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Fix : update code for S(t+dt/2) #2753

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merged 4 commits into from
Jul 25, 2023
Merged

Fix : update code for S(t+dt/2) #2753

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59ff62e
update code for S(t+dt/2) and fix restart
lyb9812 Jul 25, 2023
b16a843
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
lyb9812 Jul 25, 2023
e847797
update autotest
lyb9812 Jul 25, 2023
cdd2f87
update autotest
lyb9812 Jul 25, 2023
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22 changes: 21 additions & 1 deletion source/module_esolver/esolver_ks_lcao_tddft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -49,6 +49,14 @@ ESolver_KS_LCAO_TDDFT::~ESolver_KS_LCAO_TDDFT()
}
delete Hk_laststep;
}
if (Sk_laststep != nullptr)
{
for (int ik = 0; ik < kv.nks; ++ik)
{
delete Sk_laststep[ik];
}
delete Sk_laststep;
}
}

void ESolver_KS_LCAO_TDDFT::Init(Input& inp, UnitCell& ucell)
Expand Down Expand Up @@ -131,6 +139,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(int istep, int iter, double ethr)
this->psi,
this->psi_laststep,
this->Hk_laststep,
this->Sk_laststep,
this->pelec_td->ekb,
td_htype,
INPUT.propagator,
Expand All @@ -149,6 +158,7 @@ void ESolver_KS_LCAO_TDDFT::hamilt2density(int istep, int iter, double ethr)
this->psi,
this->psi_laststep,
this->Hk_laststep,
this->Sk_laststep,
this->pelec_td->ekb,
td_htype,
INPUT.propagator,
Expand Down Expand Up @@ -335,6 +345,15 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
ModuleBase::GlobalFunc::ZEROS(Hk_laststep[ik], this->LOC.ParaV->nloc);
}
}
if (this->Sk_laststep == nullptr)
{
this->Sk_laststep = new std::complex<double>*[kv.nks];
for (int ik = 0; ik < kv.nks; ++ik)
{
this->Sk_laststep[ik] = new std::complex<double>[this->LOC.ParaV->nloc];
ModuleBase::GlobalFunc::ZEROS(Sk_laststep[ik], this->LOC.ParaV->nloc);
}
}
}

for (int ik = 0; ik < kv.nks; ++ik)
Expand All @@ -352,11 +371,12 @@ void ESolver_KS_LCAO_TDDFT::updatepot(const int istep, const int iter)
hamilt::MatrixBlock<complex<double>> h_mat, s_mat;
this->p_hamilt->matrix(h_mat, s_mat);
BlasConnector::copy(this->LOC.ParaV->nloc, h_mat.p, 1, Hk_laststep[ik], 1);
BlasConnector::copy(this->LOC.ParaV->nloc, s_mat.p, 1, Sk_laststep[ik], 1);
}
}

// calculate energy density matrix for tddft
if (istep > 1 && module_tddft::Evolve_elec::td_edm == 0)
if (istep >= (wf.init_wfc == "file" ? 0 : 2) && module_tddft::Evolve_elec::td_edm == 0)
this->cal_edm_tddft();
}

Expand Down
1 change: 1 addition & 0 deletions source/module_esolver/esolver_ks_lcao_tddft.h
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Expand Up @@ -23,6 +23,7 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO

