diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index a524290c37..6136ca4c1f 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -608,7 +608,7 @@ These variables are used to control general system parameters. - **Description**: This variable is used for both plane wave set and localized orbitals set. It indicates the type of starting density. - atomic: the density is starting from the summation of the atomic density of single atoms. - - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. Besides, when you do `nspin=1` calculation, you only need the density file SPIN1_CHG.cube. However, if you do `nspin=2` calculation, you also need the density file SPIN2_CHG.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file. + - file: the density will be read in from a binary file `charge-density.dat` first. If it does not exist, the charge density will be read in from cube files. Besides, when you do `nspin=1` calculation, you only need the density file chgs1.cube. However, if you do `nspin=2` calculation, you also need the density file chgs2.cube. The density file should be output with these names if you set out_chg = 1 in INPUT file. - wfc: the density will be calculated by wavefunctions and occupations. Wavefunctions are read in from binary files `wf*.dat` (see [out_wfc_pw](#out_wfc_pw)) while occupations are read in from file `istate.info`. - auto: Abacus first attempts to read the density from a file; if not found, it defaults to using atomic density. - **Default**: atomic @@ -742,7 +742,7 @@ These variables are used to control parameters related to input files. ### read_file_dir - **Type**: String -- **Description**: Indicates the location of files, such as electron density (`SPIN1_CHG.cube`), required as a starting point. +- **Description**: Location of files, such as the electron density (`chgs1.cube`), required as a starting point. - Example: './' implies the files to be read are located in the working directory. - **Default**: OUT.$suffix @@ -1602,13 +1602,14 @@ These variables are used to control the output of properties. - **Description**: The first integer controls whether to output the charge density on real space grids: - 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as: - - nspin = 1: SPIN1_CHG.cube; - - nspin = 2: SPIN1_CHG.cube, and SPIN2_CHG.cube; - - nspin = 4: SPIN1_CHG.cube, SPIN2_CHG.cube, SPIN3_CHG.cube, and SPIN4_CHG.cube. - - 2: On top of 1, also output the initial charge density. The files are named as: - - nspin = 1: SPIN1_CHG_INI.cube - - nspin = 2: SPIN1_CHG_INI.cube, and SPIN2_CHG_INI.cube; - - nspin = 4: SPIN1_CHG_INI.cube, SPIN2_CHG_INI.cube, SPIN3_CHG_INI.cube, and SPIN4_CHG_INI.cube. + - nspin = 1: `chgs1.cube`; + - nspin = 2: `chgs1.cube`, and `chgs2.cube`; + - nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`; + Note that by using the Meta-GGA functional, additional files containing the kinetic energy density will be output with the following names: + - nspin = 1: `taus1.cube`; + - nspin = 2: `taus1.cube`, and `taus2.cube`; + - nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`; + - 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc. - -1: disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems. The second integer controls the precision of the charge density output, if not given, will use `3` as default. For purpose restarting from this file and other high-precision involved calculation, recommend to use `10`. @@ -1616,10 +1617,11 @@ These variables are used to control the output of properties. --- The circle order of the charge density on real space grids is: x is the outer loop, then y and finally z (z is moving fastest). - 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 will be output in the folder `OUT.${suffix}` too, which can be read in NSCF calculation. + In EXX(exact exchange) calculations, (i.e. *[dft_fuctional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*), the Hexx(R) files will be output in the folder `OUT.${suffix}` too, which can be read in NSCF calculation. - In molecular dynamics calculations, the output frequency is controlled by [out_interval](#out_interval). + In molecular dynamics simulations, the output frequency is controlled by [out_interval](#out_interval). - **Default**: 0 3 +- **NOTE**: In the 3.10-LTS version, the file names are SPIN1_CHG.cube and SPIN1_CHG_INI.cube, etc. ### out_pot @@ -1638,6 +1640,7 @@ These variables are used to control the output of properties. In molecular dynamics calculations, the output frequency is controlled by [out_interval](#out_interval). - **Default**: 0 +- **NOTE**: In the 3.10-LTS version, the file names are SPIN1_POT.cube and SPIN1_POT_INI.cube, etc. ### out_dm @@ -1651,6 +1654,7 @@ These variables are used to control the output of properties. - nspin = 1: `dms1k1_nao.csr`, `dms1k2_nao.csr`, ...; - nspin = 2: `dms1k1_nao.csr`... and `dms2k1_nao.csr`... for the two spin channels. - **Default**: False +- **NOTE**: In the 3.10-LTS version, the file names are SPIN1_DM and SPIN2_DM, etc. ### out_dm1 @@ -1660,6 +1664,7 @@ These variables are used to control the output of properties. - nspin = 1: `dmrs1_nao.csr`; - nspin = 2: `dmrs1_nao.csr` and `dmrs2_nao.csr` for the two spin channels. - **Default**: False +- **NOTE**: In the 3.10-LTS version, the file names are data-DMR-sparse_SPIN0.csr and data-DMR-sparse_SPIN1.csr, etc. ### out_wfc_pw @@ -1672,6 +1677,7 @@ These variables are used to control the output of properties. - 2: (binary format) - non-gamma-only: `wfs1k1_pw.dat` or `wfs1k2_pw.dat`, .... - **Default**: 0 +- **NOTE**: In the 3.10-LTS version, the file names are OUT.${suffix}/WAVEFUNC${K}.dat, etc. ### out_wfc_lcao @@ -1689,7 +1695,8 @@ These variables are used to control the output of properties. The corresponding sequence of the orbitals can be seen in [Basis Set](../pp_orb.md#basis-set). Also controled by [out_interval](#out_interval) and [out_app_flag](#out_app_flag). -- **Default**: Flase +- **Default**: False +- **NOTE**: In the 3.10-LTS version, the file names are WFC_NAO_GAMMA1_ION1.txt and WFC_NAO_K1_ION1.txt, etc. ### out_dos diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp index c6942279d0..cb73ad5a86 100644 --- a/source/module_elecstate/module_charge/charge_init.cpp +++ b/source/module_elecstate/module_charge/charge_init.cpp @@ -28,8 +28,12 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, { ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "init_chg", PARAM.inp.init_chg); + const int nspin = PARAM.inp.nspin; + assert(nspin>0); + std::cout << " START CHARGE : " << PARAM.inp.init_chg << std::endl; - //here we need to set the omega for the charge density + + // we need to set the omega for the charge density set_omega(&ucell.omega); this->pgrid = &pgrid; @@ -46,17 +50,17 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, if (ModuleIO::read_rhog(binary.str(), rhopw, rhog)) { GlobalV::ofs_running << " Read electron density from file: " << binary.str() << std::endl; - for (int is = 0; is < PARAM.inp.nspin; ++is) + for (int is = 0; is < nspin; ++is) { rhopw->recip2real(rhog[is], rho[is]); } } else { - for (int is = 0; is < PARAM.inp.nspin; ++is) + for (int is = 0; is < nspin; ++is) { std::stringstream ssc; - ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube"; + ssc << PARAM.globalv.global_readin_dir << "chgs" << is + 1 << ".cube"; if (ModuleIO::read_vdata_palgrid(pgrid, (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_BPGROUP : GlobalV::MY_RANK), GlobalV::ofs_running, @@ -103,7 +107,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, { const std::string warn_msg = " WARNING: \"init_chg\" is enabled but ABACUS failed to read\n charge density from file.\n" - " Please check if there is SPINX_CHG.cube (X=1,...) or\n {suffix}-CHARGE-DENSITY.restart in the " + " Please check if there is chgsx.cube (x=1,2,etc.) or\n {suffix}-CHARGE-DENSITY.restart in the " "directory.\n"; std::cout << warn_msg; if (PARAM.inp.init_chg == "file") @@ -121,9 +125,9 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, { GlobalV::ofs_running << " try to read kinetic energy density from file" << std::endl; // try to read charge from binary file first, which is the same as QE - std::vector> kin_g_space(PARAM.inp.nspin * this->ngmc, {0.0, 0.0}); + std::vector> kin_g_space(nspin * this->ngmc, {0.0, 0.0}); std::vector*> kin_g; - for (int is = 0; is < PARAM.inp.nspin; is++) + for (int is = 0; is < nspin; is++) { kin_g.push_back(kin_g_space.data() + is * this->ngmc); } @@ -133,14 +137,14 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, if (ModuleIO::read_rhog(binary.str(), rhopw, kin_g.data())) { GlobalV::ofs_running << " Read in the kinetic energy density: " << binary.str() << std::endl; - for (int is = 0; is < PARAM.inp.nspin; ++is) + for (int is = 0; is < nspin; ++is) { rhopw->recip2real(kin_g[is], this->kin_r[is]); } } else { - for (int is = 0; is < PARAM.inp.nspin; is++) + for (int is = 0; is < nspin; is++) { std::stringstream ssc; ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_TAU.cube"; @@ -175,16 +179,16 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, } } - if (PARAM.inp.init_chg == "atomic" || read_error) // mohan add 2007-10-17 + if (PARAM.inp.init_chg == "atomic" || read_error) { if (read_error) { std::cout << " Charge::init_rho: use atomic initialization instead." << std::endl; } - this->atomic_rho(PARAM.inp.nspin, ucell.omega, rho, strucFac, ucell); + this->atomic_rho(nspin, ucell.omega, rho, strucFac, ucell); } - // wenfei 2021-7-29 : initial tau = 3/5 rho^2/3, Thomas-Fermi + // initial tau = 3/5 rho^2/3, Thomas-Fermi if (XC_Functional::get_ked_flag()) { if (PARAM.inp.init_chg == "atomic" || read_kin_error) @@ -194,11 +198,11 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, std::cout << " Charge::init_rho: init kinetic energy density from rho." << std::endl; } const double fact = (3.0 / 5.0) * pow(3.0 * ModuleBase::PI * ModuleBase::PI, 2.0 / 3.0); - for (int is = 0; is < PARAM.inp.nspin; ++is) + for (int is = 0; is < nspin; ++is) { for (int ir = 0; ir < this->rhopw->nrxx; ++ir) { - kin_r[is][ir] = fact * pow(std::abs(rho[is][ir]) * PARAM.inp.nspin, 5.0 / 3.0) / PARAM.inp.nspin; + kin_r[is][ir] = fact * pow(std::abs(rho[is][ir]) * nspin, 5.0 / 3.0) / nspin; } } } @@ -207,7 +211,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, // Peize Lin add 2020.04.04 if (GlobalC::restart.info_load.load_charge && !GlobalC::restart.info_load.load_charge_finish) { - for (int is = 0; is < PARAM.inp.nspin; ++is) + for (int is = 0; is < nspin; ++is) { try { @@ -217,7 +221,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, { // try to load from the output of `out_chg` std::stringstream ssc; - ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube"; + ssc << PARAM.globalv.global_readin_dir << "chgs" << is + 1 << ".cube"; if (ModuleIO::read_vdata_palgrid(pgrid, (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_BPGROUP : GlobalV::MY_RANK), GlobalV::ofs_running, @@ -225,12 +229,13 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, this->rho[is], ucell.nat)) { - GlobalV::ofs_running << " Read in the electron density: " << ssc.str() << std::endl; + GlobalV::ofs_running << " Read in electron density: " << ssc.str() << std::endl; } } } GlobalC::restart.info_load.load_charge_finish = true; } + #ifdef __MPI this->init_chgmpi(); #endif @@ -248,7 +253,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, PARAM.globalv.global_readin_dir, GlobalV::KPAR, GlobalV::MY_POOL, GlobalV::MY_RANK, GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, - PARAM.inp.nbands, PARAM.inp.nspin, PARAM.globalv.npol, + PARAM.inp.nbands, nspin, PARAM.globalv.npol, kv->get_nkstot(),kv->ik2iktot,kv->isk,GlobalV::ofs_running); } } diff --git a/source/module_elecstate/test/support/SPIN1_CHG.cube b/source/module_elecstate/test/support/chgs1.cube similarity index 100% rename from source/module_elecstate/test/support/SPIN1_CHG.cube rename to source/module_elecstate/test/support/chgs1.cube diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp index 95d0d11081..f32a389158 100644 --- a/source/module_esolver/esolver_fp.cpp +++ b/source/module_esolver/esolver_fp.cpp @@ -165,7 +165,7 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_eso for (int is = 0; is < PARAM.inp.nspin; is++) { this->pw_rhod->real2recip(this->chr.rho_save[is], this->chr.rhog_save[is]); - std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_CHG.cube"; + std::string fn =PARAM.globalv.global_out_dir + "/chgs" + std::to_string(is + 1) + ".cube"; ModuleIO::write_vdata_palgrid(Pgrid, this->chr.rho_save[is], is, @@ -176,9 +176,10 @@ void ESolver_FP::after_scf(UnitCell& ucell, const int istep, const bool conv_eso &(ucell), PARAM.inp.out_chg[1], 