Merge branch 'deepmodeling:develop' into develop

Author: 1041176461

docs/advanced/input_files/input-main.md

@@ -11,7 +11,6 @@
     - [kpar](#kpar)
     - [bndpar](#bndpar)
     - [latname](#latname)
-    - [psi\_initializer](#psi_initializer)
     - [init\_wfc](#init_wfc)
     - [init\_chg](#init_chg)
     - [init\_vel](#init_vel)
@@ -93,6 +92,7 @@
     - [scf\_os\_stop](#scf_os_stop)
     - [scf\_os\_thr](#scf_os_thr)
     - [scf\_os\_ndim](#scf_os_ndim)
+    - [sc\_os\_ndim](#sc_os_ndim)
     - [chg\_extrap](#chg_extrap)
     - [lspinorb](#lspinorb)
     - [noncolin](#noncolin)
@@ -467,7 +467,7 @@
     - [abs\_broadening](#abs_broadening)
     - [ri\_hartree\_benchmark](#ri_hartree_benchmark)
     - [aims\_nbasis](#aims_nbasis)
-  - [Reduced Density Matrix Functional Theory](#Reduced-Density-Matrix-Functional-Theory)
+  - [Reduced Density Matrix Functional Theory](#reduced-density-matrix-functional-theory)
     - [rdmft](#rdmft)
     - [rdmft\_power\_alpha](#rdmft_power_alpha)
 
@@ -580,17 +580,6 @@ These variables are used to control general system parameters.
   - triclinic: triclinic (14)
 - **Default**: none
 
-### psi_initializer
-
-- **Type**: Integer
-- **Description**: enable the experimental feature psi_initializer, to support use numerical atomic orbitals initialize wavefunction (`basis_type pw` case).
-
-  NOTE: this feature is not well-implemented for `nspin 4` case (closed presently), and cannot use with `calculation nscf`/`esolver_type sdft` cases.
-  Available options are:
-  - 0: disable psi_initializer
-  - 1: enable psi_initializer
-- **Default**: 0
-
 ### init_wfc
 
 - **Type**: String
@@ -602,8 +591,6 @@ These variables are used to control general system parameters.
   - atomic+random: add small random numbers on atomic pseudo-wavefunctions
   - file: from binary files `WAVEFUNC*.dat`, which are output by setting [out_wfc_pw](#out_wfc_pw) to `2`.
   - random: random numbers
-
-  with `psi_initializer 1`, two more options are supported:
   - nao: from numerical atomic orbitals. If they are not enough, other wave functions are initialized with random numbers.
   - nao+random: add small random numbers on numerical atomic orbitals
 - **Default**: atomic

docs/advanced/scf/hsolver.md

@@ -4,7 +4,7 @@
 
 Method of explicit solving KS-equation can be chosen by variable "ks_solver" in INPUT file.
 
-When "basis_type = pw", `ks_solver` can be `cg`, `bpcg` or `dav`. The `bpcg` method only supports K-point parallelism currently. The default setting `cg` is recommended, which is band-by-band conjugate gradient diagonalization method. There is a large probability that the use of setting of `dav` , which is block Davidson diagonalization method, can be tried to improve performance.  
+When "basis_type = pw", `ks_solver` can be `cg`, `bpcg` or `dav`. The default setting `cg` is recommended, which is band-by-band conjugate gradient diagonalization method. There is a large probability that the use of setting of `dav` , which is block Davidson diagonalization method, can be tried to improve performance.  
 
 When "basis_type = lcao", `ks_solver` can be `genelpa` or `scalapack_gvx`. The default setting `genelpa` is recommended, which is based on ELPA (EIGENVALUE SOLVERS FOR PETAFLOP APPLICATIONS) (https://elpa.mpcdf.mpg.de/) and the kernel is auto choosed by GENELPA(https://github.com/pplab/GenELPA), usually faster than the setting of "scalapack_gvx", which is based on ScaLAPACK(Scalable Linear Algebra PACKage)  
 

examples/band/lcao_Si2/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 10.2  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Cartesian //Cartesian or Direct coordinate.

examples/charge_density/lcao_nspin1_Si2/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 10.2  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Cartesian //Cartesian or Direct coordinate.

examples/density_matrix/lcao_nspin1_Si2/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 10.2  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Cartesian //Cartesian or Direct coordinate.

examples/dos/lcao_Si2/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 10.2  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Cartesian //Cartesian or Direct coordinate.

examples/lr-tddft/lcao_Si2/STRU

@@ -11,9 +11,9 @@ LATTICE_CONSTANT
 10.2  			#Lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0 		#Lattice vector 1
+0.0 0.5 0.5 		#Lattice vector 1
 0.5 0.0 0.5 		#Lattice vector 2
-0.0 0.5 0.5 		#Lattice vector 3
+0.5 0.5 0.0 		#Lattice vector 3
 
 ATOMIC_POSITIONS
 Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)

examples/matrix_hs/out_hs2_multik/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 10.2  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Direct 

examples/matrix_hs/out_hs_gammaonly/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 20  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Direct 

examples/matrix_hs/out_hs_multik/STRU

@@ -8,9 +8,9 @@ LATTICE_CONSTANT
 10.2  // add lattice constant
 
 LATTICE_VECTORS
-0.5 0.5 0.0
-0.5 0.0 0.5
 0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
 
 ATOMIC_POSITIONS
 Direct