psi::Psi<std::complex<double>>* psi_laststep = nullptr;
std::complex<double>** Hk_laststep = nullptr;
std::complex<double>** Sk_laststep = nullptr;
//same as pelec
elecstate::ElecStateLCAO_TDDFT* pelec_td = nullptr;
int td_htype = 1;
Expand Down
3 changes: 3 additions & 0 deletions source/module_hamilt_lcao/module_tddft/evolve_elec.cpp
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Expand Up @@ -30,6 +30,7 @@ void Evolve_elec::solve_psi(const int& istep,
psi::Psi<std::complex<double>>* psi,
psi::Psi<std::complex<double>>* psi_laststep,
std::complex<double>** Hk_laststep,
std::complex<double>** Sk_laststep,
ModuleBase::matrix& ekb,
int htype,
int propagator,
Expand All @@ -54,6 +55,7 @@ void Evolve_elec::solve_psi(const int& istep,
psi[0].get_pointer(),
psi_laststep[0].get_pointer(),
nullptr,
nullptr,
&(ekb(ik, 0)),
htype,
propagator);
Expand All @@ -67,6 +69,7 @@ void Evolve_elec::solve_psi(const int& istep,
psi[0].get_pointer(),
psi_laststep[0].get_pointer(),
Hk_laststep[ik],
Sk_laststep[ik],
&(ekb(ik, 0)),
htype,
propagator);
Expand Down
1 change: 1 addition & 0 deletions source/module_hamilt_lcao/module_tddft/evolve_elec.h
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Original file line number Diff line number Diff line change
Expand Up @@ -47,6 +47,7 @@ class Evolve_elec
psi::Psi<std::complex<double>>* psi,
psi::Psi<std::complex<double>>* psi_laststep,
std::complex<double>** Hk_laststep,
std::complex<double>** Sk_laststep,
ModuleBase::matrix& ekb,
int htype,
int propagator,
Expand Down
3 changes: 2 additions & 1 deletion source/module_hamilt_lcao/module_tddft/evolve_psi.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,7 @@ void evolve_psi(const int nband,
std::complex<double>* psi_k,
std::complex<double>* psi_k_laststep,
std::complex<double>* H_laststep,
std::complex<double>* S_laststep,
double* ekb,
int htype,
int propagator)
Expand Down Expand Up @@ -58,7 +59,7 @@ void evolve_psi(const int nband,
/// @output Htmp
if (htype == 1 && propagator != 2)
{
half_Hmatrix(pv, nband, nlocal, Htmp, H_laststep, print_matrix);
half_Hmatrix(pv, nband, nlocal, Htmp, Stmp, H_laststep, S_laststep, print_matrix);
}

// (2)->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
Expand Down
1 change: 1 addition & 0 deletions source/module_hamilt_lcao/module_tddft/evolve_psi.h
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Expand Up @@ -18,6 +18,7 @@ void evolve_psi(const int nband,
std::complex<double>* psi_k,
std::complex<double>* psi_k_laststep,
std::complex<double>* H_laststep,
std::complex<double>* S_laststep,
double* ekb,
int htype,
int propagator);
Expand Down
3 changes: 3 additions & 0 deletions source/module_hamilt_lcao/module_tddft/middle_hamilt.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,9 @@ void half_Hmatrix(const Parallel_Orbitals* pv,
const int nband,
const int nlocal,
std::complex<double>* Htmp,
std::complex<double>* Stmp,
const std::complex<double>* H_laststep,
const std::complex<double>* S_laststep,
const int print_matrix)
{
if (print_matrix)
Expand Down Expand Up @@ -48,6 +50,7 @@ void half_Hmatrix(const Parallel_Orbitals* pv,
std::complex<double> alpha = {0.5, 0.0};
std::complex<double> beta = {0.5, 0.0};
ScalapackConnector::geadd('N', nlocal, nlocal, alpha, H_laststep, 1, 1, pv->desc, beta, Htmp, 1, 1, pv->desc);
ScalapackConnector::geadd('N', nlocal, nlocal, alpha, S_laststep, 1, 1, pv->desc, beta, Stmp, 1, 1, pv->desc);

if (print_matrix)
{
Expand Down
2 changes: 2 additions & 0 deletions source/module_hamilt_lcao/module_tddft/middle_hamilt.h
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Expand Up @@ -26,7 +26,9 @@ void half_Hmatrix(const Parallel_Orbitals* pv,
const int nband,
const int nlocal,
std::complex<double>* Htmp,
std::complex<double>* Stmp,
const std::complex<double>* H_laststep,
const std::complex<double>* S_laststep,
const int print_matrix);
#endif
} // namespace module_tddft
Expand Down
44 changes: 43 additions & 1 deletion source/module_hamilt_lcao/module_tddft/test/middle_hamilt_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,8 @@ TEST(MiddleHamiltTest, testMiddleHamilt)
{
std::complex<double>* Htmp;
std::complex<double>* Hlaststep;
std::complex<double>* Stmp;
std::complex<double>* Slaststep;
int nband = 3;
int nlocal = 4;
bool print_matrix = false;
Expand All @@ -49,6 +51,8 @@ TEST(MiddleHamiltTest, testMiddleHamilt)
// Initialize data
Htmp = new std::complex<double>[nlocal * nlocal];
Hlaststep = new std::complex<double>[nlocal * nlocal];
Stmp = new std::complex<double>[nlocal * nlocal];
Slaststep = new std::complex<double>[nlocal * nlocal];

for (int i = 0; i < nlocal; ++i)
{
Expand All @@ -58,16 +62,19 @@ TEST(MiddleHamiltTest, testMiddleHamilt)
{
Htmp[i * nlocal + j] = std::complex<double>(1.0, 0.0);
Hlaststep[i * nlocal + j] = std::complex<double>(1.0 + 0.2 * (i * nlocal + j), 0.0);
Stmp[i * nlocal + j] = std::complex<double>(1.0, 0.0);
Slaststep[i * nlocal + j] = std::complex<double>(1.0 + 0.2 * (i * nlocal + j), 0.0);
}
else
{
Hlaststep[i * nlocal + j] = std::complex<double>(0.2 * (i * nlocal + j), 0.0);
Slaststep[i * nlocal + j] = std::complex<double>(0.2 * (i * nlocal + j), 0.0);
}
}
}

