Merge branch 'develop' into gpu-psiinit-1

Author: haozhihan

CMakeLists.txt

@@ -421,10 +421,8 @@ else()
   include_directories(${FFTW3_INCLUDE_DIRS})
   list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)
 
-  if(ENABLE_LCAO)
-    find_package(ScaLAPACK REQUIRED)
-    list(APPEND math_libs ScaLAPACK::ScaLAPACK)
-  endif()
+  find_package(ScaLAPACK REQUIRED)
+  list(APPEND math_libs ScaLAPACK::ScaLAPACK)
 
   if(USE_OPENMP)
     list(APPEND math_libs FFTW3::FFTW3_OMP)
@@ -713,17 +711,17 @@ target_link_libraries(
   esolver
   vdw
   device
-  container)
+  container
+  dftu
+  deltaspin)
 if(ENABLE_LCAO)
   target_link_libraries(
     ${ABACUS_BIN_NAME}
     hamilt_lcao
     tddft
     orb
     gint
-    dftu
     hcontainer
-    deltaspin
     numerical_atomic_orbitals
     lr
     rdmft)

docs/advanced/input_files/input-main.md

@@ -1235,6 +1235,12 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 - **Description**: To determine the number of old iterations' `drho` used in slope calculations.
 - **Default**: `mixing_ndim`
 
+### sc_os_ndim
+
+- **Type**: int
+- **Description**: To determine the number of old iterations to judge oscillation, it occured,  more accurate lambda with DeltaSpin method would be calculated, only for PW base.
+- **Default**: 5
+
 ### chg_extrap
 
 - **Type**: String

docs/advanced/interface/Wannier90.md

@@ -2,11 +2,11 @@
 
 [Wannier90](http://www.wannier.org/) is a useful package to generating the maximally-localized Wannier functions (MLWFs), which can be used to compute advanced electronic properties. Some post-processing tools (such as WannierTools, etc.) will use MLWFs for further analysis and calculations. 
 
-Currently ABACUS provides an interface to Wannier90 package. The users are assumed to be familiar with the use of Wannier90. The ABACUS-Wannier90 interface is only suitable for nspin=1 or 2, not for nspin=4 or spin-orbit coupling (SOC). 
+Currently ABACUS provides an interface to Wannier90 package. The users are assumed to be familiar with the use of Wannier90. The ABACUS-Wannier90 interface is suitable for nspin=1, 2, 4 (including lspinorb=1).
 
 To construct the MLWFs using the wave functions of ABACUS generally requires four steps. Here we use the diamond as an example which can be found in [examples/interface_wannier90/](https://github.com/abacusmodeling/abacus-develop/tree/develop/examples/interface_wannier90).
 
-1. Enter the `ABACUS_towannier90/` folder, prepare a Wannier90 input file `diamond.win`, which is the main input file for Wannier90. Then To generate `diamond.nnkp` file by running Wannier90,  which ABACUS will read later: 
+1. Enter the `ABACUS_towannier90_pw/` folder, prepare a Wannier90 input file `diamond.win`, which is the main input file for Wannier90. Then To generate `diamond.nnkp` file by running Wannier90,  which ABACUS will read later: 
 
     ```
     wannier90 -pp diamond.win
@@ -73,17 +73,22 @@ To construct the MLWFs using the wave functions of ABACUS generally requires fou
     ```
     INPUT_PARAMETERS
 
+    pseudo_dir              ../../../tests/PP_ORB
+    orbital_dir             ../../../tests/PP_ORB
     ntype                   1
     ecutwfc                 50
     nbands                  4
+    smearing_method         fixed
     calculation             nscf
     scf_nmax                50
     pw_diag_thr             1.0e-12
-    scf_thr                 1.0e-15
+    scf_thr                 1.0e-13
     init_chg                file
-    symmetry                0
+    symmetry                -1
     towannier90             1
     nnkpfile                diamond.nnkp
+    basis_type              pw
+    out_wannier_unk         0
     ```
 
     There are seven interface-related parameters in the `INPUT` file:
@@ -97,7 +102,7 @@ To construct the MLWFs using the wave functions of ABACUS generally requires fou
     - [out_wannier_unk](../input_files/input-main.md#out_wannier_unk): control whether to output the "UNK.*" file.
     - [out_wannier_wvfn_formatted](../input_files/input-main.md#out_wannier_wvfn_formatted): control what format of the Wannier function file to output, `true`: output the formatted text file; `false`: output the binary file. Note that the `wvfn_formatted` option in `*.win` file (input file of Wannier90) has to be set accordingly with this option.
 
