Merge branch 'develop' into prbranch

Author: BariumOxide13716

.github/workflows/coverage.yml

@@ -25,7 +25,7 @@ jobs:
         env:
           OMP_NUM_THREADS: 1
         run: |
-          cmake --build build --target test ARGS="-V --timeout 21600"
+          cmake --build build --target test ARGS="-V --timeout 21600" || exit 0
       - name: Upload Coverage to Codecov
         uses: codecov/codecov-action@v4
         if: ${{ ! cancelled() }}

docs/advanced/input_files/input-main.md

@@ -1176,7 +1176,7 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 
 - **Type**: Integer
 - **Description**: Print out energy for each band for every printe step
-- **Default**: 100
+- **Default**: `scf_nmax`
 
 ### scf_nmax
 

source/Makefile.Objects

@@ -27,6 +27,7 @@ VPATH=./src_global:\
 ./module_base/module_mixing:\
 ./module_md:\
 ./module_basis/module_pw:\
+./module_basis/module_pw/module_fft:\
 ./module_esolver:\
 ./module_hsolver:\
 ./module_hsolver/kernels:\
@@ -168,7 +169,6 @@ OBJS_BASE=abfs-vector3_order.o\
     memory_op.o\
     device.o\
 
-
 OBJS_CELL=atom_pseudo.o\
     atom_spec.o\
     pseudo.o\
@@ -245,10 +245,8 @@ OBJS_ESOLVER=esolver.o\
     esolver_of.o\
     esolver_of_tool.o\
     esolver_of_interface.o\
-    pw_fun.o\
     pw_init_after_vc.o\
     pw_init_globalc.o\
-    pw_nscf.o\
     pw_others.o\
 
 OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
@@ -259,7 +257,6 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       set_matrix_grid.o\
       lcao_before_scf.o\
       lcao_gets.o\
-      lcao_nscf.o\
       lcao_others.o\
       lcao_init_after_vc.o\
       lcao_fun.o\
@@ -414,6 +411,9 @@ OBJS_PSI_INITIALIZER=psi_initializer.o\
                      psi_initializer_nao_random.o\
 
 OBJS_PW=fft.o\
+    fft_bundle.o\
+    fft_base.o\
+    fft_cpu.o\
     pw_basis.o\
     pw_basis_k.o\
     pw_basis_sup.o\
@@ -630,6 +630,11 @@ OBJS_SRCPW=H_Ewald_pw.o\
     charge_mpi.o\
     charge_extra.o\
     charge_mixing.o\
+    charge_mixing_dmr.o\
+    charge_mixing_residual.o\
+    charge_mixing_preconditioner.o\
+    charge_mixing_rho.o\
+    charge_mixing_uspp.o\
     fp_energy.o\
     forces.o\
     forces_us.o\

source/driver_run.cpp

@@ -62,15 +62,14 @@ void Driver::driver_run() {
     {
         Run_MD::md_line(GlobalC::ucell, p_esolver, PARAM);
     }
-    else if (cal_type == "scf" || cal_type == "relax" || cal_type == "cell-relax")
+    else if (cal_type == "scf" || cal_type == "relax" || cal_type == "cell-relax" || cal_type == "nscf")
     {
         Relax_Driver rl_driver;
         rl_driver.relax_driver(p_esolver);
     }
     else
     {
         //! supported "other" functions:
-        //! nscf(PW,LCAO),
         //! get_pchg(LCAO),
         //! test_memory(PW,LCAO),
         //! test_neighbour(LCAO),

source/module_base/CMakeLists.txt

@@ -6,7 +6,6 @@ list (APPEND LIBM_SRC
   libm/sincos.cpp
 )
 endif()
-
 add_library(
     base
     OBJECT

source/module_base/blas_connector.cpp

@@ -69,17 +69,17 @@ float BlasConnector::dot( const int n, const float *X, const int incX, const flo
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		return sdot_(&n, X, &incX, Y, &incY);
+	}
 	return sdot_(&n, X, &incX, Y, &incY);
 }
-}
 
 double BlasConnector::dot( const int n, const double *X, const int incX, const double *Y, const int incY, base_device::AbacusDevice_t device_type)
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		return ddot_(&n, X, &incX, Y, &incY);
+	}
 	return ddot_(&n, X, &incX, Y, &incY);
 }
-}
 
