/05_rtTDDFT/12_NO_re_TDDFT/restart/Restart_md.dat diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/STRU_MD_5 b/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/STRU_MD_5 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/STRU_MD_5 rename to tests/05_rtTDDFT/12_NO_re_TDDFT/restart/STRU_MD_5 diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt b/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/WFC_NAO_K1.txt similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/WFC_NAO_K1.txt rename to tests/05_rtTDDFT/12_NO_re_TDDFT/restart/WFC_NAO_K1.txt diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/kpoints b/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/kpoints similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/restart/kpoints rename to tests/05_rtTDDFT/12_NO_re_TDDFT/restart/kpoints diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/result.ref b/tests/05_rtTDDFT/12_NO_re_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/result.ref rename to tests/05_rtTDDFT/12_NO_re_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_Taylor/INPUT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_Taylor/INPUT rename to tests/05_rtTDDFT/13_NO_Taylor_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/KPT b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/KPT rename to tests/05_rtTDDFT/13_NO_Taylor_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_Taylor/README b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/README similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_Taylor/README rename to tests/05_rtTDDFT/13_NO_Taylor_TDDFT/README diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRI/STRU b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/STRU old mode 100755 new mode 100644 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRI/STRU rename to tests/05_rtTDDFT/13_NO_Taylor_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_Taylor/result.ref b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_Taylor/result.ref rename to tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRAP/INPUT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRAP/INPUT rename to tests/05_rtTDDFT/14_NO_TRAP_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_HHG/KPT b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_HHG/KPT rename to tests/05_rtTDDFT/14_NO_TRAP_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_Taylor/STRU b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/STRU old mode 100644 new mode 100755 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_Taylor/STRU rename to tests/05_rtTDDFT/14_NO_TRAP_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRAP/result.ref b/tests/05_rtTDDFT/14_NO_TRAP_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRAP/result.ref rename to tests/05_rtTDDFT/14_NO_TRAP_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRI/INPUT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRI/INPUT rename to tests/05_rtTDDFT/15_NO_TRI_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRAP/KPT b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRAP/KPT rename to tests/05_rtTDDFT/15_NO_TRI_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_current/STRU b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/STRU old mode 100644 new mode 100755 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_current/STRU rename to tests/05_rtTDDFT/15_NO_TRI_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRI/result.ref b/tests/05_rtTDDFT/15_NO_TRI_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRI/result.ref rename to tests/05_rtTDDFT/15_NO_TRI_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/INPUT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/INPUT rename to tests/05_rtTDDFT/16_NO_vel_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/KPT b/tests/05_rtTDDFT/16_NO_vel_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/KPT rename to tests/05_rtTDDFT/16_NO_vel_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/README b/tests/05_rtTDDFT/16_NO_vel_TDDFT/README similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/README rename to tests/05_rtTDDFT/16_NO_vel_TDDFT/README diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_restart/STRU b/tests/05_rtTDDFT/16_NO_vel_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_restart/STRU rename to tests/05_rtTDDFT/16_NO_vel_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/refcurrent_total.dat b/tests/05_rtTDDFT/16_NO_vel_TDDFT/refcurrent_total.dat similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/refcurrent_total.dat rename to tests/05_rtTDDFT/16_NO_vel_TDDFT/refcurrent_total.dat diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/result.ref b/tests/05_rtTDDFT/16_NO_vel_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/result.ref rename to tests/05_rtTDDFT/16_NO_vel_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/INPUT b/tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/INPUT rename to tests/05_rtTDDFT/17_NO_vel_TDDFT/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/KPT b/tests/05_rtTDDFT/17_NO_vel_TDDFT/KPT similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/KPT rename to tests/05_rtTDDFT/17_NO_vel_TDDFT/KPT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/README b/tests/05_rtTDDFT/17_NO_vel_TDDFT/README similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/README rename to tests/05_rtTDDFT/17_NO_vel_TDDFT/README diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/STRU b/tests/05_rtTDDFT/17_NO_vel_TDDFT/STRU similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/STRU rename to tests/05_rtTDDFT/17_NO_vel_TDDFT/STRU diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/refcurrent_total.dat b/tests/05_rtTDDFT/17_NO_vel_TDDFT/refcurrent_total.dat similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/refcurrent_total.dat rename to tests/05_rtTDDFT/17_NO_vel_TDDFT/refcurrent_total.dat diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/result.ref b/tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_vel_Si/result.ref rename to tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref diff --git a/tests/05_rtTDDFT/601_NO_KP_TDDFT/INPUT b/tests/05_rtTDDFT/601_NO_KP_TDDFT/INPUT deleted file mode 100644 index 39f4ae2734..0000000000 --- a/tests/05_rtTDDFT/601_NO_KP_TDDFT/INPUT +++ /dev/null @@ -1,34 +0,0 @@ -INPUT_PARAMETERS -#Parameters (General) -suffix autotest -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB - -nbands 5 -calculation md -esolver_type tddft - -#Parameter (Accuracy) -ecutwfc 20 -scf_nmax 50 - -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 -md_nstep 2 - -mixing_type broyden -mixing_beta 0.7 -mixing_gg0 0.0 -scf_thr 1.0e-6 - -cal_stress 1 -stress_thr 1e-6 -cal_force 1 -force_thr_ev 1.0e-3 - -md_type nve -md_dt 0.05 -init_vel 1 -ocp 1 -ocp_set 1*0.5 1*0.5 3*0 1*0.5 1*0.5 3*0 diff --git a/tests/05_rtTDDFT/601_NO_KP_TDDFT/result.ref b/tests/05_rtTDDFT/601_NO_KP_TDDFT/result.ref deleted file mode 100644 index acec3055ca..0000000000 --- a/tests/05_rtTDDFT/601_NO_KP_TDDFT/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -18.05466171990316 -etotperatomref -9.0273308600 -totalforceref 44.85505600 -totalstressref 79.48569300 -totaltimeref 1.51 diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/STRU b/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/STRU deleted file mode 100644 index af32239121..0000000000 --- a/tests/05_rtTDDFT/601_NO_TDDFT_vel_H2/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -H 1.00794 H.LDA.UPF - -NUMERICAL_ORBITAL -H_lda_8.0au_100Ry_2s1p.orb - -LATTICE_CONSTANT -15 - -LATTICE_VECTORS -1 0 0 #latvec1 -0 1 0 #latvec2 -0 0 1 #latvec3 - -ATOMIC_POSITIONS -Cartesian - -H #label -0 #magnetism -2 #number of atoms -0.502095122795 0.474071446432 0.509122850526 m 1 1 1 v -1.58317459417e-05 0.000196314331857 0.000681467807833 -0.497904877205 0.525928553568 0.592277149473 m 1 1 1 v 1.58317459417e-05 -0.000196314331857 -0.000681467807833 diff --git a/tests/05_rtTDDFT/CASES_CPU.txt b/tests/05_rtTDDFT/CASES_CPU.txt index c9297617c0..7f72e5c7e3 100644 --- a/tests/05_rtTDDFT/CASES_CPU.txt +++ b/tests/05_rtTDDFT/CASES_CPU.txt @@ -1,18 +1,17 @@ -601_NO_KP_TDDFT -601_NO_TDDFT -601_NO_TDDFT_CH -601_NO_TDDFT_CO -601_NO_TDDFT_CO_occ -601_NO_TDDFT_current -601_NO_TDDFT_DIR -601_NO_TDDFT_EDM -601_NO_TDDFT_ETRS -601_NO_TDDFT_HEAV -601_NO_TDDFT_HHG -601_NO_TDDFT_O3 -601_NO_TDDFT_restart -601_NO_TDDFT_Taylor -601_NO_TDDFT_TRAP -601_NO_TDDFT_TRI -601_NO_TDDFT_vel_H2 -601_NO_TDDFT_vel_Si +01_NO_KP_ocp_TDDFT +02_NO_CH_TDDFT +03_NO_CO_TDDFT +04_NO_CO_ocp_TDDFT +05_NO_cur_TDDFT +06_NO_dir_TDDFT +07_NO_EDM_TDDFT +08_NO_ETRS_TDDFT +09_NO_HEAV_TDDFT +10_NO_HHG_TDDFT +11_NO_O3_TDDFT +12_NO_re_TDDFT +13_NO_Taylor_TDDFT +14_NO_TRAP_TDDFT +15_NO_TRI_TDDFT +16_NO_vel_TDDFT +17_NO_vel_TDDFT diff --git a/tests/06_SDFT/180_PW_SDFT_10S_M/INPUT b/tests/06_SDFT/01_PW_SDFT_10S_M/INPUT similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_M/INPUT rename to tests/06_SDFT/01_PW_SDFT_10S_M/INPUT diff --git a/tests/06_SDFT/180_PW_SDFT_10S_M/KPT b/tests/06_SDFT/01_PW_SDFT_10S_M/KPT similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_M/KPT rename to tests/06_SDFT/01_PW_SDFT_10S_M/KPT diff --git a/tests/06_SDFT/180_PW_SDFT_10S_M/README b/tests/06_SDFT/01_PW_SDFT_10S_M/README similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_M/README rename to tests/06_SDFT/01_PW_SDFT_10S_M/README diff --git a/tests/06_SDFT/180_PW_SDFT_10S_M/STRU b/tests/06_SDFT/01_PW_SDFT_10S_M/STRU similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_M/STRU rename to tests/06_SDFT/01_PW_SDFT_10S_M/STRU diff --git a/tests/06_SDFT/180_PW_SDFT_10S_M/result.ref b/tests/06_SDFT/01_PW_SDFT_10S_M/result.ref similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_M/result.ref rename to tests/06_SDFT/01_PW_SDFT_10S_M/result.ref diff --git a/tests/06_SDFT/180_PW_SDFT_10S_P/INPUT b/tests/06_SDFT/02_PW_SDFT_10S_P/INPUT similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_P/INPUT rename to tests/06_SDFT/02_PW_SDFT_10S_P/INPUT diff --git a/tests/06_SDFT/180_PW_SDFT_10S_P/KPT b/tests/06_SDFT/02_PW_SDFT_10S_P/KPT similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_P/KPT rename to tests/06_SDFT/02_PW_SDFT_10S_P/KPT diff --git a/tests/06_SDFT/180_PW_SDFT_10S_P/README b/tests/06_SDFT/02_PW_SDFT_10S_P/README similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_P/README rename to tests/06_SDFT/02_PW_SDFT_10S_P/README diff --git a/tests/06_SDFT/180_PW_SDFT_10S_P/STRU b/tests/06_SDFT/02_PW_SDFT_10S_P/STRU similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_P/STRU rename to tests/06_SDFT/02_PW_SDFT_10S_P/STRU diff --git a/tests/06_SDFT/180_PW_SDFT_10S_P/result.ref b/tests/06_SDFT/02_PW_SDFT_10S_P/result.ref similarity index 100% rename from tests/06_SDFT/180_PW_SDFT_10S_P/result.ref rename to tests/06_SDFT/02_PW_SDFT_10S_P/result.ref diff --git a/tests/06_SDFT/181_PW_SDFT_5D10S/INPUT b/tests/06_SDFT/03_PW_SDFT_5D10S/INPUT similarity index 100% rename from tests/06_SDFT/181_PW_SDFT_5D10S/INPUT rename to tests/06_SDFT/03_PW_SDFT_5D10S/INPUT diff --git a/tests/06_SDFT/181_PW_SDFT_5D10S/KPT b/tests/06_SDFT/03_PW_SDFT_5D10S/KPT similarity index 100% rename from tests/06_SDFT/181_PW_SDFT_5D10S/KPT rename to tests/06_SDFT/03_PW_SDFT_5D10S/KPT diff --git a/tests/06_SDFT/181_PW_SDFT_5D10S/README b/tests/06_SDFT/03_PW_SDFT_5D10S/README similarity index 100% rename from tests/06_SDFT/181_PW_SDFT_5D10S/README rename to tests/06_SDFT/03_PW_SDFT_5D10S/README diff --git a/tests/06_SDFT/181_PW_SDFT_5D10S/STRU b/tests/06_SDFT/03_PW_SDFT_5D10S/STRU similarity index 100% rename from tests/06_SDFT/181_PW_SDFT_5D10S/STRU rename to tests/06_SDFT/03_PW_SDFT_5D10S/STRU diff --git a/tests/06_SDFT/181_PW_SDFT_5D10S/result.ref b/tests/06_SDFT/03_PW_SDFT_5D10S/result.ref similarity index 100% rename from tests/06_SDFT/181_PW_SDFT_5D10S/result.ref rename to tests/06_SDFT/03_PW_SDFT_5D10S/result.ref diff --git a/tests/06_SDFT/182_PW_SDFT_ALL/INPUT b/tests/06_SDFT/04_PW_SDFT_ALL/INPUT similarity index 100% rename from tests/06_SDFT/182_PW_SDFT_ALL/INPUT rename to tests/06_SDFT/04_PW_SDFT_ALL/INPUT diff --git a/tests/06_SDFT/182_PW_SDFT_ALL/KPT b/tests/06_SDFT/04_PW_SDFT_ALL/KPT similarity index 100% rename from tests/06_SDFT/182_PW_SDFT_ALL/KPT rename to tests/06_SDFT/04_PW_SDFT_ALL/KPT diff --git a/tests/06_SDFT/182_PW_SDFT_ALL/README b/tests/06_SDFT/04_PW_SDFT_ALL/README similarity index 100% rename from tests/06_SDFT/182_PW_SDFT_ALL/README rename to tests/06_SDFT/04_PW_SDFT_ALL/README diff --git a/tests/06_SDFT/182_PW_SDFT_ALL/STRU b/tests/06_SDFT/04_PW_SDFT_ALL/STRU similarity index 100% rename from tests/06_SDFT/182_PW_SDFT_ALL/STRU rename to tests/06_SDFT/04_PW_SDFT_ALL/STRU diff --git a/tests/06_SDFT/182_PW_SDFT_ALL/result.ref b/tests/06_SDFT/04_PW_SDFT_ALL/result.ref similarity index 100% rename from tests/06_SDFT/182_PW_SDFT_ALL/result.ref rename to tests/06_SDFT/04_PW_SDFT_ALL/result.ref diff --git a/tests/06_SDFT/183_PW_MD_SDFT_10S/INPUT b/tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_10S/INPUT rename to tests/06_SDFT/05_PW_MD_SDFT_10S/INPUT diff --git a/tests/06_SDFT/183_PW_MD_SDFT_10S/KPT b/tests/06_SDFT/05_PW_MD_SDFT_10S/KPT similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_10S/KPT rename to tests/06_SDFT/05_PW_MD_SDFT_10S/KPT diff --git a/tests/06_SDFT/183_PW_MD_SDFT_10S/README b/tests/06_SDFT/05_PW_MD_SDFT_10S/README similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_10S/README rename to tests/06_SDFT/05_PW_MD_SDFT_10S/README diff --git a/tests/06_SDFT/183_PW_MD_SDFT_10S/STRU b/tests/06_SDFT/05_PW_MD_SDFT_10S/STRU similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_10S/STRU rename to tests/06_SDFT/05_PW_MD_SDFT_10S/STRU diff --git a/tests/06_SDFT/183_PW_MD_SDFT_10S/result.ref b/tests/06_SDFT/05_PW_MD_SDFT_10S/result.ref similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_10S/result.ref rename to tests/06_SDFT/05_PW_MD_SDFT_10S/result.ref diff --git a/tests/06_SDFT/183_PW_MD_SDFT_5D10S/INPUT b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_5D10S/INPUT rename to tests/06_SDFT/06_PW_MD_SDFT_5D10S/INPUT diff --git a/tests/06_SDFT/183_PW_MD_SDFT_5D10S/KPT b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/KPT similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_5D10S/KPT rename to tests/06_SDFT/06_PW_MD_SDFT_5D10S/KPT diff --git a/tests/06_SDFT/183_PW_MD_SDFT_5D10S/README b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/README similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_5D10S/README rename to tests/06_SDFT/06_PW_MD_SDFT_5D10S/README diff --git a/tests/06_SDFT/183_PW_MD_SDFT_5D10S/STRU b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/STRU similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_5D10S/STRU rename to tests/06_SDFT/06_PW_MD_SDFT_5D10S/STRU diff --git a/tests/06_SDFT/183_PW_MD_SDFT_5D10S/result.ref b/tests/06_SDFT/06_PW_MD_SDFT_5D10S/result.ref similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_5D10S/result.ref rename to tests/06_SDFT/06_PW_MD_SDFT_5D10S/result.ref diff --git a/tests/06_SDFT/183_PW_MD_SDFT_ALL/INPUT b/tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_ALL/INPUT rename to tests/06_SDFT/07_PW_MD_SDFT_ALL/INPUT diff --git a/tests/06_SDFT/183_PW_MD_SDFT_ALL/KPT b/tests/06_SDFT/07_PW_MD_SDFT_ALL/KPT similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_ALL/KPT