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Dump overlap matrix in trexio

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Stefano Battaglia 2025-12-10 15:37:49 +01:00 • committed by Matthias Krack
parent f7b30401bb
commit 2bcb5bcd76
1 changed files with 28 additions and 2 deletions
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30
src/trexio_utils.F
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@ -99,7 +99,7 @@ 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_mo_type, trexio_write_ao_1e_int_overlap
#endif
#include "./base/base_uses.f90"
@ -151,7 +151,9 @@ CONTAINS
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(cp_fm_struct_type), POINTER :: fm_struct
TYPE(cp_fm_type) :: fm_mo_coeff, fm_dummy, fm_mo_coeff_im
TYPE(cp_fm_type), POINTER :: fm_overlap
TYPE(dbcsr_iterator_type) :: iter
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: label
@ -177,7 +179,7 @@ CONTAINS
mo_occupation
REAL(KIND=dp), DIMENSION(:), POINTER :: wkp, norm_cgf
REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: coord, mo_coefficient, mo_coefficient_im, &
mos_sgf, diag_nsgf, diag_ncgf, temp, dEdP
mos_sgf, diag_nsgf, diag_ncgf, temp, dEdP, ao_overlap
REAL(KIND=dp), DIMENSION(:, :), POINTER :: zetas, data_block, xkp
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: gcc
@ -728,6 +730,30 @@ CONTAINS
CPASSERT(icgf == ncgf)
END DO
! write overlap
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, 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)
ALLOCATE(fm_overlap)
CALL cp_fm_create(fm_overlap, fm_struct)
CALL cp_fm_set_all(fm_overlap, 0.0_dp)
CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_overlap)
ALLOCATE (ao_overlap(ao_num, ao_num))
ao_overlap(:,:) = 0.0_dp
CALL cp_fm_get_submatrix(fm_overlap, ao_overlap)
IF (ionode) THEN
rc = trexio_write_ao_1e_int_overlap(f, ao_overlap)
CALL trexio_error(rc)
END IF
DEALLOCATE(ao_overlap)
DEALLOCATE(fm_overlap)
END IF
IF (ionode) THEN
rc = trexio_write_ao_shell(f, ao_shell)
CALL trexio_error(rc)