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Fix: Sign problem in DeePKS cal_pdm(). #6082

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Merged
mohanchen merged 7 commits into from
Mar 31, 2025
Merged

Fix: Sign problem in DeePKS cal_pdm(). #6082

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bce3cf2
Add HR precalc functions for DeePKS and fix some bugs.
ErjieWu Mar 26, 2025
96d0d7d
Merge branch 'develop' of https://github.com/ErjieWu/abacus-develop i…
ErjieWu Mar 27, 2025
8fccc4e
Remove and combine some files in DeePKS.
ErjieWu Mar 27, 2025
f256cc8
Fix wrong function position.
ErjieWu Mar 27, 2025
10ebcca
Merge branch 'develop' of https://github.com/ErjieWu/abacus-develop i…
ErjieWu Mar 27, 2025
16760a4
Merge branch 'develop' of https://github.com/ErjieWu/abacus-develop i…
ErjieWu Mar 31, 2025
ad6647d
Fix: sign problem in DeePKS.
ErjieWu Mar 31, 2025
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6 changes: 3 additions & 3 deletions source/module_hamilt_lcao/module_deepks/deepks_force.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -102,9 +102,9 @@ void DeePKS_domain::cal_f_delta(const std::vector<std::vector<TK>>& dm,
int dRz = 0;
if constexpr (std::is_same<TK, std::complex<double>>::value) // for multi-k
{
dRx = dR2.x - dR1.x;
dRy = dR2.y - dR1.y;
dRz = dR2.z - dR1.z;
dRx = dR1.x - dR2.x;
dRy = dR1.y - dR2.y;
dRz = dR1.z - dR2.z;
}
ModuleBase::Vector3<double> dR(dRx, dRy, dRz);

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9 changes: 5 additions & 4 deletions source/module_hamilt_lcao/module_deepks/deepks_fpre.cpp
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Expand Up @@ -70,14 +70,15 @@ void DeePKS_domain::cal_gdmx(const int lmaxd,
int dRz = 0;
if constexpr (std::is_same<TK, std::complex<double>>::value)
{
dRx = (dR2 - dR1).x;
dRy = (dR2 - dR1).y;
dRz = (dR2 - dR1).z;
dRx = (dR1 - dR2).x;
dRy = (dR1 - dR2).y;
dRz = (dR1 - dR2).z;
}
ModuleBase::Vector3<double> dR(dRx, dRy, dRz);

hamilt::AtomPair<double> dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv);
dm_pair.allocate(nullptr, 1);
dm_pair.allocate(nullptr, true);
// not support nspin = 2 now
for (int ik = 0; ik < nks; ik++)
{
TK kphase = TK(0);
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8 changes: 4 additions & 4 deletions source/module_hamilt_lcao/module_deepks/deepks_orbpre.cpp
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Expand Up @@ -197,15 +197,15 @@ void DeePKS_domain::cal_orbital_precalc(const std::vector<TH>& dm_hl,
{
hamilt::AtomPair<double> dm_pair(ibt1,
ibt2,
(dR2 - dR1).x,
(dR2 - dR1).y,
(dR2 - dR1).z,
(dR1 - dR2).x,
(dR1 - dR2).y,
(dR1 - dR2).z,
&pv);

dm_pair.allocate(&dm_array[ik * row_size * col_size], 0);

const double arg
= -(kvec_d[ik] * ModuleBase::Vector3<double>(dR2 - dR1)) * ModuleBase::TWO_PI;
= -(kvec_d[ik] * ModuleBase::Vector3<double>(dR1 - dR2)) * ModuleBase::TWO_PI;

double sinp, cosp;

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51 changes: 33 additions & 18 deletions source/module_hamilt_lcao/module_deepks/deepks_pdm.cpp
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Expand Up @@ -273,36 +273,51 @@ void DeePKS_domain::cal_pdm(bool& init_pdm,
}
}
// prepare DM from DMR
std::vector<double> dm_array(row_size * col_size, 0.0);
const double* dm_current = nullptr;
int dRx = 0, dRy = 0, dRz = 0;
if constexpr (std::is_same<TK, std::complex<double>>::value)
{
dRx = dR2.x - dR1.x;
dRy = dR2.y - dR1.y;
dRz = dR2.z - dR1.z;
dRx = dR1.x - dR2.x;
dRy = dR1.y - dR2.y;
dRz = dR1.z - dR2.z;
}
// dm_k
ModuleBase::Vector3<double> dR(dRx, dRy, dRz);