rename to tests/06_SDFT/07_PW_MD_SDFT_ALL/KPT diff --git a/tests/06_SDFT/183_PW_MD_SDFT_ALL/README b/tests/06_SDFT/07_PW_MD_SDFT_ALL/README similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_ALL/README rename to tests/06_SDFT/07_PW_MD_SDFT_ALL/README diff --git a/tests/06_SDFT/183_PW_MD_SDFT_ALL/STRU b/tests/06_SDFT/07_PW_MD_SDFT_ALL/STRU similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_ALL/STRU rename to tests/06_SDFT/07_PW_MD_SDFT_ALL/STRU diff --git a/tests/06_SDFT/183_PW_MD_SDFT_ALL/result.ref b/tests/06_SDFT/07_PW_MD_SDFT_ALL/result.ref similarity index 100% rename from tests/06_SDFT/183_PW_MD_SDFT_ALL/result.ref rename to tests/06_SDFT/07_PW_MD_SDFT_ALL/result.ref diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/INPUT b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/INPUT rename to tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/INPUT diff --git a/tests/01_PW/100_PW_0TYPE/KPT b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/KPT similarity index 100% rename from tests/01_PW/100_PW_0TYPE/KPT rename to tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/KPT diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/README b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/README similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/README rename to tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/README diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/STRU b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/STRU similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/STRU rename to tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/STRU diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/result.ref b/tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/result.ref similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/result.ref rename to tests/06_SDFT/08_PW_BNDKPAR_SDFT_ALL/result.ref diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/INPUT b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/INPUT rename to tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/INPUT diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/KPT b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/KPT similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/KPT rename to tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/KPT diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/README b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/README similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/README rename to tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/README diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/STRU b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/STRU similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/STRU rename to tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/STRU diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/result.ref b/tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/result.ref similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_MALL/result.ref rename to tests/06_SDFT/09_PW_BNDKPAR_SDFT_MALL/result.ref diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/INPUT b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/INPUT rename to tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/INPUT diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/KPT b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/KPT similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/KPT rename to tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/KPT diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/README b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/README similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/README rename to tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/README diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/STRU b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/STRU similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/STRU rename to tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/STRU diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/result.ref b/tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/result.ref similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_10S/result.ref rename to tests/06_SDFT/10_PW_BNDPAR_SDFT_10S/result.ref diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/INPUT b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/INPUT rename to tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/INPUT diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/KPT b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/KPT similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/KPT rename to tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/KPT diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/README b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/README similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/README rename to tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/README diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/STRU b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/STRU similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/STRU rename to tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/STRU diff --git a/tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/result.ref b/tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/result.ref similarity index 100% rename from tests/06_SDFT/184_PW_BNDPAR_SDFT_5D10S/result.ref rename to tests/06_SDFT/11_PW_BNDPAR_SDFT_5D10S/result.ref diff --git a/tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/INPUT b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT similarity index 100% rename from tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/INPUT rename to tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/INPUT diff --git a/tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/KPT b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/KPT similarity index 100% rename from tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/KPT rename to tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/KPT diff --git a/tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/README b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/README similarity index 100% rename from tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/README rename to tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/README diff --git a/tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/STRU b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/STRU similarity index 100% rename from tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/STRU rename to tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/STRU diff --git a/tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/result.ref b/tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/result.ref similarity index 100% rename from tests/06_SDFT/184_PW_BPCG_SDFT_5D11S/result.ref rename to tests/06_SDFT/12_PW_BPCG_SDFT_5D11S/result.ref diff --git a/tests/06_SDFT/184_PW_KPAR_SDFT_ALL/INPUT b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT similarity index 100% rename from tests/06_SDFT/184_PW_KPAR_SDFT_ALL/INPUT rename to tests/06_SDFT/13_PW_KPAR_SDFT_ALL/INPUT diff --git a/tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/KPT b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/KPT similarity index 100% rename from tests/06_SDFT/184_PW_BNDKPAR_SDFT_ALL/KPT rename to tests/06_SDFT/13_PW_KPAR_SDFT_ALL/KPT diff --git a/tests/06_SDFT/184_PW_KPAR_SDFT_ALL/README