1); + if (XC_Functional::get_ked_flag()) { - fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_TAU.cube"; + fn =PARAM.globalv.global_out_dir + "/taus" + std::to_string(is + 1) + ".cube"; ModuleIO::write_vdata_palgrid(Pgrid, this->chr.kin_r_save[is], is, @@ -339,7 +340,7 @@ void ESolver_FP::before_scf(UnitCell& ucell, const int istep) for (int is = 0; is < PARAM.inp.nspin; is++) { std::stringstream ss; - ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube"; + ss << PARAM.globalv.global_out_dir << "/chgs" << is + 1 << "_ini.cube"; ModuleIO::write_vdata_palgrid(this->Pgrid, this->chr.rho[is], is, diff --git a/source/module_io/test_serial/rho_io_test.cpp b/source/module_io/test_serial/rho_io_test.cpp index 086275c480..339da2ae3f 100644 --- a/source/module_io/test_serial/rho_io_test.cpp +++ b/source/module_io/test_serial/rho_io_test.cpp @@ -91,7 +91,7 @@ class RhoIOTest : public ::testing::Test TEST_F(RhoIOTest, Read) { int is = 0; - std::string fn = "./support/SPIN1_CHG.cube"; + std::string fn = "./support/chgs1.cube"; int nx = 36; int ny = 36; int nz = 36; @@ -117,9 +117,9 @@ TEST_F(RhoIOTest, Write) ucell->atoms[0].tau[1] = ModuleBase::Vector3(-0.75, 0.75, 0.75); ucell->atoms[0].ncpp.zv = 4; Parallel_Grid pgrid(nx, ny, nz, nz, nrxx, nz, 1); - ModuleIO::read_vdata_palgrid(pgrid, my_rank, ofs_running, "support/SPIN1_CHG.cube", rho[0], ucell->nat); + ModuleIO::read_vdata_palgrid(pgrid, my_rank, ofs_running, "support/chgs1.cube", rho[0], ucell->nat); ModuleIO::write_vdata_palgrid(pgrid, rho[0], 0, nspin, 0, "test_write_vdata_palgrid.cube", 0.461002, ucell, 11, 1); - EXPECT_EQ(system("diff -q test_write_vdata_palgrid.cube support/SPIN1_CHG.cube"), 0); + EXPECT_EQ(system("diff -q test_write_vdata_palgrid.cube support/chgs1.cube"), 0); } TEST_F(RhoIOTest, TrilinearInterpolate) @@ -130,7 +130,7 @@ TEST_F(RhoIOTest, TrilinearInterpolate) int nx_read = 36; int ny_read = 36; int nz_read = 36; - std::ifstream ifs("./support/SPIN1_CHG.cube"); + std::ifstream ifs("./support/chgs1.cube"); for (int i = 0; i < 8; ++i) { ifs.ignore(300, '\n'); @@ -190,7 +190,7 @@ struct CubeIOTest : public ::testing::Test std::vector atom_charge; std::vector> atom_pos; std::vector data_read; - const std::string fn = "./support/SPIN1_CHG.cube"; + const std::string fn = "./support/chgs1.cube"; }; @@ -236,5 +236,5 @@ TEST_F(CubeIOTest, WriteCube) dx, dy, dz, atom_type, atom_charge, atom_pos, data_read, 11); - EXPECT_EQ(system("diff -q test_write.cube ./support/SPIN1_CHG.cube"), 0); + EXPECT_EQ(system("diff -q test_write.cube ./support/chgs1.cube"), 0); } diff --git a/source/module_io/test_serial/support/SPIN1_CHG.cube b/source/module_io/test_serial/support/chgs1.cube similarity index 100% rename from source/module_io/test_serial/support/SPIN1_CHG.cube rename to source/module_io/test_serial/support/chgs1.cube diff --git a/tests/01_PW/050_PW_CHG_mismatch/SPIN1_CHG.cube b/tests/01_PW/050_PW_CHG_mismatch/chgs1.cube similarity index 100% rename from tests/01_PW/050_PW_CHG_mismatch/SPIN1_CHG.cube rename to tests/01_PW/050_PW_CHG_mismatch/chgs1.cube diff --git a/tests/01_PW/050_PW_CHG_mismatch/SPIN2_CHG.cube b/tests/01_PW/050_PW_CHG_mismatch/chgs2.cube similarity