 // C = a * A.? * B.? + b * C
 void BlasConnector::gemm(const char transa, const char transb, const int m, const int n, const int k,
@@ -196,39 +196,39 @@ float BlasConnector::nrm2( const int n, const float *X, const int incX, base_dev
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		return snrm2_( &n, X, &incX );
+	}
 	return snrm2_( &n, X, &incX );
 }
-}
 
 
 double BlasConnector::nrm2( const int n, const double *X, const int incX, base_device::AbacusDevice_t device_type )
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		return dnrm2_( &n, X, &incX );
+	}
 	return dnrm2_( &n, X, &incX );
 }
-}
 
 
 double BlasConnector::nrm2( const int n, const std::complex<double> *X, const int incX, base_device::AbacusDevice_t device_type )
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		return dznrm2_( &n, X, &incX );
+	}
 	return dznrm2_( &n, X, &incX );
 }
-}
 
 // copies a into b
 void BlasConnector::copy(const long n, const double *a, const int incx, double *b, const int incy, base_device::AbacusDevice_t device_type)
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		dcopy_(&n, a, &incx, b, &incy);
-}
+	}
 }
 
 void BlasConnector::copy(const long n, const std::complex<double> *a, const int incx, std::complex<double> *b, const int incy, base_device::AbacusDevice_t device_type)
 {
 	if (device_type == base_device::AbacusDevice_t::CpuDevice) {
 		zcopy_(&n, a, &incx, b, &incy);
-}
+	}
 }

source/module_base/lapack_connector.h

@@ -61,10 +61,10 @@ extern "C"
 
 
     void dsygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
-                const int* n, double* A, const int* lda, double* B, const int* ldb,
-                const double* vl, const double* vu, const int* il, const int* iu,
-                const double* abstol, const int* m, double* w, double* Z, const int* ldz,
-                double* work, int* lwork, int*iwork, int* ifail, int* info);
+        const int* n, double* A, const int* lda, double* B, const int* ldb,
+        const double* vl, const double* vu, const int* il, const int* iu,
+        const double* abstol, const int* m, double* w, double* Z, const int* ldz,
+        double* work, const int* lwork, int* iwork, int* ifail, int* info);
 
     void chegvx_(const int* itype,const char* jobz,const char* range,const char* uplo,
              const int* n,std::complex<float> *a,const int* lda,std::complex<float> *b,

source/module_base/lapack_wrapper.h

@@ -1,6 +1,6 @@
 #ifndef LAPACK_HPP
 #define LAPACK_HPP
-
+#include <iostream>
 extern "C"
 {
     // =================================================================================
@@ -49,10 +49,10 @@ extern "C"
     // =================================================================================
     // gvx
     void dsygvx_(const int* itype, const char* jobz, const char* range, const char* uplo,
-                const int* n, double* A, const int* lda, double* B, const int* ldb,
-                const double* vl, const double* vu, const int* il, const int* iu,
-                const double* abstol, const int* m, double* w, double* Z, const int* ldz,
-                double* work, int* lwork, int*iwork, int* ifail, int* info);
+        const int* n, double* A, const int* lda, double* B, const int* ldb,
+        const double* vl, const double* vu, const int* il, const int* iu,
+        const double* abstol, const int* m, double* w, double* Z, const int* ldz,
+        double* work, const int* lwork, int* iwork, int* ifail, int* info);
 
     void chegvx_(const int* itype,const char* jobz,const char* range,const char* uplo,
              const int* n,std::complex<float> *a,const int* lda,std::complex<float> *b,
@@ -424,8 +424,8 @@ class LapackWrapper
                               int* ifail,
                               int& info)
     {
-        // dsygvx_(&itype, &jobz, &range, &uplo, &n, a, &lda, b, &ldb, &vl,
-        //         &vu, &il,&iu, &abstol, &m, w, z, &ldz, work, &lwork, rwork, iwork, ifail, &info);
+        dsygvx_(&itype, &jobz, &range, &uplo, &n, a, &lda, b, &ldb, &vl,
+            &vu, &il, &iu, &abstol, &m, w, z, &ldz, work, &lwork, iwork, ifail, &info);
     }
 
     // wrap function of fortran lapack routine xhegvx ( pointer version ).