b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/README similarity index 100% rename from tests/06_SDFT/184_PW_KPAR_SDFT_ALL/README rename to tests/06_SDFT/13_PW_KPAR_SDFT_ALL/README diff --git a/tests/06_SDFT/184_PW_KPAR_SDFT_ALL/STRU b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/STRU similarity index 100% rename from tests/06_SDFT/184_PW_KPAR_SDFT_ALL/STRU rename to tests/06_SDFT/13_PW_KPAR_SDFT_ALL/STRU diff --git a/tests/06_SDFT/184_PW_KPAR_SDFT_ALL/result.ref b/tests/06_SDFT/13_PW_KPAR_SDFT_ALL/result.ref similarity index 100% rename from tests/06_SDFT/184_PW_KPAR_SDFT_ALL/result.ref rename to tests/06_SDFT/13_PW_KPAR_SDFT_ALL/result.ref diff --git a/tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/INPUT b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/INPUT rename to tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/INPUT diff --git a/tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/KPT b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/KPT similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/KPT rename to tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/KPT diff --git a/tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/README b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/README similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/README rename to tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/README diff --git a/tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/STRU b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/STRU similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/STRU rename to tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/STRU diff --git a/tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/result.ref b/tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/result.ref similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10D10S_METHD2/result.ref rename to tests/06_SDFT/14_PW_SDFT_10D10S_METHD2/result.ref diff --git a/tests/06_SDFT/185_PW_SDFT_10S_METHD2/INPUT b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10S_METHD2/INPUT rename to tests/06_SDFT/15_PW_SDFT_10S_METHD2/INPUT diff --git a/tests/05_rtTDDFT/601_NO_TDDFT_TRI/KPT b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/KPT old mode 100755 new mode 100644 similarity index 100% rename from tests/05_rtTDDFT/601_NO_TDDFT_TRI/KPT rename to tests/06_SDFT/15_PW_SDFT_10S_METHD2/KPT diff --git a/tests/06_SDFT/185_PW_SDFT_10S_METHD2/README b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/README similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10S_METHD2/README rename to tests/06_SDFT/15_PW_SDFT_10S_METHD2/README diff --git a/tests/06_SDFT/185_PW_SDFT_10S_METHD2/STRU b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/STRU similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10S_METHD2/STRU rename to tests/06_SDFT/15_PW_SDFT_10S_METHD2/STRU diff --git a/tests/06_SDFT/185_PW_SDFT_10S_METHD2/result.ref b/tests/06_SDFT/15_PW_SDFT_10S_METHD2/result.ref similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10S_METHD2/result.ref rename to tests/06_SDFT/15_PW_SDFT_10S_METHD2/result.ref diff --git a/tests/06_SDFT/186_PW_KG_100/INPUT b/tests/06_SDFT/16_PW_KG_100/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_KG_100/INPUT rename to tests/06_SDFT/16_PW_KG_100/INPUT diff --git a/tests/06_SDFT/186_PW_KG_100/KPT b/tests/06_SDFT/16_PW_KG_100/KPT similarity index 100% rename from tests/06_SDFT/186_PW_KG_100/KPT rename to tests/06_SDFT/16_PW_KG_100/KPT diff --git a/tests/06_SDFT/186_PW_KG_100/README b/tests/06_SDFT/16_PW_KG_100/README similarity index 100% rename from tests/06_SDFT/186_PW_KG_100/README rename to tests/06_SDFT/16_PW_KG_100/README diff --git a/tests/06_SDFT/186_PW_KG_100/STRU b/tests/06_SDFT/16_PW_KG_100/STRU similarity index 100% rename from tests/06_SDFT/186_PW_KG_100/STRU rename to tests/06_SDFT/16_PW_KG_100/STRU diff --git a/tests/06_SDFT/186_PW_KG_100/refOnsager.txt b/tests/06_SDFT/16_PW_KG_100/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_KG_100/refOnsager.txt rename to tests/06_SDFT/16_PW_KG_100/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_KG_100/result.ref b/tests/06_SDFT/16_PW_KG_100/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_KG_100/result.ref rename to tests/06_SDFT/16_PW_KG_100/result.ref diff --git a/tests/06_SDFT/186_PW_NLKG_100/INPUT b/tests/06_SDFT/17_PW_NLKG_100/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_NLKG_100/INPUT rename to tests/06_SDFT/17_PW_NLKG_100/INPUT diff --git a/tests/06_SDFT/186_PW_NLKG_100/KPT b/tests/06_SDFT/17_PW_NLKG_100/KPT similarity index 100% rename from tests/06_SDFT/186_PW_NLKG_100/KPT rename to tests/06_SDFT/17_PW_NLKG_100/KPT diff --git a/tests/06_SDFT/186_PW_NLKG_100/README b/tests/06_SDFT/17_PW_NLKG_100/README similarity index 100% rename from tests/06_SDFT/186_PW_NLKG_100/README rename to tests/06_SDFT/17_PW_NLKG_100/README diff --git a/tests/06_SDFT/186_PW_NLKG_100/STRU b/tests/06_SDFT/17_PW_NLKG_100/STRU similarity index 100% rename from tests/06_SDFT/186_PW_NLKG_100/STRU rename to tests/06_SDFT/17_PW_NLKG_100/STRU diff --git a/tests/06_SDFT/186_PW_NLKG_100/refOnsager.txt b/tests/06_SDFT/17_PW_NLKG_100/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_NLKG_100/refOnsager.txt rename to tests/06_SDFT/17_PW_NLKG_100/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_NLKG_100/result.ref b/tests/06_SDFT/17_PW_NLKG_100/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_NLKG_100/result.ref rename to tests/06_SDFT/17_PW_NLKG_100/result.ref diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/INPUT b/tests/06_SDFT/18_PW_NSCF_KG_100/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/INPUT rename to tests/06_SDFT/18_PW_NSCF_KG_100/INPUT diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/KPT b/tests/06_SDFT/18_PW_NSCF_KG_100/KPT similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/KPT rename to tests/06_SDFT/18_PW_NSCF_KG_100/KPT diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/README b/tests/06_SDFT/18_PW_NSCF_KG_100/README similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/README rename to tests/06_SDFT/18_PW_NSCF_KG_100/README diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/SPIN1_CHG.cube b/tests/06_SDFT/18_PW_NSCF_KG_100/SPIN1_CHG.cube similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/SPIN1_CHG.cube rename to tests/06_SDFT/18_PW_NSCF_KG_100/SPIN1_CHG.cube diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/STRU b/tests/06_SDFT/18_PW_NSCF_KG_100/STRU similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/STRU rename to tests/06_SDFT/18_PW_NSCF_KG_100/STRU diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/refOnsager.txt b/tests/06_SDFT/18_PW_NSCF_KG_100/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/refOnsager.txt rename to tests/06_SDFT/18_PW_NSCF_KG_100/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_NSCF_KG_100/result.ref b/tests/06_SDFT/18_PW_NSCF_KG_100/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_NSCF_KG_100/result.ref rename to tests/06_SDFT/18_PW_NSCF_KG_100/result.ref diff --git a/tests/06_SDFT/186_PW_SDOS_10D10S/INPUT b/tests/06_SDFT/19_PW_SDOS_10D10S/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_10D10S/INPUT rename to tests/06_SDFT/19_PW_SDOS_10D10S/INPUT diff --git a/tests/06_SDFT/185_PW_SDFT_10S_METHD2/KPT b/tests/06_SDFT/19_PW_SDOS_10D10S/KPT similarity index 100% rename from tests/06_SDFT/185_PW_SDFT_10S_METHD2/KPT rename to tests/06_SDFT/19_PW_SDOS_10D10S/KPT diff --git a/tests/06_SDFT/186_PW_SDOS_10D10S/README b/tests/06_SDFT/19_PW_SDOS_10D10S/README similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_10D10S/README rename to tests/06_SDFT/19_PW_SDOS_10D10S/README