index 100% rename from tests/01_PW/050_PW_CHG_mismatch/SPIN2_CHG.cube rename to tests/01_PW/050_PW_CHG_mismatch/chgs2.cube diff --git a/tests/01_PW/051_PW_OBOD_MemSaver/SPIN1_CHG.cube b/tests/01_PW/051_PW_OBOD_MemSaver/chgs1.cube similarity index 100% rename from tests/01_PW/051_PW_OBOD_MemSaver/SPIN1_CHG.cube rename to tests/01_PW/051_PW_OBOD_MemSaver/chgs1.cube diff --git a/tests/01_PW/052_PW_OB/SPIN1_CHG.cube b/tests/01_PW/052_PW_OB/chgs1.cube similarity index 100% rename from tests/01_PW/052_PW_OB/SPIN1_CHG.cube rename to tests/01_PW/052_PW_OB/chgs1.cube diff --git a/tests/01_PW/053_PW_OD/SPIN1_CHG.cube b/tests/01_PW/053_PW_OD/chgs1.cube similarity index 100% rename from tests/01_PW/053_PW_OD/SPIN1_CHG.cube rename to tests/01_PW/053_PW_OD/chgs1.cube diff --git a/tests/01_PW/056_PW_IW/SPIN1_CHG.cube b/tests/01_PW/056_PW_IW/chgs1.cube similarity index 100% rename from tests/01_PW/056_PW_IW/SPIN1_CHG.cube rename to tests/01_PW/056_PW_IW/chgs1.cube diff --git a/tests/01_PW/088_PW_OP_nscf/SPIN1_CHG.cube b/tests/01_PW/088_PW_OP_nscf/chgs1.cube similarity index 100% rename from tests/01_PW/088_PW_OP_nscf/SPIN1_CHG.cube rename to tests/01_PW/088_PW_OP_nscf/chgs1.cube diff --git a/tests/01_PW/105_PW_W90/SPIN1_CHG.cube b/tests/01_PW/105_PW_W90/chgs1.cube similarity index 100% rename from tests/01_PW/105_PW_W90/SPIN1_CHG.cube rename to tests/01_PW/105_PW_W90/chgs1.cube diff --git a/tests/01_PW/203_PW_OK/SPIN1_CHG.cube.ref b/tests/01_PW/203_PW_OK/chgs1.cube.ref similarity index 100% rename from tests/01_PW/203_PW_OK/SPIN1_CHG.cube.ref rename to tests/01_PW/203_PW_OK/chgs1.cube.ref diff --git a/tests/01_PW/203_PW_OK/result.ref b/tests/01_PW/203_PW_OK/result.ref index a640192cac..1ebf74fa8d 100644 --- a/tests/01_PW/203_PW_OK/result.ref +++ b/tests/01_PW/203_PW_OK/result.ref @@ -1,5 +1,5 @@ etotref -213.3867238098172 etotperatomref -106.6933619049 -SPIN1_CHG.cube_pass 0 -SPIN1_TAU.cube_pass 0 +chgs1.cube_pass 0 +taus1.cube_pass 0 totaltimeref 0.84452 diff --git a/tests/01_PW/203_PW_OK/SPIN1_TAU.cube.ref b/tests/01_PW/203_PW_OK/taus1.cube.ref similarity index 100% rename from tests/01_PW/203_PW_OK/SPIN1_TAU.cube.ref rename to tests/01_PW/203_PW_OK/taus1.cube.ref diff --git a/tests/03_NAO_multik/15_NO_KP_OB/SPIN1_CHG.cube b/tests/03_NAO_multik/15_NO_KP_OB/chgs1.cube similarity index 100% rename from tests/03_NAO_multik/15_NO_KP_OB/SPIN1_CHG.cube rename to tests/03_NAO_multik/15_NO_KP_OB/chgs1.cube diff --git a/tests/03_NAO_multik/16_NO_KP_OD/SPIN1_CHG.cube b/tests/03_NAO_multik/16_NO_KP_OD/chgs1.cube similarity index 100% rename from tests/03_NAO_multik/16_NO_KP_OD/SPIN1_CHG.cube rename to tests/03_NAO_multik/16_NO_KP_OD/chgs1.cube diff --git a/tests/03_NAO_multik/19_NO_KP_OH_nscf/SPIN1_CHG.cube b/tests/03_NAO_multik/19_NO_KP_OH_nscf/chgs1.cube similarity index 100% rename from tests/03_NAO_multik/19_NO_KP_OH_nscf/SPIN1_CHG.cube rename to tests/03_NAO_multik/19_NO_KP_OH_nscf/chgs1.cube diff --git a/tests/03_NAO_multik/23_NO_KP_OK/SPIN1_CHG.cube.ref b/tests/03_NAO_multik/23_NO_KP_OK/chgs1.cube.ref similarity index 100% rename from tests/03_NAO_multik/23_NO_KP_OK/SPIN1_CHG.cube.ref rename to tests/03_NAO_multik/23_NO_KP_OK/chgs1.cube.ref