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Merge branch 'develop' of
https://github.com/deepmodeling/abacus-develop into develop
2 parents cd616bc + 81cd871 commit 52a678f

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15 files changed

+233
-964
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15 files changed

+233
-964
lines changed

‎doc/abacus_manual.pdf‎

-307 KB
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‎examples/hse-Si-example/INPUT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -12,7 +12,7 @@ gamma_only 0
1212
smearing_method smearing_method
1313
mixing_type pulay
1414

15-
exx_hybrid_type hse
15+
dft_functional hse
1616
exx_separate_loop 0
1717
exx_pca_threshold 1E-3
1818
exx_ccp_rmesh_times 10

‎source/Makefile.system‎

Lines changed: 1 addition & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -3,9 +3,6 @@ include Makefile.vars
33
#==========================
44
# LIB and INCLUDE
55
#==========================
6-
BOOST_INCLUDE_DIR = ${BOOST_DIR}/include
7-
#BOOST_LIB_DIR = ${BOOST_DIR}/lib
8-
#BOOST_LIB = -L${BOOST_LIB_DIR} -lboost_serialization -lboost_mpi -Wl,-rpath=${BOOST_LIB_DIR}
96

107
HONG_LAPACK = -D__MKL -DMKL_ILP64
118
LAPACK_INCLUDE_DIR = ${LAPACK_DIR}/include
@@ -20,7 +17,7 @@ FFTW_LIB_DIR = ${FFTW_DIR}/lib
2017
#FFTW_LIB_DIR = $(MKLROOT)/lib/intel64
2118
FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR}
2219

23-
ELPA_INCLUDE_DIR = ${ELPA_DIR}/include
20+
ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.11.002
2421
ELPA_LIB_DIR = ${ELPA_DIR}/lib
2522
# comment out by mohan 2021-02-06
2623
#ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR}

‎source/Makefile.vars‎

Lines changed: 11 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -1,42 +1,21 @@
11
FORTRAN = ifort
2-
3-
CPLUSPLUS = icpc
4-
#CPLUSPLUS = /public/intel2017/bin/icpc
5-
2+
CPLUSPLUS = icpc
63
CPLUSPLUS_MPI = mpiicpc
7-
#CPLUSPLUS_MPI = /public/intel2017/impi/2017.1.132/intel64/bin/mpiicpc
84

9-
#==========================
10-
# LIB and INCLUDE
11-
#==========================
12-
HONG_LAPACK = -D__MKL -DMKL_ILP64
13-
LAPACK_DIR = $(MKLROOT)
14-
LAPACK_INCLUDE = -I${LAPACK_DIR}/include
15-
LAPACK_LIB_DIR = ${LAPACK_DIR}/lib/intel64
16-
LAPACK_LIB = -L${LAPACK_LIB_DIR} -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -Wl,-rpath=${LAPACK_LIB_DIR}
5+
LAPACK_DIR = $(MKLROOT)
6+
# LAPACK_DIR = /public/software/parallel_studio_xe_2019_update3/compilers_and_libraries_2019/linux/mkl
177

18-
HONG_FFTW = -D__FFTW3
19-
FFTW_DIR = /home/liyuanbo/soft/fftw
20-
FFTW_INCLUDE = -I${FFTW_DIR}/include
21-
FFTW_LIB_DIR = ${FFTW_DIR}/lib
22-
FFTW_LIB = -L${FFTW_LIB_DIR} -lfftw3 -Wl,-rpath=${FFTW_LIB_DIR}
8+
FFTW_DIR = /public/software/fftw-3.3.8
239

24-
ELPA_DIR = /home/liyuanbo/soft/elpa-2021.05.002/build
25-
ELPA_INCLUDE = -I${ELPA_DIR}/include/elpa-2021.05.002
26-
ELPA_LIB_DIR = ${ELPA_DIR}/lib
27-
ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR}
10+
ELPA_DIR = /public/software/elpa-gitlab
2811

29-
#LIBXC_INCLUDE = -I${LIBXC_DIR}/include
30-
#LIBXC_LIB_DIR = ${LIBXC_DIR}/lib
31-
#LIBXC_LIB = -L${LIBXC_LIB_DIR} -lxc -Wl,-rpath=${LIBXC_LIB_DIR}
12+
CEREAL_DIR = /public/software/cereal-1.3.2
3213

33-
CEREAL_DIR = /home/liyuanbo/soft/cereal/
34-
CEREAL_INCLUDE = -I${CEREAL_DIR}/include
14+
# LIBXC_DIR = /public/software/libxc-5.0.0
3515