diff --git a/tests/06_SDFT/186_PW_SDOS_10D10S/STRU b/tests/06_SDFT/19_PW_SDOS_10D10S/STRU similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_10D10S/STRU rename to tests/06_SDFT/19_PW_SDOS_10D10S/STRU diff --git a/tests/06_SDFT/186_PW_SDOS_10D10S/result.ref b/tests/06_SDFT/19_PW_SDOS_10D10S/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_10D10S/result.ref rename to tests/06_SDFT/19_PW_SDOS_10D10S/result.ref diff --git a/tests/06_SDFT/186_PW_SDOS_MALL/INPUT b/tests/06_SDFT/20_PW_SDOS_MALL/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_MALL/INPUT rename to tests/06_SDFT/20_PW_SDOS_MALL/INPUT diff --git a/tests/06_SDFT/186_PW_SDOS_MALL/KPT b/tests/06_SDFT/20_PW_SDOS_MALL/KPT similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_MALL/KPT rename to tests/06_SDFT/20_PW_SDOS_MALL/KPT diff --git a/tests/06_SDFT/186_PW_SDOS_MALL/README b/tests/06_SDFT/20_PW_SDOS_MALL/README similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_MALL/README rename to tests/06_SDFT/20_PW_SDOS_MALL/README diff --git a/tests/06_SDFT/186_PW_SDOS_MALL/SPIN1_CHG.cube b/tests/06_SDFT/20_PW_SDOS_MALL/SPIN1_CHG.cube similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_MALL/SPIN1_CHG.cube rename to tests/06_SDFT/20_PW_SDOS_MALL/SPIN1_CHG.cube diff --git a/tests/06_SDFT/186_PW_SDOS_MALL/STRU b/tests/06_SDFT/20_PW_SDOS_MALL/STRU similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_MALL/STRU rename to tests/06_SDFT/20_PW_SDOS_MALL/STRU diff --git a/tests/06_SDFT/186_PW_SDOS_MALL/result.ref b/tests/06_SDFT/20_PW_SDOS_MALL/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_MALL/result.ref rename to tests/06_SDFT/20_PW_SDOS_MALL/result.ref diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/INPUT b/tests/06_SDFT/21_PW_SKG_10D10S/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/INPUT rename to tests/06_SDFT/21_PW_SKG_10D10S/INPUT diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/KPT b/tests/06_SDFT/21_PW_SKG_10D10S/KPT similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/KPT rename to tests/06_SDFT/21_PW_SKG_10D10S/KPT diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/README b/tests/06_SDFT/21_PW_SKG_10D10S/README similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/README rename to tests/06_SDFT/21_PW_SKG_10D10S/README diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/SPIN1_CHG.cube b/tests/06_SDFT/21_PW_SKG_10D10S/SPIN1_CHG.cube similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/SPIN1_CHG.cube rename to tests/06_SDFT/21_PW_SKG_10D10S/SPIN1_CHG.cube diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/STRU b/tests/06_SDFT/21_PW_SKG_10D10S/STRU similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/STRU rename to tests/06_SDFT/21_PW_SKG_10D10S/STRU diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/refOnsager.txt b/tests/06_SDFT/21_PW_SKG_10D10S/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/refOnsager.txt rename to tests/06_SDFT/21_PW_SKG_10D10S/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_SKG_10D10S/result.ref b/tests/06_SDFT/21_PW_SKG_10D10S/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_SKG_10D10S/result.ref rename to tests/06_SDFT/21_PW_SKG_10D10S/result.ref diff --git a/tests/06_SDFT/186_PW_SKG_ALL/INPUT b/tests/06_SDFT/22_PW_SKG_ALL/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_SKG_ALL/INPUT rename to tests/06_SDFT/22_PW_SKG_ALL/INPUT diff --git a/tests/06_SDFT/186_PW_SKG_ALL/KPT b/tests/06_SDFT/22_PW_SKG_ALL/KPT similarity index 100% rename from tests/06_SDFT/186_PW_SKG_ALL/KPT rename to tests/06_SDFT/22_PW_SKG_ALL/KPT diff --git a/tests/06_SDFT/186_PW_SKG_ALL/README b/tests/06_SDFT/22_PW_SKG_ALL/README similarity index 100% rename from tests/06_SDFT/186_PW_SKG_ALL/README rename to tests/06_SDFT/22_PW_SKG_ALL/README diff --git a/tests/06_SDFT/186_PW_SKG_ALL/STRU b/tests/06_SDFT/22_PW_SKG_ALL/STRU similarity index 100% rename from tests/06_SDFT/186_PW_SKG_ALL/STRU rename to tests/06_SDFT/22_PW_SKG_ALL/STRU diff --git a/tests/06_SDFT/186_PW_SKG_ALL/refOnsager.txt b/tests/06_SDFT/22_PW_SKG_ALL/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_SKG_ALL/refOnsager.txt rename to tests/06_SDFT/22_PW_SKG_ALL/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_SKG_ALL/result.ref b/tests/06_SDFT/22_PW_SKG_ALL/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_SKG_ALL/result.ref rename to tests/06_SDFT/22_PW_SKG_ALL/result.ref diff --git a/tests/06_SDFT/186_PW_SNLKG_10D10S/INPUT b/tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT similarity index 100% rename from tests/06_SDFT/186_PW_SNLKG_10D10S/INPUT rename to tests/06_SDFT/23_PW_SNLKG_10D10S/INPUT diff --git a/tests/06_SDFT/186_PW_SNLKG_10D10S/KPT b/tests/06_SDFT/23_PW_SNLKG_10D10S/KPT similarity index 100% rename from tests/06_SDFT/186_PW_SNLKG_10D10S/KPT rename to tests/06_SDFT/23_PW_SNLKG_10D10S/KPT diff --git a/tests/06_SDFT/186_PW_SNLKG_10D10S/README b/tests/06_SDFT/23_PW_SNLKG_10D10S/README similarity index 100% rename from tests/06_SDFT/186_PW_SNLKG_10D10S/README rename to tests/06_SDFT/23_PW_SNLKG_10D10S/README diff --git a/tests/06_SDFT/186_PW_SNLKG_10D10S/STRU b/tests/06_SDFT/23_PW_SNLKG_10D10S/STRU similarity index 100% rename from tests/06_SDFT/186_PW_SNLKG_10D10S/STRU rename to tests/06_SDFT/23_PW_SNLKG_10D10S/STRU diff --git a/tests/06_SDFT/186_PW_SNLKG_10D10S/refOnsager.txt b/tests/06_SDFT/23_PW_SNLKG_10D10S/refOnsager.txt similarity index 100% rename from tests/06_SDFT/186_PW_SNLKG_10D10S/refOnsager.txt rename to tests/06_SDFT/23_PW_SNLKG_10D10S/refOnsager.txt diff --git a/tests/06_SDFT/186_PW_SNLKG_10D10S/result.ref b/tests/06_SDFT/23_PW_SNLKG_10D10S/result.ref similarity index 100% rename from tests/06_SDFT/186_PW_SNLKG_10D10S/result.ref rename to tests/06_SDFT/23_PW_SNLKG_10D10S/result.ref diff --git a/tests/06_SDFT/CASES_CPU.txt b/tests/06_SDFT/CASES_CPU.txt index 88a2297d17..f115a7fdfd 100644 --- a/tests/06_SDFT/CASES_CPU.txt +++ b/tests/06_SDFT/CASES_CPU.txt @@ -1,23 +1,23 @@ -180_PW_SDFT_10S_M -180_PW_SDFT_10S_P -181_PW_SDFT_5D10S -182_PW_SDFT_ALL -183_PW_MD_SDFT_10S -183_PW_MD_SDFT_5D10S -183_PW_MD_SDFT_ALL -184_PW_BNDKPAR_SDFT_ALL -184_PW_BNDKPAR_SDFT_MALL -184_PW_BNDPAR_SDFT_10S -184_PW_BNDPAR_SDFT_5D10S -184_PW_BPCG_SDFT_5D11S -184_PW_KPAR_SDFT_ALL -185_PW_SDFT_10D10S_METHD2 -185_PW_SDFT_10S_METHD2 -186_PW_KG_100 -186_PW_NLKG_100 -186_PW_NSCF_KG_100 -186_PW_SDOS_10D10S -186_PW_SDOS_MALL -186_PW_SKG_10D10S -186_PW_SKG_ALL -186_PW_SNLKG_10D10S +01_PW_SDFT_10S_M +02_PW_SDFT_10S_P +03_PW_SDFT_5D10S +04_PW_SDFT_ALL +05_PW_MD_SDFT_10S +06_PW_MD_SDFT_5D10S +07_PW_MD_SDFT_ALL +08_PW_BNDKPAR_SDFT_ALL +09_PW_BNDKPAR_SDFT_MALL +10_PW_BNDPAR_SDFT_10S +11_PW_BNDPAR_SDFT_5D10S +12_PW_BPCG_SDFT_5D11S +13_PW_KPAR_SDFT_ALL +14_PW_SDFT_10D10S_METHD2 +15_PW_SDFT_10S_METHD2 +16_PW_KG_100 +17_PW_NLKG_100 +18_PW_NSCF_KG_100 +19_PW_SDOS_10D10S +20_PW_SDOS_MALL +21_PW_SKG_10D10S +22_PW_SKG_ALL +23_PW_SNLKG_10D10S diff --git a/tests/08_EXX/501_NO_GO_S1_HSE/INPUT b/tests/08_EXX/01_NO_GO_S1_HSE/INPUT similarity index 100% rename from tests/08_EXX/501_NO_GO_S1_HSE/INPUT rename to tests/08_EXX/01_NO_GO_S1_HSE/INPUT diff --git a/tests/08_EXX/501_NO_GO_S1_HSE/KPT b/tests/08_EXX/01_NO_GO_S1_HSE/KPT similarity index 100% rename from tests/08_EXX/501_NO_GO_S1_HSE/KPT rename to tests/08_EXX/01_NO_GO_S1_HSE/KPT diff --git a/tests/08_EXX/501_NO_GO_S1_HSE/README b/tests/08_EXX/01_NO_GO_S1_HSE/README similarity index 100% rename from tests/08_EXX/501_NO_GO_S1_HSE/README rename to tests/08_EXX/01_NO_GO_S1_HSE/README diff --git a/tests/08_EXX/501_NO_GO_S1_HSE/STRU b/tests/08_EXX/01_NO_GO_S1_HSE/STRU similarity index 100% rename from tests/08_EXX/501_NO_GO_S1_HSE/STRU rename to