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Merged
ESROAMER merged 2 commits into from
Jul 5, 2024
Merged

length gague current and test. #1

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13496ca
Length gague current
ESROAMER Jul 4, 2024
1c6253f
Add tests
ESROAMER Jul 4, 2024
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1 change: 1 addition & 0 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -501,6 +501,7 @@ OBJS_LCAO=DM_gamma.o\
norm_psi.o\
propagator.o\
td_velocity.o\
td_current.o\
snap_psibeta_half_tddft.o\
upsi.o\
FORCE_STRESS.o\
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7 changes: 2 additions & 5 deletions source/module_esolver/esolver_ks_lcao_tddft.cpp
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Expand Up @@ -401,17 +401,14 @@ void ESolver_KS_LCAO_TDDFT::after_scf(const int istep) {
}
if (TD_Velocity::out_current == true)
{
elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM
= dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(this->p_hamilt);
elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
ModuleIO::write_current(istep,
this->psi,
pelec,
kv,
two_center_bundle_.overlap_orb.get(),
tmp_DM->get_paraV_pointer(),
this->RA,
p_ham_lcao->getSR()); // mohan add 2024-04-02
this->RA); // mohan add 2024-04-02
}
ESolver_KS_LCAO<std::complex<double>, double>::after_scf(istep);
}
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3 changes: 1 addition & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
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Expand Up @@ -339,11 +339,10 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
// TDDFT_velocity_gague
if (TD_Velocity::tddft_velocity)
{
elecstate::H_TDDFT_pw::update_At();
if(!TD_Velocity::init_vecpot_file) elecstate::H_TDDFT_pw::update_At();
Operator<TK>* td_ekinetic = new TDEkinetic<OperatorLCAO<TK, TR>>(LM_in,
this->hR,
&(this->getHk(LM_in)),
this->sR,
kv,
&GlobalC::ucell,
&GlobalC::GridD,
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33 changes: 15 additions & 18 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp
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Expand Up @@ -17,13 +17,12 @@ template <typename TK, typename TR>
TDEkinetic<OperatorLCAO<TK, TR>>::TDEkinetic(LCAO_Matrix* LM_in,
hamilt::HContainer<TR>* hR_in,
std::vector<TK>* hK_in,
hamilt::HContainer<TR>* SR_in,
const K_Vectors* kv_in,
const UnitCell* ucell_in,
Grid_Driver* GridD_in,
const Parallel_Orbitals* paraV,
const TwoCenterIntegrator* intor)
: SR(SR_in), kv(kv_in), OperatorLCAO<TK, TR>(LM_in, kv_in->kvec_d, hR_in, hK_in), intor_(intor)
: kv(kv_in), OperatorLCAO<TK, TR>(LM_in, kv_in->kvec_d, hR_in, hK_in), intor_(intor)
{
this->LM = LM_in;
this->ucell = ucell_in;
Expand All @@ -44,18 +43,18 @@ TDEkinetic<OperatorLCAO<TK, TR>>::~TDEkinetic()
}
// term A^2*S
template <typename TK, typename TR>
void TDEkinetic<OperatorLCAO<TK, TR>>::td_ekinetic_scalar(std::complex<double>* Hloc, TR* Sloc, int nnr)
void TDEkinetic<OperatorLCAO<TK, TR>>::td_ekinetic_scalar(std::complex<double>* Hloc, TR overlap, int nnr)
{
return;
}
// term A^2*S
template <>
void TDEkinetic<OperatorLCAO<std::complex<double>, double>>::td_ekinetic_scalar(std::complex<double>* Hloc,
double* Sloc,
double overlap,
int nnr)
{
// the correction term A^2/2 , 4.0 due to the unit transformation
std::complex<double> tmp = {cart_At.norm2() * Sloc[nnr] / 4.0, 0};
std::complex<double> tmp = {cart_At.norm2() * overlap, 0};
Hloc[nnr] += tmp;
return;
}
Expand All @@ -69,7 +68,7 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::td_ekinetic_grad(std::complex<double>* Hl
//∇ refer to the integral ∫𝜙(𝑟)𝜕/𝜕𝑟𝜙(𝑟−𝑅)𝑑𝑟,but abacus only provide the integral of ∫𝜙(𝑟)𝜕/𝜕R𝜙(𝑟−𝑅)𝑑𝑟. An extra
//minus must be counted in. The final term is iA dot ∇R
std::complex<double> tmp = {0, grad_overlap * cart_At};
Hloc[nnr] += tmp;
Hloc[nnr] += tmp * 2.0;
return;
}