36-
#============DeePKS================
37-
#LIBTORCH_DIR = /home/fortneu49/soft/libtorch
38-
#LIBNPY_DIR = /home/fortneu49/soft/libnpy/include
16+
# LIBTORCH_DIR = /public/software/libtorch
17+
# LIBNPY_DIR = /public/software/libnpy
3918

4019
OBJ_DIR = obj
41-
OBJ_DIR_serial = obj
42-
NP = 14
20+
OBJ_DIR_serial = obj_serial
21+
NP = 14

‎source/module_xc/xc_functional.cpp‎

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Original file line numberDiff line numberDiff line change
@@ -120,6 +120,7 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
120120
{
121121
func_id.push_back(XC_HYB_GGA_XC_HSE06);
122122
func_type = 4;
123+
use_libxc = true;
123124
}
124125
#endif
125126
else

‎source/src_io/write_HS_R.cpp‎

Lines changed: 0 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -28,42 +28,12 @@ void LOOP_ions::output_HS_R(
2828

2929
if(GlobalV::NSPIN==1||GlobalV::NSPIN==4)
3030
{
31-
// this->UHM.calculate_STN_R();
32-
// this->UHM.GK.cal_vlocal_R(0);
33-
// this->UHM.GK.distribute_pvpR_tr();
34-
// HS_Matrix::save_HSR_tr(0);
35-
3631
// jingan add 2021-6-4, modify 2021-12-2
3732
this->UHM.calculate_HSR_sparse(0, sparse_threshold);
3833
}
3934
///*
4035
else if(GlobalV::NSPIN==2)
4136
{
42-
// this->UHM.calculate_STN_R();
43-
// for(int ik=0; ik<GlobalC::kv.nks; ik++)
44-
// {
45-
// if(ik==0 || ik==GlobalC::kv.nks/2)
46-
// {
47-
// if(GlobalV::NSPIN==2)GlobalV::CURRENT_SPIN = GlobalC::kv.isk[ik];
48-
// for(int ir=0; ir<GlobalC::pw.nrxx; ir++)
49-
// {
50-
// GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff( GlobalV::CURRENT_SPIN, ir);
51-
// }
52-
53-
// if(!GlobalV::GAMMA_ONLY_LOCAL)
54-
// {
55-
// if(GlobalV::VL_IN_H)
56-
// {
57-
// //this->UHM.GK.cal_vlocal_k(GlobalC::pot.vrs1,GridT);
58-
// this->UHM.GK.cal_vlocal_k(GlobalC::pot.vr_eff1, GlobalC::GridT, GlobalV::CURRENT_SPIN);
59-
// }
60-
// }
61-
// this->UHM.GK.cal_vlocal_R(GlobalV::CURRENT_SPIN);
62-
// this->UHM.GK.distribute_pvpR_tr();
63-
// HS_Matrix::save_HSR_tr(GlobalV::CURRENT_SPIN);
64-
// }
65-
// }
66-
6737
// jingan add 2021-6-4
6838
for(int ik = 0; ik < GlobalC::kv.nks; ik++)
6939
{

‎source/src_lcao/LOOP_elec.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -227,7 +227,7 @@ void LOOP_elec::solver(const int& istep,
227227
ELEC_scf es;
228228
es.scf(istep - 1, loc, lowf, *this->UHM);
229229
#ifdef __MPI
230-
if (GlobalC::exx_global.info.separate_loop, lowf.wfc_k_grid)
230+
if (GlobalC::exx_global.info.separate_loop)
231231
{
232232
for( size_t hybrid_step=0; hybrid_step!=GlobalC::exx_global.info.hybrid_step; ++hybrid_step )
233233
{

‎source/src_lcao/dmft.cpp‎

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -352,7 +352,10 @@ namespace ModuleDMFT
352352
<< std::setw(6) << iband
353353
<< std::setw(6) << ik
354354
<< std::setw(25) << std::fixed << std::setprecision(15)
355-
<< ekb[ik+is*nks_tot][iband]/2.0 << std::endl; //Rydberg to Hartree
355+
<< ekb[ik+is*nks_tot][iband]/2.0
356+
<< std::setw(17) << std::fixed << std::setprecision(12)
357+
<< GlobalC::wf.wg(ik,iband)/GlobalC::kv.wk[ik]
358+
<< std::endl; //Rydberg to Hartree
356359
}
357360
}
358361
}

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