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abacus_fixer
committed
Revert atom_pair.cpp and hcontainer.cpp splits
Revert commits 8797bb6, 03eebf1, 47194c3, d4f00b0, f429560. The class-level explicit instantiation definitions duplicated across the split TUs give one specialization more than one explicit instantiation definition in the program ([temp.explicit], IFNDR). Restore the upstream single-file layout for both files; the per-member instantiation pattern stays for the other split files.
1 parent 88c6d08 commit 2d980d3

14 files changed

Lines changed: 539 additions & 627 deletions

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‎source/source_estate/module_dm/test/CMakeLists.txt‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -13,8 +13,8 @@ AddTest(
1313
LIBS parameter base device cell_info
1414
SOURCES test_dm_io.cpp ../density_matrix.cpp ../density_matrix_io.cpp
1515
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/base_matrix.cpp
16-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_insert.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_math.cpp
17-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_kernels.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_output.cpp
16+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp
17+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp
1818
${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp
1919

2020
)
@@ -24,8 +24,8 @@ AddTest(
2424
LIBS parameter base device
2525
SOURCES test_dm_constructor.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp
2626
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/base_matrix.cpp
27-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_insert.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_math.cpp
28-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_kernels.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_output.cpp
27+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp
28+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp
2929
${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp
3030
)
3131

@@ -34,8 +34,8 @@ AddTest(
3434
LIBS parameter base device
3535
SOURCES test_dm_r_init.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp
3636
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/base_matrix.cpp
37-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_insert.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_math.cpp
38-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_kernels.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_output.cpp
37+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp
38+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp
3939
${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp
4040
)
4141

@@ -44,7 +44,7 @@ AddTest(
4444
LIBS parameter base device
4545
SOURCES test_cal_dm_r.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp
4646
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/base_matrix.cpp
47-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_insert.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer_math.cpp
48-
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_kernels.cpp ${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair_output.cpp
47+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/hcontainer.cpp
48+
${ABACUS_SOURCE_DIR}/source_hamilt/module_hcontainer/atom_pair.cpp
4949
${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp
5050
)

‎source/source_hamilt/module_gint/test/CMakeLists.txt‎

Lines changed: 2 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -13,9 +13,8 @@ AddTest(
1313
tmp_mocks.cpp
1414
../gint_common.cpp
1515
../../../source_hamilt/module_hcontainer/base_matrix.cpp
16-
../../../source_hamilt/module_hcontainer/hcontainer.cpp ../../../source_hamilt/module_hcontainer/hcontainer_insert.cpp
17-
../../../source_hamilt/module_hcontainer/hcontainer_math.cpp
18-
../../../source_hamilt/module_hcontainer/atom_pair.cpp ../../../source_hamilt/module_hcontainer/atom_pair_kernels.cpp ../../../source_hamilt/module_hcontainer/atom_pair_output.cpp
16+
../../../source_hamilt/module_hcontainer/hcontainer.cpp
17+
../../../source_hamilt/module_hcontainer/atom_pair.cpp
1918
../../../source_basis/module_ao/parallel_orbitals.cpp
2019
)
2120

‎source/source_hamilt/module_hcontainer/CMakeLists.txt‎

Lines changed: 0 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -3,11 +3,7 @@ if(ENABLE_LCAO)
33
list(APPEND objects
44
base_matrix.cpp
55
atom_pair.cpp
6-
atom_pair_kernels.cpp
7-
atom_pair_output.cpp
86
hcontainer.cpp
9-
hcontainer_insert.cpp
10-
hcontainer_math.cpp
117
output_hcontainer.cpp
128
read_hcontainer.cpp
139
func_folding.cpp

‎source/source_hamilt/module_hcontainer/atom_pair.cpp‎

Lines changed: 256 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,7 @@
11
#include "atom_pair.h"
22
#include <complex>
33
#include <cassert>
4+
#include "source_base/module_external/blas_connector.h"
45

56
namespace hamilt
67
{
@@ -585,6 +586,261 @@ void AtomPair<T>::merge_to_gamma()
585586
this->values.push_back(tmp);
586587
}
587588