tests/08_EXX/01_NO_GO_S1_HSE/STRU diff --git a/tests/08_EXX/501_NO_GO_S1_HSE/result.ref b/tests/08_EXX/01_NO_GO_S1_HSE/result.ref similarity index 100% rename from tests/08_EXX/501_NO_GO_S1_HSE/result.ref rename to tests/08_EXX/01_NO_GO_S1_HSE/result.ref diff --git a/tests/08_EXX/502_NO_GO_S2_HSE/INPUT b/tests/08_EXX/02_NO_GO_S2_HSE/INPUT similarity index 100% rename from tests/08_EXX/502_NO_GO_S2_HSE/INPUT rename to tests/08_EXX/02_NO_GO_S2_HSE/INPUT diff --git a/tests/08_EXX/502_NO_GO_S2_HSE/KPT b/tests/08_EXX/02_NO_GO_S2_HSE/KPT similarity index 100% rename from tests/08_EXX/502_NO_GO_S2_HSE/KPT rename to tests/08_EXX/02_NO_GO_S2_HSE/KPT diff --git a/tests/08_EXX/502_NO_GO_S2_HSE/README b/tests/08_EXX/02_NO_GO_S2_HSE/README similarity index 100% rename from tests/08_EXX/502_NO_GO_S2_HSE/README rename to tests/08_EXX/02_NO_GO_S2_HSE/README diff --git a/tests/08_EXX/502_NO_GO_S2_HSE/STRU b/tests/08_EXX/02_NO_GO_S2_HSE/STRU similarity index 100% rename from tests/08_EXX/502_NO_GO_S2_HSE/STRU rename to tests/08_EXX/02_NO_GO_S2_HSE/STRU diff --git a/tests/08_EXX/502_NO_GO_S2_HSE/result.ref b/tests/08_EXX/02_NO_GO_S2_HSE/result.ref similarity index 100% rename from tests/08_EXX/502_NO_GO_S2_HSE/result.ref rename to tests/08_EXX/02_NO_GO_S2_HSE/result.ref diff --git a/tests/08_EXX/503_NO_KP_S4_HSE/INPUT b/tests/08_EXX/03_NO_KP_S4_HSE/INPUT similarity index 100% rename from tests/08_EXX/503_NO_KP_S4_HSE/INPUT rename to tests/08_EXX/03_NO_KP_S4_HSE/INPUT diff --git a/tests/06_SDFT/186_PW_SDOS_10D10S/KPT b/tests/08_EXX/03_NO_KP_S4_HSE/KPT similarity index 100% rename from tests/06_SDFT/186_PW_SDOS_10D10S/KPT rename to tests/08_EXX/03_NO_KP_S4_HSE/KPT diff --git a/tests/08_EXX/503_NO_KP_S4_HSE/README b/tests/08_EXX/03_NO_KP_S4_HSE/README similarity index 100% rename from tests/08_EXX/503_NO_KP_S4_HSE/README rename to tests/08_EXX/03_NO_KP_S4_HSE/README diff --git a/tests/08_EXX/503_NO_KP_S4_HSE/STRU b/tests/08_EXX/03_NO_KP_S4_HSE/STRU similarity index 100% rename from tests/08_EXX/503_NO_KP_S4_HSE/STRU rename to tests/08_EXX/03_NO_KP_S4_HSE/STRU diff --git a/tests/08_EXX/503_NO_KP_S4_HSE/result.ref b/tests/08_EXX/03_NO_KP_S4_HSE/result.ref similarity index 100% rename from tests/08_EXX/503_NO_KP_S4_HSE/result.ref rename to tests/08_EXX/03_NO_KP_S4_HSE/result.ref diff --git a/tests/08_EXX/504_NO_GO_S1_HSE_loop0/INPUT b/tests/08_EXX/04_NO_GO_S1_HSE_loop0/INPUT similarity index 100% rename from tests/08_EXX/504_NO_GO_S1_HSE_loop0/INPUT rename to tests/08_EXX/04_NO_GO_S1_HSE_loop0/INPUT diff --git a/tests/08_EXX/504_NO_GO_S1_HSE_loop0/KPT b/tests/08_EXX/04_NO_GO_S1_HSE_loop0/KPT similarity index 100% rename from tests/08_EXX/504_NO_GO_S1_HSE_loop0/KPT rename to tests/08_EXX/04_NO_GO_S1_HSE_loop0/KPT diff --git a/tests/08_EXX/504_NO_GO_S1_HSE_loop0/README b/tests/08_EXX/04_NO_GO_S1_HSE_loop0/README similarity index 100% rename from tests/08_EXX/504_NO_GO_S1_HSE_loop0/README rename to tests/08_EXX/04_NO_GO_S1_HSE_loop0/README diff --git a/tests/08_EXX/504_NO_GO_S1_HSE_loop0/STRU b/tests/08_EXX/04_NO_GO_S1_HSE_loop0/STRU similarity index 100% rename from tests/08_EXX/504_NO_GO_S1_HSE_loop0/STRU rename to tests/08_EXX/04_NO_GO_S1_HSE_loop0/STRU diff --git a/tests/08_EXX/504_NO_GO_S1_HSE_loop0/result.ref b/tests/08_EXX/04_NO_GO_S1_HSE_loop0/result.ref similarity index 100% rename from tests/08_EXX/504_NO_GO_S1_HSE_loop0/result.ref rename to tests/08_EXX/04_NO_GO_S1_HSE_loop0/result.ref diff --git a/tests/08_EXX/505_NO_GO_RE_HSE/INPUT b/tests/08_EXX/05_NO_GO_RE_HSE/INPUT similarity index 100% rename from tests/08_EXX/505_NO_GO_RE_HSE/INPUT rename to tests/08_EXX/05_NO_GO_RE_HSE/INPUT diff --git a/tests/08_EXX/505_NO_GO_RE_HSE/KPT b/tests/08_EXX/05_NO_GO_RE_HSE/KPT similarity index 100% rename from tests/08_EXX/505_NO_GO_RE_HSE/KPT rename to tests/08_EXX/05_NO_GO_RE_HSE/KPT diff --git a/tests/08_EXX/505_NO_GO_RE_HSE/README b/tests/08_EXX/05_NO_GO_RE_HSE/README similarity index 100% rename from tests/08_EXX/505_NO_GO_RE_HSE/README rename to tests/08_EXX/05_NO_GO_RE_HSE/README diff --git a/tests/08_EXX/505_NO_GO_RE_HSE/STRU b/tests/08_EXX/05_NO_GO_RE_HSE/STRU similarity index 100% rename from tests/08_EXX/505_NO_GO_RE_HSE/STRU rename to tests/08_EXX/05_NO_GO_RE_HSE/STRU diff --git a/tests/08_EXX/505_NO_GO_RE_HSE/result.ref b/tests/08_EXX/05_NO_GO_RE_HSE/result.ref similarity index 100% rename from tests/08_EXX/505_NO_GO_RE_HSE/result.ref rename to tests/08_EXX/05_NO_GO_RE_HSE/result.ref diff --git a/tests/08_EXX/506_NO_KP_MD_HSE/INPUT b/tests/08_EXX/06_NO_KP_MD_HSE/INPUT similarity index 100% rename from tests/08_EXX/506_NO_KP_MD_HSE/INPUT rename to tests/08_EXX/06_NO_KP_MD_HSE/INPUT diff --git a/tests/08_EXX/506_NO_KP_MD_HSE/KPT b/tests/08_EXX/06_NO_KP_MD_HSE/KPT similarity index 100% rename from tests/08_EXX/506_NO_KP_MD_HSE/KPT rename to tests/08_EXX/06_NO_KP_MD_HSE/KPT diff --git a/tests/08_EXX/506_NO_KP_MD_HSE/README b/tests/08_EXX/06_NO_KP_MD_HSE/README similarity index 100% rename from tests/08_EXX/506_NO_KP_MD_HSE/README rename to tests/08_EXX/06_NO_KP_MD_HSE/README diff --git a/tests/08_EXX/506_NO_KP_MD_HSE/STRU b/tests/08_EXX/06_NO_KP_MD_HSE/STRU similarity index 100% rename from tests/08_EXX/506_NO_KP_MD_HSE/STRU rename to tests/08_EXX/06_NO_KP_MD_HSE/STRU diff --git a/tests/08_EXX/506_NO_KP_MD_HSE/result.ref b/tests/08_EXX/06_NO_KP_MD_HSE/result.ref similarity index 100% rename from tests/08_EXX/506_NO_KP_MD_HSE/result.ref rename to tests/08_EXX/06_NO_KP_MD_HSE/result.ref diff --git a/tests/08_EXX/507_NO_KP_CR_HSE/INPUT b/tests/08_EXX/07_NO_KP_CR_HSE/INPUT similarity index 100% rename from tests/08_EXX/507_NO_KP_CR_HSE/INPUT rename to tests/08_EXX/07_NO_KP_CR_HSE/INPUT diff --git a/tests/08_EXX/503_NO_KP_S4_HSE/KPT b/tests/08_EXX/07_NO_KP_CR_HSE/KPT similarity index 100% rename from tests/08_EXX/503_NO_KP_S4_HSE/KPT rename to tests/08_EXX/07_NO_KP_CR_HSE/KPT diff --git a/tests/08_EXX/507_NO_KP_CR_HSE/README b/tests/08_EXX/07_NO_KP_CR_HSE/README similarity index 100% rename from tests/08_EXX/507_NO_KP_CR_HSE/README rename to tests/08_EXX/07_NO_KP_CR_HSE/README diff --git a/tests/08_EXX/507_NO_KP_CR_HSE/STRU b/tests/08_EXX/07_NO_KP_CR_HSE/STRU similarity index 100% rename from tests/08_EXX/507_NO_KP_CR_HSE/STRU rename to tests/08_EXX/07_NO_KP_CR_HSE/STRU diff --git a/tests/08_EXX/507_NO_KP_CR_HSE/result.ref b/tests/08_EXX/07_NO_KP_CR_HSE/result.ref similarity index 100% rename from tests/08_EXX/507_NO_KP_CR_HSE/result.ref rename to tests/08_EXX/07_NO_KP_CR_HSE/result.ref diff --git a/tests/08_EXX/507_NO_KP_CR_HSE/threshold b/tests/08_EXX/07_NO_KP_CR_HSE/threshold similarity index 100% rename from tests/08_EXX/507_NO_KP_CR_HSE/threshold rename to tests/08_EXX/07_NO_KP_CR_HSE/threshold diff --git a/tests/08_EXX/508_NO_KP_HSE_symm/INPUT b/tests/08_EXX/08_NO_KP_HSE_symm/INPUT similarity index 100% rename from tests/08_EXX/508_NO_KP_HSE_symm/INPUT rename to tests/08_EXX/08_NO_KP_HSE_symm/INPUT diff --git a/tests/06_SDFT/184_PW_KPAR_SDFT_ALL/KPT b/tests/08_EXX/08_NO_KP_HSE_symm/KPT similarity index 100% rename from tests/06_SDFT/184_PW_KPAR_SDFT_ALL/KPT rename to tests/08_EXX/08_NO_KP_HSE_symm/KPT diff --git a/tests/08_EXX/508_NO_KP_HSE_symm/README b/tests/08_EXX/08_NO_KP_HSE_symm/README similarity index 100% rename from tests/08_EXX/508_NO_KP_HSE_symm/README rename to tests/08_EXX/08_NO_KP_HSE_symm/README diff --git a/tests/08_EXX/508_NO_KP_HSE_symm/STRU b/tests/08_EXX/08_NO_KP_HSE_symm/STRU similarity index 100% rename from tests/08_EXX/508_NO_KP_HSE_symm/STRU rename to tests/08_EXX/08_NO_KP_HSE_symm/STRU diff --git a/tests/08_EXX/508_NO_KP_HSE_symm/result.ref b/tests/08_EXX/08_NO_KP_HSE_symm/result.ref similarity index 100% rename from tests/08_EXX/508_NO_KP_HSE_symm/result.ref