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Remove overlap and KS matrix dump

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Stefano Battaglia 2025-12-18 13:34:32 +01:00 • committed by Matthias Krack
parent aa463e24fc
commit 740ab355e2
1 changed files with 2 additions and 58 deletions
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60
src/trexio_utils.F
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@ -100,8 +100,7 @@ MODULE trexio_utils
trexio_write_mo_class, trexio_write_mo_coefficient, &
trexio_read_mo_class, trexio_read_mo_coefficient, &
trexio_write_mo_coefficient_im, trexio_write_mo_k_point, &
trexio_write_mo_type, trexio_write_ao_1e_int_overlap, &
trexio_write_ao_1e_int_core_hamiltonian
trexio_write_mo_type
#endif
#include "./base/base_uses.f90"
@ -155,7 +154,6 @@ CONTAINS
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_mo_coeff, fm_dummy, fm_mo_coeff_im
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_ks
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: label
@ -182,8 +180,7 @@ CONTAINS
sgf_coefficients
REAL(KIND=dp), DIMENSION(:), POINTER :: wkp, norm_cgf
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: coord, mo_coefficient, mo_coefficient_im, &
mos_sgf, temp, dEdP, ao_overlap, ao_ks_matrix, &
Sloc
mos_sgf, dEdP, Sloc
REAL(KIND=dp), DIMENSION(:, :), POINTER :: zetas, data_block, xkp
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
@ -742,59 +739,6 @@ CONTAINS
CPASSERT(icgf_atom == ncgf_atom)
END DO
! write overlap and kohn_sham matrix
CALL get_qs_env(qs_env, do_kpoints=do_kpoints, dft_control=dft_control)
nspins = dft_control%nspins
IF ((nspins == 1) .AND. (.NOT. do_kpoints)) THEN
CALL get_qs_env(qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks, blacs_env=blacs_env)
CALL cp_fm_struct_create(fm_struct, para_env=para_env, context=blacs_env, &
nrow_global=ao_num, ncol_global=ao_num)
CALL cp_fm_create(fm_dummy, fm_struct)
CALL cp_fm_struct_release(fm_struct)
ALLOCATE (temp(ao_num, ao_num))
ALLOCATE (ao_overlap(ao_num, ao_num))
ALLOCATE (ao_ks_matrix(ao_num, ao_num))
temp(:, :) = 0.0_dp
ao_overlap(:, :) = 0.0_dp
ao_ks_matrix(:, :) = 0.0_dp
! store the overlap
CALL cp_fm_set_all(fm_dummy, 0.0_dp)
CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_dummy)
CALL cp_fm_get_submatrix(fm_dummy, temp)
DO i = 1, ao_num
DO j = 1, ao_num
ao_overlap(i, j) = temp(cp2k_to_trexio_ang_mom(i), cp2k_to_trexio_ang_mom(j))
END DO
END DO
! store the KS matrix abusing the core hamiltonian container
temp(:, :) = 0.0_dp
CALL cp_fm_set_all(fm_dummy, 0.0_dp)
CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, fm_dummy)
CALL cp_fm_get_submatrix(fm_dummy, temp)
DO i = 1, ao_num
DO j = 1, ao_num
ao_ks_matrix(i, j) = temp(cp2k_to_trexio_ang_mom(i), cp2k_to_trexio_ang_mom(j))
END DO
END DO
IF (ionode) THEN
rc = trexio_write_ao_1e_int_overlap(f, ao_overlap)
CALL trexio_error(rc)
rc = trexio_write_ao_1e_int_core_hamiltonian(f, ao_ks_matrix)
CALL trexio_error(rc)
END IF
CALL cp_fm_release(fm_dummy)
NULLIFY (fm_struct)
DEALLOCATE (ao_overlap)
DEALLOCATE (ao_ks_matrix)
DEALLOCATE (temp)
END IF
IF (ionode) THEN
rc = trexio_write_ao_shell(f, ao_shell)
CALL trexio_error(rc)