Expand Down Expand Up @@ -102,22 +101,20 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::calculate_HR()
ModuleBase::Vector3<double> dtau = this->ucell->cal_dtau(iat1, iat2, R_index2);

hamilt::BaseMatrix<std::complex<double>>* tmp = this->hR_tmp->find_matrix(iat1, iat2, R_index2);
hamilt::BaseMatrix<TR>* tmps = this->SR->find_matrix(iat1, iat2, R_index2);
if (tmp != nullptr)
{
if (TD_Velocity::out_current)
{
std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};
for (int i = 0; i < 3; i++)
{
tmp_c[i]
= td_velocity.get_current_term_pointer(i)->find_matrix(iat1, iat2, R_index2)->get_pointer();
tmp_c[i] = td_velocity.get_current_term_pointer(i)->find_matrix(iat1, iat2, R_index2)->get_pointer();
}
this->cal_HR_IJR(iat1, iat2, paraV, dtau, tmp->get_pointer(), tmp_c, tmps->get_pointer());
this->cal_HR_IJR(iat1, iat2, paraV, dtau, tmp->get_pointer(), tmp_c);
}
else
{
this->cal_HR_IJR(iat1, iat2, paraV, dtau, tmp->get_pointer(), nullptr, tmps->get_pointer());
this->cal_HR_IJR(iat1, iat2, paraV, dtau, tmp->get_pointer(), nullptr);
}
}
else
Expand All @@ -135,8 +132,7 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::cal_HR_IJR(const int& iat1,
const Parallel_Orbitals* paraV,
const ModuleBase::Vector3<double>& dtau,
std::complex<double>* data_pointer,
std::complex<double>** data_pointer_c,
TR* s_pointer)
std::complex<double>** data_pointer_c)
{
const LCAO_Orbitals& orb = LCAO_Orbitals::get_const_instance();
// ---------------------------------------------
Expand Down Expand Up @@ -171,6 +167,7 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::cal_HR_IJR(const int& iat1,
// calculate the Ekinetic matrix for each pair of orbitals
// ---------------------------------------------
double grad[3] = {0, 0, 0};
double overlap = 0;
auto row_indexes = paraV->get_indexes_row(iat1);
auto col_indexes = paraV->get_indexes_col(iat2);
const int step_trace = col_indexes.size() + 1;
Expand All @@ -195,17 +192,16 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::cal_HR_IJR(const int& iat1,
int M2 = (m2 % 2 == 0) ? -m2 / 2 : (m2 + 1) / 2;

// calculate <psi|∇R|psi>, which equals to -<psi|∇r|psi>.
intor_->calculate(T1, L1, N1, M1, T2, L2, N2, M2, dtau * this->ucell->lat0, nullptr, grad);
intor_->calculate(T1, L1, N1, M1, T2, L2, N2, M2, dtau * this->ucell->lat0, &overlap, grad);
ModuleBase::Vector3<double> grad_overlap(grad[0], grad[1], grad[2]);