589+
template <typename T>
590+
void AtomPair<T>::add_from_matrix(const std::complex<T>* hk,
591+
const int ld_hk,
592+
const std::complex<T>& kphase,
593+
const int hk_type)
594+
{
595+
// Only works for R_index[0], which is (0,0,0)
596+
const BaseMatrix<T>& matrix = values[0];
597+
T* hr_tmp = matrix.get_pointer();
598+
const std::complex<T>* hk_tmp = hk;
599+
const T* hk_real_pointer = nullptr;
600+
const T* hk_imag_pointer = nullptr;
601+
const int ld_hk_2 = ld_hk * 2;
602+
// row major
603+
if (hk_type == 0)
604+
{
605+
hk_tmp += this->row_ap * ld_hk + this->col_ap;
606+
for (int mu = 0; mu < this->row_size; mu++)
607+
{
608+
hk_real_pointer = (T*)hk_tmp;
609+
hk_imag_pointer = hk_real_pointer+1;
610+
BlasConnector::axpy(this->col_size, kphase.real(), hk_real_pointer, 2, hr_tmp, 1);
611+
BlasConnector::axpy(this->col_size, -kphase.imag(), hk_imag_pointer, 2, hr_tmp, 1);
612+
hk_tmp += ld_hk;
613+
hr_tmp += this->col_size;
614+
}
615+
}
616+
// column major
617+
else if (hk_type == 1)
618+
{
619+
hk_tmp += this->col_ap * ld_hk + this->row_ap;
620+
for (int mu = 0; mu < this->row_size; mu++)
621+
{
622+
hk_real_pointer = (T*)hk_tmp;
623+
hk_imag_pointer = hk_real_pointer+1;
624+
BlasConnector::axpy(this->col_size, kphase.real(), hk_real_pointer, ld_hk_2, hr_tmp, 1);
625+
BlasConnector::axpy(this->col_size, -kphase.imag(), hk_imag_pointer, ld_hk_2, hr_tmp, 1);
626+
hk_tmp ++;
627+
hr_tmp += this->col_size;
628+
}
629+
}
630+
}
631+
632+
// add_from_matrix
633+
template <typename T>
634+
void AtomPair<T>::add_from_matrix(const T* hk, const int ld_hk, const T& kphase, const int hk_type)
635+
{
636+
// Only works for R_index[0], which is (0,0,0)
637+
const BaseMatrix<T>& matrix = values[0];
638+
T* hr_tmp = matrix.get_pointer();
639+
const T* hk_tmp = hk;
640+
// row major
641+
if (hk_type == 0)
642+
{
643+
hk_tmp += this->row_ap * ld_hk + this->col_ap;
644+
for (int mu = 0; mu < this->row_size; mu++)
645+
{
646+
BlasConnector::axpy(this->col_size, kphase, hk_tmp, 1, hr_tmp, 1);
647+
hk_tmp += ld_hk;
648+
hr_tmp += this->col_size;
649+
}
650+
}
651+
// column major
652+
else if (hk_type == 1)
653+
{
654+
hk_tmp += this->col_ap * ld_hk + this->row_ap;
655+
for (int mu = 0; mu < this->row_size; mu++)
656+
{
657+
BlasConnector::axpy(this->col_size, kphase, hk_tmp, ld_hk, hr_tmp, 1);
658+
++hk_tmp;
659+
hr_tmp += this->col_size;
660+
}
661+
}
662+
}
663+
664+
// add_from_matrix with explicit R_index - thread-safe version
665+
template <typename T>
666+
void AtomPair<T>::add_from_matrix(const int R_index,
667+
const std::complex<T>* hk,
668+
const int ld_hk,
669+
const std::complex<T>& kphase,
670+
const int hk_type)
671+
{
672+
const BaseMatrix<T>& matrix = values[R_index];
673+
T* hr_tmp = matrix.get_pointer();
674+
const std::complex<T>* hk_tmp = hk;
675+
const T* hk_real_pointer = nullptr;
676+
const T* hk_imag_pointer = nullptr;
677+
const int ld_hk_2 = ld_hk * 2;
678+
// row major
679+