rename to tests/08_EXX/08_NO_KP_HSE_symm/result.ref diff --git a/tests/08_EXX/508_NO_KP_HSE_symm/threshold b/tests/08_EXX/08_NO_KP_HSE_symm/threshold similarity index 100% rename from tests/08_EXX/508_NO_KP_HSE_symm/threshold rename to tests/08_EXX/08_NO_KP_HSE_symm/threshold diff --git a/tests/08_EXX/509_NO_KP_HSE_comp/INPUT b/tests/08_EXX/09_NO_KP_HSE_comp/INPUT similarity index 100% rename from tests/08_EXX/509_NO_KP_HSE_comp/INPUT rename to tests/08_EXX/09_NO_KP_HSE_comp/INPUT diff --git a/tests/08_EXX/509_NO_KP_HSE_comp/KPT b/tests/08_EXX/09_NO_KP_HSE_comp/KPT similarity index 100% rename from tests/08_EXX/509_NO_KP_HSE_comp/KPT rename to tests/08_EXX/09_NO_KP_HSE_comp/KPT diff --git a/tests/08_EXX/509_NO_KP_HSE_comp/README b/tests/08_EXX/09_NO_KP_HSE_comp/README similarity index 100% rename from tests/08_EXX/509_NO_KP_HSE_comp/README rename to tests/08_EXX/09_NO_KP_HSE_comp/README diff --git a/tests/08_EXX/509_NO_KP_HSE_comp/STRU b/tests/08_EXX/09_NO_KP_HSE_comp/STRU similarity index 100% rename from tests/08_EXX/509_NO_KP_HSE_comp/STRU rename to tests/08_EXX/09_NO_KP_HSE_comp/STRU diff --git a/tests/08_EXX/509_NO_KP_HSE_comp/result.ref b/tests/08_EXX/09_NO_KP_HSE_comp/result.ref similarity index 100% rename from tests/08_EXX/509_NO_KP_HSE_comp/result.ref rename to tests/08_EXX/09_NO_KP_HSE_comp/result.ref diff --git a/tests/08_EXX/510_NO_KP_HF/INPUT b/tests/08_EXX/10_NO_KP_HF/INPUT similarity index 100% rename from tests/08_EXX/510_NO_KP_HF/INPUT rename to tests/08_EXX/10_NO_KP_HF/INPUT diff --git a/tests/08_EXX/510_NO_KP_HF/KPT b/tests/08_EXX/10_NO_KP_HF/KPT similarity index 100% rename from tests/08_EXX/510_NO_KP_HF/KPT rename to tests/08_EXX/10_NO_KP_HF/KPT diff --git a/tests/08_EXX/510_NO_KP_HF/README b/tests/08_EXX/10_NO_KP_HF/README similarity index 100% rename from tests/08_EXX/510_NO_KP_HF/README rename to tests/08_EXX/10_NO_KP_HF/README diff --git a/tests/08_EXX/510_NO_KP_HF/STRU b/tests/08_EXX/10_NO_KP_HF/STRU similarity index 100% rename from tests/08_EXX/510_NO_KP_HF/STRU rename to tests/08_EXX/10_NO_KP_HF/STRU diff --git a/tests/08_EXX/510_NO_KP_HF/result.ref b/tests/08_EXX/10_NO_KP_HF/result.ref similarity index 100% rename from tests/08_EXX/510_NO_KP_HF/result.ref rename to tests/08_EXX/10_NO_KP_HF/result.ref diff --git a/tests/08_EXX/511_NO_KP_PBE0/INPUT b/tests/08_EXX/11_NO_KP_PBE0/INPUT similarity index 100% rename from tests/08_EXX/511_NO_KP_PBE0/INPUT rename to tests/08_EXX/11_NO_KP_PBE0/INPUT diff --git a/tests/08_EXX/511_NO_KP_PBE0/KPT b/tests/08_EXX/11_NO_KP_PBE0/KPT similarity index 100% rename from tests/08_EXX/511_NO_KP_PBE0/KPT rename to tests/08_EXX/11_NO_KP_PBE0/KPT diff --git a/tests/08_EXX/511_NO_KP_PBE0/README b/tests/08_EXX/11_NO_KP_PBE0/README similarity index 100% rename from tests/08_EXX/511_NO_KP_PBE0/README rename to tests/08_EXX/11_NO_KP_PBE0/README diff --git a/tests/08_EXX/511_NO_KP_PBE0/STRU b/tests/08_EXX/11_NO_KP_PBE0/STRU similarity index 100% rename from tests/08_EXX/511_NO_KP_PBE0/STRU rename to tests/08_EXX/11_NO_KP_PBE0/STRU diff --git a/tests/08_EXX/511_NO_KP_PBE0/result.ref b/tests/08_EXX/11_NO_KP_PBE0/result.ref similarity index 100% rename from tests/08_EXX/511_NO_KP_PBE0/result.ref rename to tests/08_EXX/11_NO_KP_PBE0/result.ref diff --git a/tests/08_EXX/508_NO_KP_HSE_symm/KPT b/tests/08_EXX/508_NO_KP_HSE_symm/KPT deleted file mode 100644 index f5f7f4ec34..0000000000 --- a/tests/08_EXX/508_NO_KP_HSE_symm/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 2 2 0 0 0 diff --git a/tests/08_EXX/551_NO_GO_LR/INPUT b/tests/08_EXX/51_NO_GO_LR/INPUT similarity index 100% rename from tests/08_EXX/551_NO_GO_LR/INPUT rename to tests/08_EXX/51_NO_GO_LR/INPUT diff --git a/tests/08_EXX/551_NO_GO_LR/README b/tests/08_EXX/51_NO_GO_LR/README similarity index 100% rename from tests/08_EXX/551_NO_GO_LR/README rename to tests/08_EXX/51_NO_GO_LR/README diff --git a/tests/08_EXX/551_NO_GO_LR/STRU b/tests/08_EXX/51_NO_GO_LR/STRU similarity index 100% rename from tests/08_EXX/551_NO_GO_LR/STRU rename to tests/08_EXX/51_NO_GO_LR/STRU diff --git a/tests/08_EXX/551_NO_GO_LR/result.ref b/tests/08_EXX/51_NO_GO_LR/result.ref similarity index 100% rename from tests/08_EXX/551_NO_GO_LR/result.ref rename to tests/08_EXX/51_NO_GO_LR/result.ref diff --git a/tests/08_EXX/552_NO_GO_LR_PBE/INPUT b/tests/08_EXX/52_NO_GO_LR_PBE/INPUT similarity index 100% rename from tests/08_EXX/552_NO_GO_LR_PBE/INPUT rename to tests/08_EXX/52_NO_GO_LR_PBE/INPUT diff --git a/tests/08_EXX/552_NO_GO_LR_PBE/README b/tests/08_EXX/52_NO_GO_LR_PBE/README similarity index 100% rename from tests/08_EXX/552_NO_GO_LR_PBE/README rename to tests/08_EXX/52_NO_GO_LR_PBE/README diff --git a/tests/08_EXX/552_NO_GO_LR_PBE/STRU b/tests/08_EXX/52_NO_GO_LR_PBE/STRU similarity index 100% rename from tests/08_EXX/552_NO_GO_LR_PBE/STRU rename to tests/08_EXX/52_NO_GO_LR_PBE/STRU diff --git a/tests/08_EXX/552_NO_GO_LR_PBE/result.ref b/tests/08_EXX/52_NO_GO_LR_PBE/result.ref similarity index 100% rename from tests/08_EXX/552_NO_GO_LR_PBE/result.ref rename to tests/08_EXX/52_NO_GO_LR_PBE/result.ref diff --git a/tests/08_EXX/553_NO_GO_LR_HF/INPUT b/tests/08_EXX/53_NO_GO_LR_HF/INPUT similarity index 100% rename from tests/08_EXX/553_NO_GO_LR_HF/INPUT rename to tests/08_EXX/53_NO_GO_LR_HF/INPUT diff --git a/tests/08_EXX/553_NO_GO_LR_HF/README b/tests/08_EXX/53_NO_GO_LR_HF/README similarity index 100% rename from tests/08_EXX/553_NO_GO_LR_HF/README rename to tests/08_EXX/53_NO_GO_LR_HF/README diff --git a/tests/08_EXX/553_NO_GO_LR_HF/STRU b/tests/08_EXX/53_NO_GO_LR_HF/STRU similarity index 100% rename from tests/08_EXX/553_NO_GO_LR_HF/STRU rename to tests/08_EXX/53_NO_GO_LR_HF/STRU diff --git a/tests/08_EXX/553_NO_GO_LR_HF/result.ref b/tests/08_EXX/53_NO_GO_LR_HF/result.ref similarity index 100% rename from tests/08_EXX/553_NO_GO_LR_HF/result.ref rename to tests/08_EXX/53_NO_GO_LR_HF/result.ref diff --git a/tests/08_EXX/554_NO_GO_ULR_HF/INPUT b/tests/08_EXX/54_NO_GO_ULR_HF/INPUT similarity index 100% rename from tests/08_EXX/554_NO_GO_ULR_HF/INPUT rename to tests/08_EXX/54_NO_GO_ULR_HF/INPUT diff --git a/tests/08_EXX/554_NO_GO_ULR_HF/README b/tests/08_EXX/54_NO_GO_ULR_HF/README similarity index 100% rename from tests/08_EXX/554_NO_GO_ULR_HF/README rename to tests/08_EXX/54_NO_GO_ULR_HF/README diff --git a/tests/08_EXX/554_NO_GO_ULR_HF/STRU b/tests/08_EXX/54_NO_GO_ULR_HF/STRU similarity index 100% rename from tests/08_EXX/554_NO_GO_ULR_HF/STRU rename to tests/08_EXX/54_NO_GO_ULR_HF/STRU diff --git a/tests/08_EXX/554_NO_GO_ULR_HF/result.ref b/tests/08_EXX/54_NO_GO_ULR_HF/result.ref similarity index 100% rename from tests/08_EXX/554_NO_GO_ULR_HF/result.ref rename to tests/08_EXX/54_NO_GO_ULR_HF/result.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/KPT b/tests/08_EXX/556_NO_KP_OXC/KPT deleted file mode 100644 index e769af7638..0000000000 --- a/tests/08_EXX/556_NO_KP_OXC/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -2 1 1 0 0 0 diff --git a/tests/08_EXX/555_NO_KP_LR/INPUT b/tests/08_EXX/55_NO_KP_LR/INPUT similarity index 100% rename from tests/08_EXX/555_NO_KP_LR/INPUT rename to tests/08_EXX/55_NO_KP_LR/INPUT diff --git a/tests/08_EXX/555_NO_KP_LR/KPT b/tests/08_EXX/55_NO_KP_LR/KPT similarity index 100% rename from tests/08_EXX/555_NO_KP_LR/KPT rename to tests/08_EXX/55_NO_KP_LR/KPT diff --git a/tests/08_EXX/555_NO_KP_LR/README b/tests/08_EXX/55_NO_KP_LR/README similarity index 100% rename from tests/08_EXX/555_NO_KP_LR/README rename to tests/08_EXX/55_NO_KP_LR/README diff --git a/tests/08_EXX/555_NO_KP_LR/STRU b/tests/08_EXX/55_NO_KP_LR/STRU similarity index 100% rename from tests/08_EXX/555_NO_KP_LR/STRU rename to tests/08_EXX/55_NO_KP_LR/STRU diff --git a/tests/08_EXX/555_NO_KP_LR/result.ref b/tests/08_EXX/55_NO_KP_LR/result.ref similarity index 100% rename from tests/08_EXX/555_NO_KP_LR/result.ref rename to tests/08_EXX/55_NO_KP_LR/result.