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mohanchenmohanchen
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update 08_EXX examples
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+49
-34
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4 files changed

+49
-34
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‎source/module_io/write_HS_sparse.cpp‎

Lines changed: 15 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -433,20 +433,21 @@ void ModuleIO::save_dH_sparse(const int& istep,
433433
std::stringstream sshx[2];
434434
std::stringstream sshy[2];
435435
std::stringstream sshz[2];
436-
if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag) {
437-
sshx[0] << PARAM.globalv.global_matrix_dir << step << "_"
438-
<< "data-d"<<fileflag<<"Rx-sparse_SPIN0.csr";
439-
sshx[1] << PARAM.globalv.global_matrix_dir << step << "_"
440-
<< "data-d"<<fileflag<<"Rx-sparse_SPIN1.csr";
441-
sshy[0] << PARAM.globalv.global_matrix_dir << step << "_"
442-
<< "data-d"<<fileflag<<"Ry-sparse_SPIN0.csr";
443-
sshy[1] << PARAM.globalv.global_matrix_dir << step << "_"
444-
<< "data-d"<<fileflag<<"Ry-sparse_SPIN1.csr";
445-
sshz[0] << PARAM.globalv.global_matrix_dir << step << "_"
446-
<< "data-d"<<fileflag<<"Rz-sparse_SPIN0.csr";
447-
sshz[1] << PARAM.globalv.global_matrix_dir << step << "_"
448-
<< "data-d"<<fileflag<<"Rz-sparse_SPIN1.csr";
449-
} else {
436+
if (PARAM.inp.calculation == "md" && !PARAM.inp.out_app_flag)
437+
{
438+
sshx[0] << PARAM.globalv.global_matrix_dir << step << "_"
439+
<< "data-d"<<fileflag<<"Rx-sparse_SPIN0.csr";
440+
sshx[1] << PARAM.globalv.global_matrix_dir << step << "_"
441+
<< "data-d"<<fileflag<<"Rx-sparse_SPIN1.csr";
442+
sshy[0] << PARAM.globalv.global_matrix_dir << step << "_"
443+
<< "data-d"<<fileflag<<"Ry-sparse_SPIN0.csr";
444+
sshy[1] << PARAM.globalv.global_matrix_dir << step << "_"
445+
<< "data-d"<<fileflag<<"Ry-sparse_SPIN1.csr";
446+
sshz[0] << PARAM.globalv.global_matrix_dir << step << "_"
447+
<< "data-d"<<fileflag<<"Rz-sparse_SPIN0.csr";
448+
sshz[1] << PARAM.globalv.global_matrix_dir << step << "_"
449+
<< "data-d"<<fileflag<<"Rz-sparse_SPIN1.csr";
450+
} else {
450451
sshx[0] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Rx-sparse_SPIN0.csr";
451452
sshx[1] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Rx-sparse_SPIN1.csr";
452453
sshy[0] << PARAM.globalv.global_out_dir << "data-d"<<fileflag<<"Ry-sparse_SPIN0.csr";

‎source/module_io/write_vxc_lip.hpp‎

Lines changed: 32 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -36,52 +36,66 @@ namespace ModuleIO
3636
char transb = 'N';
3737
const T alpha(1.0, 0.0);
3838
const T beta(0.0, 0.0);
39-
container::BlasConnector::gemm(transa, transb, nbasis, nbands, nbasis, alpha, V, nbasis, c, nbasis, beta, Vc.data(), nbasis);
39+
container::BlasConnector::gemm(transa, transb, nbasis, nbands, nbasis,
40+
alpha, V, nbasis, c, nbasis, beta, Vc.data(), nbasis);
4041