if (hk_type == 0)
680+
{
681+
hk_tmp += this->row_ap * ld_hk + this->col_ap;
682+
for (int mu = 0; mu < this->row_size; mu++)
683+
{
684+
hk_real_pointer = (T*)hk_tmp;
685+
hk_imag_pointer = hk_real_pointer+1;
686+
BlasConnector::axpy(this->col_size, kphase.real(), hk_real_pointer, 2, hr_tmp, 1);
687+
BlasConnector::axpy(this->col_size, -kphase.imag(), hk_imag_pointer, 2, hr_tmp, 1);
688+
hk_tmp += ld_hk;
689+
hr_tmp += this->col_size;
690+
}
691+
}
692+
// column major
693+
else if (hk_type == 1)
694+
{
695+
hk_tmp += this->col_ap * ld_hk + this->row_ap;
696+
for (int mu = 0; mu < this->row_size; mu++)
697+
{
698+
hk_real_pointer = (T*)hk_tmp;
699+
hk_imag_pointer = hk_real_pointer+1;
700+
BlasConnector::axpy(this->col_size, kphase.real(), hk_real_pointer, ld_hk_2, hr_tmp, 1);
701+
BlasConnector::axpy(this->col_size, -kphase.imag(), hk_imag_pointer, ld_hk_2, hr_tmp, 1);
702+
hk_tmp ++;
703+
hr_tmp += this->col_size;
704+
}
705+
}
706+
}
707+
708+
// add_from_matrix with explicit R_index - thread-safe version
709+
template <typename T>
710+
void AtomPair<T>::add_from_matrix(const int R_index,
711+
const T* hk,
712+
const int ld_hk,
713+
const T& kphase,
714+
const int hk_type)
715+
{
716+
const BaseMatrix<T>& matrix = values[R_index];
717+
T* hr_tmp = matrix.get_pointer();
718+
const T* hk_tmp = hk;
719+
// row major
720+
if (hk_type == 0)
721+
{
722+
hk_tmp += this->row_ap * ld_hk + this->col_ap;
723+
for (int mu = 0; mu < this->row_size; mu++)
724+
{
725+
BlasConnector::axpy(this->col_size, kphase, hk_tmp, 1, hr_tmp, 1);
726+
hk_tmp += ld_hk;
727+
hr_tmp += this->col_size;
728+
}
729+
}
730+
// column major
731+
else if (hk_type == 1)
732+
{
733+
hk_tmp += this->col_ap * ld_hk + this->row_ap;
734+
for (int mu = 0; mu < this->row_size; mu++)
735+
{
736+
BlasConnector::axpy(this->col_size, kphase, hk_tmp, ld_hk, hr_tmp, 1);
737+
++hk_tmp;
738+
hr_tmp += this->col_size;
739+
}
740+
}
741+
}
742+
743+
// add_to_matrix with explicit R_index - thread-safe version
744+
template <typename T>
745+
void AtomPair<T>::add_to_matrix(const int R_index,
746+
std::complex<T>* hk,
747+
const int ld_hk,
748+
const std::complex<T>& kphase,
749+
const int hk_type) const
750+
{
751+
const BaseMatrix<T>& matrix = values[R_index];
752+
T* hr_tmp = matrix.get_pointer();
753+
std::complex<T>* hk_tmp = hk;
754+
T* hk_real_pointer = nullptr;
755+
T* hk_imag_pointer = nullptr;
756+
const int ld_hk_2 = ld_hk * 2;
757+
// row major
758+
if (hk_type == 0)
759+
{
760+
hk_tmp += this->row_ap * ld_hk + this->col_ap;
761+
for (int mu = 0; mu < this->row_size; mu++)
762+
{
763+
hk_real_pointer = (T*)hk_tmp;
764+
hk_imag_pointer = hk_real_pointer+1;
765+
BlasConnector::axpy(this->col_size, kphase.real(), hr_tmp, 1, hk_real_pointer, 2);
766+
BlasConnector::axpy(this->col_size, kphase.imag(), hr_tmp, 1, hk_imag_pointer, 2);
767+
hk_tmp += ld_hk;
768+
hr_tmp += this->col_size;
769+
}
770+
}
771+
// column major
772+
else if (hk_type == 1)