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/INPUT b/tests/08_EXX/56_NO_KP_OXC/INPUT similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/INPUT rename to tests/08_EXX/56_NO_KP_OXC/INPUT diff --git a/tests/08_EXX/507_NO_KP_CR_HSE/KPT b/tests/08_EXX/56_NO_KP_OXC/KPT similarity index 100% rename from tests/08_EXX/507_NO_KP_CR_HSE/KPT rename to tests/08_EXX/56_NO_KP_OXC/KPT diff --git a/tests/08_EXX/556_NO_KP_OXC/README b/tests/08_EXX/56_NO_KP_OXC/README similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/README rename to tests/08_EXX/56_NO_KP_OXC/README diff --git a/tests/08_EXX/556_NO_KP_OXC/STRU b/tests/08_EXX/56_NO_KP_OXC/STRU similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/STRU rename to tests/08_EXX/56_NO_KP_OXC/STRU diff --git a/tests/08_EXX/556_NO_KP_OXC/k-1-Vxc.ref b/tests/08_EXX/56_NO_KP_OXC/k-1-Vxc.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/k-1-Vxc.ref rename to tests/08_EXX/56_NO_KP_OXC/k-1-Vxc.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/kinetic_out.ref b/tests/08_EXX/56_NO_KP_OXC/kinetic_out.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/kinetic_out.ref rename to tests/08_EXX/56_NO_KP_OXC/kinetic_out.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/result.ref b/tests/08_EXX/56_NO_KP_OXC/result.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/result.ref rename to tests/08_EXX/56_NO_KP_OXC/result.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/vhartree_out.ref b/tests/08_EXX/56_NO_KP_OXC/vhartree_out.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/vhartree_out.ref rename to tests/08_EXX/56_NO_KP_OXC/vhartree_out.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/vpp_local_out.ref b/tests/08_EXX/56_NO_KP_OXC/vpp_local_out.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/vpp_local_out.ref rename to tests/08_EXX/56_NO_KP_OXC/vpp_local_out.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref b/tests/08_EXX/56_NO_KP_OXC/vpp_nonlocal_out.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/vpp_nonlocal_out.ref rename to tests/08_EXX/56_NO_KP_OXC/vpp_nonlocal_out.ref diff --git a/tests/08_EXX/556_NO_KP_OXC/vxc_out.ref b/tests/08_EXX/56_NO_KP_OXC/vxc_out.ref similarity index 100% rename from tests/08_EXX/556_NO_KP_OXC/vxc_out.ref rename to tests/08_EXX/56_NO_KP_OXC/vxc_out.ref diff --git a/tests/08_EXX/CASES_CPU.txt b/tests/08_EXX/CASES_CPU.txt index a485082dfa..bff2e50096 100644 --- a/tests/08_EXX/CASES_CPU.txt +++ b/tests/08_EXX/CASES_CPU.txt @@ -1,17 +1,17 @@ -501_NO_GO_S1_HSE -502_NO_GO_S2_HSE -503_NO_KP_S4_HSE -504_NO_GO_S1_HSE_loop0 -505_NO_GO_RE_HSE -506_NO_KP_MD_HSE -507_NO_KP_CR_HSE -508_NO_KP_HSE_symm -509_NO_KP_HSE_comp -510_NO_KP_HF -511_NO_KP_PBE0 -551_NO_GO_LR -552_NO_GO_LR_PBE -553_NO_GO_LR_HF -554_NO_GO_ULR_HF -555_NO_KP_LR -556_NO_KP_OXC +01_NO_GO_S1_HSE +02_NO_GO_S2_HSE +03_NO_KP_S4_HSE +04_NO_GO_S1_HSE_loop0 +05_NO_GO_RE_HSE +06_NO_KP_MD_HSE +07_NO_KP_CR_HSE +08_NO_KP_HSE_symm +09_NO_KP_HSE_comp +10_NO_KP_HF +11_NO_KP_PBE0 +51_NO_GO_LR +52_NO_GO_LR_PBE +53_NO_GO_LR_HF +54_NO_GO_ULR_HF +55_NO_KP_LR +56_NO_KP_OXC diff --git a/tests/README b/tests/README new file mode 100644 index 0000000000..343aefaae9 --- /dev/null +++ b/tests/README @@ -0,0 +1,128 @@ +-------------------------------------- + Purposes for this test directory is: +-------------------------------------- +1, cover most features of ABACUS +2, autotest script to check if the version is correct. + (reference result calculated by one core and saved in result.ref) + (user can change NUMBEROFPROCESS value in integrate/general_info to test by multi cores) + +-------------------------------------- + Folders in this directory +-------------------------------------- +01_PW: KSDFT calculations in PW basis with multple k-point setting. +02_NAO_Gamma: KSDFT calculations in NAO basis with gamma-only k-point setting. +03_NAO_multik: KSDFT calculations in NAO basis with multiple k-point setting. +04_LJ_DP: Lennard-Jones potentials and Deep Potentials. +05_rtTDDFT: Real-time TDDFT tests. +06_SDFT: Stochastic DFT tests. +07_OFDFT: Orbital-free DFT tests. +08_EXX: Hybrid functional and LR-TDDFT tests. +09_DeePKS: DeePKS tests. +10_others: Other tests such as LCAO in pw. +11_PW_GPU: KSDFT calculations in PW basis with multple k-point setting using GPU. +12_NAO_Gamma_GPU: KSDFT calculations in NAO basis with gamma-only k-point setting using GPU. +13_NAO_multik_GPU: KSDFT calculations in NAO basis with multiple k-point setting using GPU. +15_rtTDDFT_GPU: Real-time TDDFT tests using LCAO basis running on GPU. +16_SDFT_GPU: Integrate tests for stochastic DFT running on GPU. +CMakeLists.txt: Cmake file for this directory. +integrate: Store acripts for integrte tests. +libxc: Examples related to LibXC, will be refactored soon. +performance: Examples related to performance of ABACUS, will be refactored soon. +PP_ORB: Collection of all the used pseudopotentials and numerical atomic orbitals. +README: This file + + +-------------------------------------- + How to run tests +-------------------------------------- + +1. Modify the file '/integrate/general_info' and set appropriate parameters. +2. Set the appropriate 'abacus' in the Autotst.sh. +3. Enter each integrate test directory, try this script for autotests +../integrate/Autotest.sh +4. if you want to focus on No.xxx example, such as 101_PW_OU: +cd 101_PW_OU and then type +./../integrate/Single.sh $parameter +# you can choose $parameter among "" (empty), debug or ref +# 'ref': generate result.ref file (the answer you need) + + +-------------------------------------- + Some comman names appear in the tests +-------------------------------------- +_PW plain wave bases +_NO numerical atoms orbitals bases +_NP expand numerical atoms orbitals in plane-wave basis + +_OU old upf pseudopotential file +_15 SG15 pseudopotential file +_VW vwr pseudopotential file +_DJ DOJO pseudopotential file + +_FD smearing methodL Fermi-dirac +_FX smearing method: Fixed occupations +_M2 smearing method: mp2 +_MP smearing method: Methfessel-Paxton (MP) +_MV smearing method: Marzari-Vanderbilt +_SG smearing method: Gaussian + +_SY turn on symmetry +_CG cg diagonalization method +_DA david diagonalization method + +_S1 one spin channel +_S2 two spin channels +_S4 four spin channels + +_GE genelpa diagonalization method +_SC scalapack diagonalization method + +_RE relax calculation +_CR cell-relax calculation +_CF calculate and output force +_CS calculate and output stress +_MD molecular dynamics +_TD real-time TDDFT +_LR linear response TDDFT + +_OH output Halmitonian matrix +_OB output bands file +_OD output DOS file +_OW output wave functions +_OC output charge density +_OK output kinetic energy density + +_GO gamma_only method +_KP all K-Points method + +_FM ferromagnetic nspin=2 +_AF anti-ferromagnetic nspin=2 anti initial magnetism + +_PU DFT plus U +_BS BSSE + +_PL mixing_type plain mixing +_KK mixing_type kerker mixing +_PU mixing_type pulay mixing +_PK mixing_type pulay-kerker mixing +_BD mixing_type broyden mixing + +_SO spin orbit coupling (SOC) + +_XX EXX +_VD VDW (both d2 or d3) + +_MG move ions method: cg +_MF move ions method: FIRE +_MB move ions method: bfgs +_MT move ions method: bfgs_traj + +_1O first-order charge extrapolation +_2O second-order charge extrapolation + +Orbital free DFT properties + +_OF orbital free density functional theory (OFDFT) +_OP optimization method used in OFDFT +_KE kinetic energy functional used in OFDFT +_CO convergence check