-    Note: You need to turn off the symmetry during the entire nscf calculation.
+    **Note: You need to turn off the symmetry during the entire nscf calculation.**
 
     To setup the `KPT` file according to the `diamond.win` file, which is similar to "begin kpoints ..." in the `diamond.win` file: 
 

examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf

@@ -10,9 +10,9 @@ scf_nmax                50
 pw_diag_thr             1.0e-12
 scf_thr                 1.0e-13
 init_chg                file
-symmetry                0
+symmetry                -1
 towannier90             1
 nnkpfile                diamond.nnkp
-basis_type		        lcao
+basis_type              lcao
 wannier_method          2
 out_wannier_unk         0

examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf

@@ -10,7 +10,7 @@ scf_nmax                50
 pw_diag_thr             1.0e-12
 scf_thr                 1.0e-13
 init_chg                file
-symmetry                0
+symmetry                -1
 towannier90             1
 nnkpfile                diamond.nnkp
 basis_type              lcao

examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf

@@ -11,8 +11,8 @@ scf_nmax                50
 pw_diag_thr             1.0e-12
 scf_thr                 1.0e-13
 init_chg                file
-symmetry                0
+symmetry                -1
 towannier90             1
 nnkpfile                diamond.nnkp
-basis_type		        pw
+basis_type              pw
 out_wannier_unk         0

python/pyabacus/src/ModuleNAO/CMakeLists.txt

@@ -12,7 +12,6 @@ list(APPEND _naos
     ${NAO_PATH}/two_center_bundle.cpp
     ${NAO_PATH}/two_center_integrator.cpp
     ${NAO_PATH}/two_center_table.cpp
-    ${NAO_PATH}/projgen.cpp
     # dependency
     ${ABACUS_SOURCE_DIR}/module_base/kernels/math_op.cpp
     # ${ABACUS_SOURCE_DIR}/module_psi/kernels/psi_memory_op.cpp

python/pyabacus/src/hsolver/py_diago_dav_subspace.hpp

@@ -101,12 +101,12 @@ class PyDiagoDavSubspace
 
     int diag(
         std::function<py::array_t<std::complex<double>>(py::array_t<std::complex<double>>)> mm_op,
-        std::vector<double> precond_vec,
+        std::vector<double>& precond_vec,
         int dav_ndim,
         double tol,
         int max_iter,
         bool need_subspace,
-        std::vector<double> diag_ethr,
+        std::vector<double>& diag_ethr,
         bool scf_type,
         hsolver::diag_comm_info comm_info
     ) {
@@ -141,7 +141,7 @@ class PyDiagoDavSubspace
             comm_info
         );
 
-        return obj->diag(hpsi_func, psi, nbasis, eigenvalue, diag_ethr.data(), scf_type);
+        return obj->diag(hpsi_func, psi, nbasis, eigenvalue, diag_ethr, scf_type);
     }
 
 private:

python/pyabacus/src/hsolver/py_diago_david.hpp

@@ -101,9 +101,10 @@ class PyDiagoDavid
 
     int diag(
         std::function<py::array_t<std::complex<double>>(py::array_t<std::complex<double>>)> mm_op,
-        std::vector<double> precond_vec,
+        std::vector<double>& precond_vec,
         int dav_ndim,
         double tol,
+        std::vector<double>& diag_ethr,
         int max_iter,
         bool use_paw,
         hsolver::diag_comm_info comm_info
@@ -146,7 +147,7 @@ class PyDiagoDavid
             comm_info
         );
 
-        return obj->diag(hpsi_func, spsi_func, nbasis, psi, eigenvalue, tol, max_iter);
+        return obj->diag(hpsi_func, spsi_func, nbasis, psi, eigenvalue, diag_ethr, max_iter);
     }
 
 private:

python/pyabacus/src/hsolver/py_hsolver.cpp

@@ -121,6 +121,8 @@ void bind_hsolver(py::module& m)
                 eigenvectors to be calculated.
             tol : double
                 The tolerance for the convergence.
+            diag_ethr: np.ndarray
+                The tolerance vector.
             max_iter : int
                 The maximum number of iterations.
             use_paw : bool
@@ -130,6 +132,7 @@ void bind_hsolver(py::module& m)
         "precond_vec"_a, 
         "dav_ndim"_a, 
         "tol"_a, 
+        "diag_ethr"_a,
         "max_iter"_a, 
         "use_paw"_a, 
         "comm_info"_a)