773+
{
774+
hk_tmp += this->col_ap * ld_hk + this->row_ap;
775+
for (int mu = 0; mu < this->row_size; mu++)
776+
{
777+
hk_real_pointer = (T*)hk_tmp;
778+
hk_imag_pointer = hk_real_pointer+1;
779+
BlasConnector::axpy(this->col_size, kphase.real(), hr_tmp, 1, hk_real_pointer, ld_hk_2);
780+
BlasConnector::axpy(this->col_size, kphase.imag(), hr_tmp, 1, hk_imag_pointer, ld_hk_2);
781+
hk_tmp ++;
782+
hr_tmp += this->col_size;
783+
}
784+
}
785+
}
786+
787+
// add_to_matrix with explicit R_index - thread-safe version
788+
template <typename T>
789+
void AtomPair<T>::add_to_matrix(const int R_index,
790+
T* hk,
791+
const int ld_hk,
792+
const T& kphase,
793+
const int hk_type) const
794+
{
795+
const BaseMatrix<T>& matrix = values[R_index];
796+
T* hr_tmp = matrix.get_pointer();
797+
T* hk_tmp = hk;
798+
// row major
799+
if (hk_type == 0)
800+
{
801+
hk_tmp += this->row_ap * ld_hk + this->col_ap;
802+
for (int mu = 0; mu < this->row_size; mu++)
803+
{
804+
BlasConnector::axpy(this->col_size, kphase, hr_tmp, 1, hk_tmp, 1);
805+
hk_tmp += ld_hk;
806+
hr_tmp += this->col_size;
807+
}
808+
}
809+
// column major
810+
else if (hk_type == 1)
811+
{
812+
hk_tmp += this->col_ap * ld_hk + this->row_ap;
813+
for (int mu = 0; mu < this->row_size; mu++)
814+
{
815+
BlasConnector::axpy(this->col_size, kphase, hr_tmp, 1, hk_tmp, ld_hk);
816+
++hk_tmp;
817+
hr_tmp += this->col_size;
818+
}
819+
}
820+
}
821+
822+
// add_to_array with explicit R_index - thread-safe version
823+
template <typename T>
824+
void AtomPair<T>::add_to_array(const int R_index, T* array, const T& kphase) const
825+
{
826+
const BaseMatrix<T>& matrix = values[R_index];
827+
for (int i = 0; i < this->row_size * this->col_size; i++)
828+
{
829+
array[i] += matrix.get_pointer()[i] * kphase;
830+
}
831+
}
832+
833+
// add_to_array with explicit R_index - thread-safe version
834+
template <typename T>
835+
void AtomPair<T>::add_to_array(const int R_index, std::complex<T>* array, const std::complex<T>& kphase) const
836+
{
837+
const BaseMatrix<T>& matrix = values[R_index];
838+
for (int i = 0; i < this->row_size * this->col_size; i++)
839+
{
840+
array[i] += matrix.get_pointer()[i] * kphase;
841+
}
842+
}
843+
588844
template <typename T>
589845
std::tuple<std::vector<int>, T*> AtomPair<T>::get_matrix_values(int ir) const
590846
{
@@ -657,10 +913,6 @@ size_t AtomPair<T>::get_memory_size() const
657913
}
658914

659915
// T of AtomPair can be double, float, or std::complex<double>
660-
// explicit class-level instantiation for the remaining methods.
661-
// Note: add_from_matrix, add_to_matrix, add_to_array methods are
662-
// separately instantiated in atom_pair_kernels.cpp and atom_pair_output.cpp
663-
// to keep their definitions there (out-of-line).
664916
template class AtomPair<float>;
665917
template class AtomPair<double>;
666918
template class AtomPair<std::complex<double>>;

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