for (int ipol = 0; ipol < npol; ipol++)
{
// key change
td_ekinetic_scalar(data_pointer, s_pointer, ipol * step_trace);
td_ekinetic_scalar(data_pointer, overlap, ipol * step_trace);
td_ekinetic_grad(data_pointer, ipol * step_trace, grad_overlap);
}
data_pointer += npol;
s_pointer += npol;
// current grad part
if (data_pointer_c != nullptr)
{
Expand All @@ -216,13 +212,14 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::cal_HR_IJR(const int& iat1,
// part of Momentum operator, -i∇r,used to calculate the current
// here is actually i∇R
data_pointer_c[dir][ipol * step_trace] += std::complex<double>(0, grad_overlap[dir]);
// part of Momentum operator, eA,used to calculate the current
data_pointer_c[dir][ipol * step_trace] += std::complex<double>(overlap * cart_At[dir], 0);
}
data_pointer_c[dir] += npol;
}
}
}
data_pointer += (npol - 1) * col_indexes.size();
s_pointer += (npol - 1) * col_indexes.size();
if (data_pointer_c != nullptr)
{
for (int dir = 0; dir < 3; dir++)
Expand All @@ -236,7 +233,7 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::init_td(void)
{
TD_Velocity::td_vel_op = &td_velocity;
// calculate At in cartesian coorinates.
td_velocity.cal_cart_At(this->ucell->a1, this->ucell->a2, this->ucell->a3, elecstate::H_TDDFT_pw::At);
td_velocity.cal_cart_At(elecstate::H_TDDFT_pw::At);
this->cart_At = td_velocity.cart_At;
std::cout << "cart_At: " << cart_At[0] << " " << cart_At[1] << " " << cart_At[2] << std::endl;
}
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6 changes: 2 additions & 4 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.h
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Expand Up @@ -36,7 +36,6 @@ class TDEkinetic<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
TDEkinetic<OperatorLCAO<TK, TR>>(LCAO_Matrix* LM_in,
hamilt::HContainer<TR>* hR_in,
std::vector<TK>* hK_in,
hamilt::HContainer<TR>* SR_in,
const K_Vectors* kv_in,
const UnitCell* ucell_in,
Grid_Driver* GridD_in,
Expand Down Expand Up @@ -70,8 +69,7 @@ class TDEkinetic<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
const Parallel_Orbitals* paraV,
const ModuleBase::Vector3<double>& dtau,
std::complex<double>* data_pointer,
std::complex<double>** data_pointer_c,
TR* s_pointer);
std::complex<double>** data_pointer_c);

/**
* @brief calculate the ekinetic matrix correction term in tddft with specific <I,J,R> atom-pairs
Expand All @@ -94,7 +92,7 @@ class TDEkinetic<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>

const K_Vectors* kv;
/// @brief correction term iA⋅∇
void td_ekinetic_scalar(std::complex<double>* Hloc, TR* Sloc, int nnr);
void td_ekinetic_scalar(std::complex<double>* Hloc, TR Sloc, int nnr);
/// @brief correction term A^2*S
void td_ekinetic_grad(std::complex<double>* Hloc, int nnr, ModuleBase::Vector3<double> grad_overlap);

Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp
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Expand Up @@ -198,7 +198,7 @@ void hamilt::TDNonlocal<hamilt::OperatorLCAO<TK, TR>>::calculate_HR()
atom1->iw2n[iw1],
tau0 * this->ucell->lat0,
T0,
cart_At / 2.0,
cart_At,
TD_Velocity::out_current);
for (int dir = 0; dir < nlm_dim; dir++)
{
Expand Down Expand Up @@ -412,7 +412,7 @@ void hamilt::TDNonlocal<hamilt::OperatorLCAO<TK, TR>>::contributeHR()
static_cast<OperatorLCAO<TK, TR>*>(this->next_sub_op)->set_HR_fixed(this->hR_tmp);
}
// calculate the values in hR_tmp
this->calculate_HR();
//this->calculate_HR();
this->hR_tmp_done = true;
}
ModuleBase::timer::tick("TDNonlocal", "contributeHR");
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1 change: 1 addition & 0 deletions source/module_hamilt_lcao/module_tddft/CMakeLists.txt
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Expand Up @@ -8,6 +8,7 @@ if(ENABLE_LCAO)
propagator.cpp
upsi.cpp
td_velocity.cpp
td_current.cpp
snap_psibeta_half_tddft.cpp
)

Expand Down
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