// Call the function
module_tddft::half_Hmatrix(pv, nband, nlocal, Htmp, Hlaststep, print_matrix);
module_tddft::half_Hmatrix(pv, nband, nlocal, Htmp, Stmp, Hlaststep, Slaststep, print_matrix);

// Check the results
EXPECT_NEAR(Htmp[0].real(), 1.0, doublethreshold);
Expand Down Expand Up @@ -103,6 +110,41 @@ TEST(MiddleHamiltTest, testMiddleHamilt)
EXPECT_NEAR(Htmp[15].real(), 2.5, doublethreshold);
EXPECT_NEAR(Htmp[15].imag(), 0.0, doublethreshold);

EXPECT_NEAR(Stmp[0].real(), 1.0, doublethreshold);
EXPECT_NEAR(Stmp[0].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[1].real(), 0.1, doublethreshold);
EXPECT_NEAR(Stmp[1].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[2].real(), 0.2, doublethreshold);
EXPECT_NEAR(Stmp[2].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[3].real(), 0.3, doublethreshold);
EXPECT_NEAR(Stmp[3].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[4].real(), 0.4, doublethreshold);
EXPECT_NEAR(Stmp[4].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[5].real(), 1.5, doublethreshold);
EXPECT_NEAR(Stmp[5].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[6].real(), 0.6, doublethreshold);
EXPECT_NEAR(Stmp[6].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[7].real(), 0.7, doublethreshold);
EXPECT_NEAR(Stmp[7].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[8].real(), 0.8, doublethreshold);
EXPECT_NEAR(Stmp[8].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[9].real(), 0.9, doublethreshold);
EXPECT_NEAR(Stmp[9].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[10].real(), 2.0, doublethreshold);
EXPECT_NEAR(Stmp[10].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[11].real(), 1.1, doublethreshold);
EXPECT_NEAR(Stmp[11].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[12].real(), 1.2, doublethreshold);
EXPECT_NEAR(Stmp[12].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[13].real(), 1.3, doublethreshold);
EXPECT_NEAR(Stmp[13].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[14].real(), 1.4, doublethreshold);
EXPECT_NEAR(Stmp[14].imag(), 0.0, doublethreshold);
EXPECT_NEAR(Stmp[15].real(), 2.5, doublethreshold);
EXPECT_NEAR(Stmp[15].imag(), 0.0, doublethreshold);