diff --git a/tests/03_NAO_multik/23_NO_KP_OK/result.ref b/tests/03_NAO_multik/23_NO_KP_OK/result.ref index 2e58b04ad1..e62d956fce 100644 --- a/tests/03_NAO_multik/23_NO_KP_OK/result.ref +++ b/tests/03_NAO_multik/23_NO_KP_OK/result.ref @@ -1,5 +1,5 @@ etotref -196.4521105421520 etotperatomref -98.2260552711 -SPIN1_CHG.cube_pass 0 -SPIN1_TAU.cube_pass 0 +chgs1.cube_pass 0 +taus1.cube_pass 0 totaltimeref 0.62163 diff --git a/tests/03_NAO_multik/23_NO_KP_OK/SPIN1_TAU.cube.ref b/tests/03_NAO_multik/23_NO_KP_OK/taus1.cube.ref similarity index 100% rename from tests/03_NAO_multik/23_NO_KP_OK/SPIN1_TAU.cube.ref rename to tests/03_NAO_multik/23_NO_KP_OK/taus1.cube.ref diff --git a/tests/03_NAO_multik/35_NO_KP_MU_nscf/SPIN1_CHG.cube b/tests/03_NAO_multik/35_NO_KP_MU_nscf/chgs1.cube similarity index 100% rename from tests/03_NAO_multik/35_NO_KP_MU_nscf/SPIN1_CHG.cube rename to tests/03_NAO_multik/35_NO_KP_MU_nscf/chgs1.cube diff --git a/tests/03_NAO_multik/39_NO_OP_nscf/SPIN1_CHG.cube b/tests/03_NAO_multik/39_NO_OP_nscf/chgs1.cube similarity index 100% rename from tests/03_NAO_multik/39_NO_OP_nscf/SPIN1_CHG.cube rename to tests/03_NAO_multik/39_NO_OP_nscf/chgs1.cube diff --git a/tests/06_SDFT/18_PW_NSCF_KG_100/SPIN1_CHG.cube b/tests/06_SDFT/18_PW_NSCF_KG_100/chgs1.cube similarity index 100% rename from tests/06_SDFT/18_PW_NSCF_KG_100/SPIN1_CHG.cube rename to tests/06_SDFT/18_PW_NSCF_KG_100/chgs1.cube diff --git a/tests/06_SDFT/20_PW_SDOS_MALL/SPIN1_CHG.cube b/tests/06_SDFT/20_PW_SDOS_MALL/chgs1.cube similarity index 100% rename from tests/06_SDFT/20_PW_SDOS_MALL/SPIN1_CHG.cube rename to tests/06_SDFT/20_PW_SDOS_MALL/chgs1.cube diff --git a/tests/06_SDFT/21_PW_SKG_10D10S/SPIN1_CHG.cube b/tests/06_SDFT/21_PW_SKG_10D10S/chgs1.cube similarity index 100% rename from tests/06_SDFT/21_PW_SKG_10D10S/SPIN1_CHG.cube rename to tests/06_SDFT/21_PW_SKG_10D10S/chgs1.cube diff --git a/tests/09_DeePKS/102_NO_GO_deepks_nscf/SPIN1_CHG.cube b/tests/09_DeePKS/102_NO_GO_deepks_nscf/chgs1.cube similarity index 100% rename from tests/09_DeePKS/102_NO_GO_deepks_nscf/SPIN1_CHG.cube rename to tests/09_DeePKS/102_NO_GO_deepks_nscf/chgs1.cube diff --git a/tests/09_DeePKS/102_NO_KP_deepks_nscf/SPIN1_CHG.cube b/tests/09_DeePKS/102_NO_KP_deepks_nscf/chgs1.cube similarity index 100% rename from tests/09_DeePKS/102_NO_KP_deepks_nscf/SPIN1_CHG.cube rename to tests/09_DeePKS/102_NO_KP_deepks_nscf/chgs1.cube diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 705f118890..bc7f7a7bb9 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -376,10 +376,10 @@ fi #--------------------------------------- if ! test -z "$has_scan" && [ $has_scan == "scan" ] && \ ! test -z "$out_chg" && [ $out_chg == 1 ]; then - python3 $COMPARE_SCRIPT SPIN1_CHG.cube.ref OUT.autotest/SPIN1_CHG.cube 8 - echo "SPIN1_CHG.cube_pass $?" >>$1 - python3 $COMPARE_SCRIPT SPIN1_TAU.cube.ref OUT.autotest/SPIN1_TAU.cube 8 - echo "SPIN1_TAU.cube_pass $?" >>$1 + python3 $COMPARE_SCRIPT chgs1.cube.ref OUT.autotest/chgs1.cube 8 + echo "chgs1.cube_pass $?" >>$1 + python3 $COMPARE_SCRIPT taus1.cube.ref OUT.autotest/taus1.cube 8 + echo "taus1.cube_pass $?" >>$1 fi #---------------------------------------