4142
std::vector<T> cVc(nbands * nbands, 0.0);
4243
transa = ((std::is_same<T, double>::value || std::is_same<T, float>::value) ? 'T' : 'C');
43-
container::BlasConnector::gemm(transa, transb, nbands, nbands, nbasis, alpha, c, nbasis, Vc.data(), nbasis, beta, cVc.data(), nbands);
44+
container::BlasConnector::gemm(transa, transb, nbands, nbands, nbasis,
45+
alpha, c, nbasis, Vc.data(), nbasis, beta, cVc.data(), nbands);
4446
return cVc;
4547
}
48+
4649
template <typename FPTYPE>
47-
std::vector<std::complex<FPTYPE>> psi_Hpsi(std::complex<FPTYPE>* const psi, std::complex<FPTYPE>* const hpsi, const int nbasis, const int nbands)
50+
std::vector<std::complex<FPTYPE>> psi_Hpsi(std::complex<FPTYPE>* const psi,
51+
std::complex<FPTYPE>* const hpsi, const int nbasis, const int nbands)
4852
{
4953
using T = std::complex<FPTYPE>;
5054
std::vector<T> cVc(nbands * nbands, (T)0.0);
5155
const T alpha(1.0, 0.0);
5256
const T beta(0.0, 0.0);
53-
container::BlasConnector::gemm('C', 'N', nbands, nbands, nbasis, alpha, psi, nbasis, hpsi, nbasis, beta, cVc.data(), nbands);
57+
container::BlasConnector::gemm('C', 'N', nbands, nbands, nbasis, alpha,
58+
psi, nbasis, hpsi, nbasis, beta, cVc.data(), nbands);
5459
return cVc;
5560
}
61+
5662
template <typename FPTYPE>
57-
std::vector<FPTYPE> orbital_energy(const int ik, const int nbands, const std::vector<std::complex<FPTYPE>>& mat_mo)
63+
std::vector<FPTYPE> orbital_energy(const int ik, const int nbands,
64+
const std::vector<std::complex<FPTYPE>>& mat_mo)
5865
{
5966
#ifdef __DEBUG
6067
assert(nbands >= 0);
6168
#endif
6269
std::vector<FPTYPE> e(nbands, 0.0);
63-
for (int i = 0; i < nbands; ++i) {
64-
e[i] = get_real(mat_mo[i * nbands + i]);
65-
}
70+
for (int i = 0; i < nbands; ++i)
71+
{
72+
e[i] = get_real(mat_mo[i * nbands + i]);
73+
}
6674
return e;
6775
}
76+
6877
template <typename FPTYPE>
69-
FPTYPE all_band_energy(const int ik, const int nbands, const std::vector<std::complex<FPTYPE>>& mat_mo, const ModuleBase::matrix& wg)
78+
FPTYPE all_band_energy(const int ik, const int nbands,
79+
const std::vector<std::complex<FPTYPE>>& mat_mo, const ModuleBase::matrix& wg)
7080
{
7181
FPTYPE e = 0.0;
72-
for (int i = 0; i < nbands; ++i) {
73-
e += get_real(mat_mo[i * nbands + i]) * (FPTYPE)wg(ik, i);
74-
}
75-
return e;
82+
for (int i = 0; i < nbands; ++i)
83+
{
84+
e += get_real(mat_mo[i * nbands + i]) * (FPTYPE)wg(ik, i);
85+
}
86+
return e;
7687
}
88+
7789
template <typename FPTYPE>
78-
FPTYPE all_band_energy(const int ik, const std::vector<FPTYPE>& orbital_energy, const ModuleBase::matrix& wg)
90+
FPTYPE all_band_energy(const int ik, const std::vector<FPTYPE>& orbital_energy,
91+
const ModuleBase::matrix& wg)
7992
{
8093
FPTYPE e = 0.0;
81-
for (int i = 0; i < orbital_energy.size(); ++i) {
82-
e += orbital_energy[i] * (FPTYPE)wg(ik, i);
83-
}
84-
return e;
94+
for (int i = 0; i < orbital_energy.size(); ++i)
95+
{
96+
e += orbital_energy[i] * (FPTYPE)wg(ik, i);
97+
}
98+
return e;
8599
}
86100

87101
/// @brief write the Vxc matrix in KS orbital representation, usefull for GW calculation

‎tests/08_EXX/12_KP_OXC/k-1-Vxc.ref‎ renamed to ‎tests/08_EXX/12_KP_OXC/vxcs1k2_nao.txt.ref‎

File renamed without changes.

‎tests/integrate/tools/catch_properties.sh‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -285,8 +285,8 @@ if ! test -z "$has_xc" && [ $has_xc == 1 ]; then
285285
xcref=vxcs1_nao.txt.ref
286286
xccal=OUT.autotest/vxcs1_nao.txt
287287
else
288-
xcref=k-1-Vxc.ref
289-
xccal=OUT.autotest/k-1-Vxc
288+
xcref=vxcs1k2_nao.txt.ref
289+
xccal=OUT.autotest/vxcs1k2_nao.txt
290290
fi
291291
oeref=vxc_out.ref
292292
oecal=OUT.autotest/vxc_out.dat

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