hamilt::AtomPair<double> dm_pair(ibt1, ibt2, dRx, dRy, dRz, &pv);
dm_pair.allocate(nullptr, true);
auto dm_k = dm->get_DMK_vector();
const int nrow = pv.nrow;
for (int ir = 0; ir < row_size; ir++)

if constexpr (std::is_same<TK, double>::value) // for gamma-only
{
for (int is = 0; is < dm_k.size(); is++)
{
if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver))
{
dm_pair.add_from_matrix(dm_k[is].data(), pv.get_row_size(), 1.0, 1);
}
else
{
dm_pair.add_from_matrix(dm_k[is].data(), pv.get_col_size(), 1.0, 0);
}
}
}
else // for multi-k
{
for (int ic = 0; ic < col_size; ic++)
for (int ik = 0; ik < dm_k.size(); ik++)
{
int iglob = (pv.atom_begin_row[ibt1] + ir) + nrow * (pv.atom_begin_col[ibt2] + ic);
int iloc = ir * col_size + ic;
std::complex<double> tmp = 0.0;
for(int ik = 0; ik < dm_k.size(); ik++) // dm_k.size() == _nk * _nspin
const double arg = -(kvec_d[ik] * dR) * ModuleBase::TWO_PI;
const std::complex<double> kphase = std::complex<double>(cos(arg), sin(arg));
if (ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER(PARAM.inp.ks_solver))
{
dm_pair.add_from_matrix(dm_k[ik].data(), pv.get_row_size(), kphase, 1);
}
else
{
const double arg = (kvec_d[ik] * ModuleBase::Vector3<double>(dR1 - dR2)) * ModuleBase::TWO_PI;
const std::complex<double> kphase = std::complex<double>(cos(arg), sin(arg));
tmp += dm_k[ik][iglob] * kphase;
dm_pair.add_from_matrix(dm_k[ik].data(), pv.get_col_size(), kphase, 0);
}
dm_array[iloc] += tmp.real();
}
}

dm_current = dm_array.data();
const double* dm_current = dm_pair.get_pointer();
// use s_2t and dm_current to get g_1dmt
// dgemm_: C = alpha * A * B + beta * C
// C = g_1dmt, A = dm_current, B = s_2t
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6 changes: 3 additions & 3 deletions source/module_hamilt_lcao/module_deepks/deepks_spre.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -78,9 +78,9 @@ void DeePKS_domain::cal_gdmepsl(const int lmaxd,
int dRz = 0;
if constexpr (std::is_same<TK, std::complex<double>>::value)
{
dRx = (dR2 - dR1).x;
dRy = (dR2 - dR1).y;
dRz = (dR2 - dR1).z;
dRx = (dR1 - dR2).x;
dRy = (dR1 - dR2).y;
dRz = (dR1 - dR2).z;
}
ModuleBase::Vector3<double> dR(dRx, dRy, dRz);

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4 changes: 2 additions & 2 deletions source/module_hamilt_lcao/module_hcontainer/atom_pair.cpp
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Expand Up @@ -701,7 +701,7 @@ void AtomPair<T>::add_from_matrix(const std::complex<T>* hk,
hk_real_pointer = (T*)hk_tmp;
hk_imag_pointer = hk_real_pointer+1;
BlasConnector::axpy(this->col_size, kphase.real(), hk_real_pointer, 2, hr_tmp, 1);
BlasConnector::axpy(this->col_size, kphase.imag(), hk_imag_pointer, 2, hr_tmp, 1);
BlasConnector::axpy(this->col_size, -kphase.imag(), hk_imag_pointer, 2, hr_tmp, 1);
hk_tmp += ld_hk;
hr_tmp += this->col_size;
}
Expand All @@ -715,7 +715,7 @@ void AtomPair<T>::add_from_matrix(const std::complex<T>* hk,
hk_real_pointer = (T*)hk_tmp;
hk_imag_pointer = hk_real_pointer+1;
BlasConnector::axpy(this->col_size, kphase.real(), hk_real_pointer, ld_hk_2, hr_tmp, 1);
BlasConnector::axpy(this->col_size, kphase.imag(), hk_imag_pointer, ld_hk_2, hr_tmp, 1);
BlasConnector::axpy(this->col_size, -kphase.imag(), hk_imag_pointer, ld_hk_2, hr_tmp, 1);
hk_tmp ++;
hr_tmp += this->col_size;
}
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8 changes: 4 additions & 4 deletions tests/deepks/603_NO_deepks_H2O_multik/result.ref
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
etotref -466.8143178204656
etotperatomref -155.6047726068
totalforceref 10.244182
totaltimeref 7.52
etotref -466.8999964506086
etotperatomref -155.6333321502
totalforceref 10.047085
totaltimeref 6.22