delete[] Htmp;
delete[] Hlaststep;
delete[] Stmp;
delete[] Slaststep;
}
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_CO/result.ref
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@@ -1,5 +1,5 @@
etotref -602.9324267719877
etotperatomref -301.4662133860
totalforceref 14.600956
totalstressref 26.941295
totaltimeref +7.2570
etotref -602.9325118915726
etotperatomref -301.4662559458
totalforceref 14.587060
totalstressref 26.916557
totaltimeref +9.1941
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_CO_occ/result.ref
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@@ -1,5 +1,5 @@
etotref -602.9324267719870
etotperatomref -301.4662133860
totalforceref 14.600956
totalstressref 26.944193
totaltimeref +7.2778
etotref -602.9325118915675
etotperatomref -301.4662559458
totalforceref 14.587060
totalstressref 26.917979
totaltimeref +9.2693
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2/result.ref
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@@ -1,5 +1,5 @@
etotref -18.11864981293731
etotperatomref -9.0593249065
totalforceref 44.341410
totalstressref 78.497930
totaltimeref +3.9683
etotref -18.12265885794639
etotperatomref -9.0613294290
totalforceref 44.286294
totalstressref 78.574455
totaltimeref +5.8103
4 changes: 2 additions & 2 deletions tests/integrate/601_NO_TDDFT_H2_etrs/result.ref
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@@ -1,5 +1,5 @@
etotref -18.03711173613717
etotref -18.03711173613713
etotperatomref -9.0185558681
totalforceref 47.878136
totalstressref 84.826734
totaltimeref +3.8888
totaltimeref +5.7771
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_kpoint/result.ref
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@@ -1,5 +1,5 @@
etotref -18.11805148765627
etotperatomref -9.0590257438
totalforceref 44.379294
totalstressref 78.642667
totaltimeref +3.9332
etotref -18.12206279865324
etotperatomref -9.0610313993
totalforceref 44.324152
totalstressref 78.718996
totaltimeref +5.7482
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_len_gauss/result.ref
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@@ -1,5 +1,5 @@
etotref -31.36573200236431
etotperatomref -15.6828660012
totalforceref 0.553188
totalstressref 5.401078
totaltimeref +3.9278
etotref -31.37136608859633
etotperatomref -15.6856830443
totalforceref 0.564312
totalstressref 5.491632
totaltimeref +5.8870
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_len_gauss_dire/result.ref
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@@ -1,5 +1,5 @@
etotref -31.36561540267921
etotperatomref -15.6828077013
totalforceref 0.551808
totalstressref 5.401785
totaltimeref +4.1191
etotref -31.37124890787322
etotperatomref -15.6856244539
totalforceref 0.562932
totalstressref 5.492325
totaltimeref +5.9820
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_len_heavi/result.ref
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@@ -1,5 +1,5 @@
etotref -38.85116687166003
etotperatomref -19.4255834358
totalforceref 0.541042
totalstressref 77.414057
totaltimeref +3.9307
etotref -38.85887113911118
etotperatomref -19.4294355696
totalforceref 0.554778
totalstressref 77.526154
totaltimeref +5.8598
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_len_hhg/result.ref
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@@ -1,5 +1,5 @@
etotref -82.60939739426242
etotperatomref -41.3046986971
totalforceref 0.725730
totalstressref 501.148069
totaltimeref +3.9894
etotref -82.62918679042025
etotperatomref -41.3145933952
totalforceref 0.737814
totalstressref 501.354693
totaltimeref +5.7690
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_len_trape/result.ref
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@@ -1,5 +1,5 @@
etotref -30.92097376654489
etotperatomref -15.4604868833
totalforceref 0.553928
totalstressref 1.126626
totaltimeref +3.6563
etotref -30.92648470928617
etotperatomref -15.4632423546
totalforceref 0.564638
totalstressref 1.215697
totaltimeref +5.5098
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_len_trigo/result.ref
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@@ -1,5 +1,5 @@
etotref -30.91150736235756
etotperatomref -15.4557536812
totalforceref 0.553934
totalstressref 1.035650
totaltimeref +3.6851
etotref -30.91701568663496
etotperatomref -15.4585078433
totalforceref 0.564638
totalstressref 1.124692
totaltimeref +5.5228
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_oldedm/result.ref
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@@ -1,5 +1,5 @@
etotref -18.11805148765627
etotperatomref -9.0590257438
totalforceref 44.379294
totalstressref 78.642667
totaltimeref +3.8941
etotref -18.12206279865324
etotperatomref -9.0610313993
totalforceref 44.324152
totalstressref 78.718996
totaltimeref +5.7885
6 changes: 6 additions & 0 deletions tests/integrate/601_NO_TDDFT_H2_restart/restart/kpoints
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@@ -0,0 +1,6 @@
nkstot now = 1
KPT DirectX DirectY DirectZ Weight
1 0 0 0 1
nkstot = 1 ibzkpt
KPT DirectX DirectY DirectZ IBZ DirectX DirectY DirectZ
1 0 0 0 1 0 0 0
12 changes: 7 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_restart/result.ref
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@@ -1,5 +1,7 @@
etotref -18.06686250309962
etotperatomref -9.0334312515
totalforceref 35.297146
totalstressref 62.655472
totaltimeref +8.2247
etotref -18.06281562534108
etotperatomref -9.0314078127
totalforceref 35.324092
totalstressref 62.632014
totaltimeref +6.1024
+6.2997
+6.2593
10 changes: 5 additions & 5 deletions tests/integrate/601_NO_TDDFT_H2_taylor/result.ref
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@@ -1,5 +1,5 @@
etotref -17.65560405098635
etotperatomref -8.8278020255
totalforceref 26.351130
totalstressref 46.577654
totaltimeref +4.0140
etotref -17.66950569471270
etotperatomref -8.8347528474
totalforceref 26.535042
totalstressref 47.003244
totaltimeref +5.8190
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