diff --git a/src/trexio_utils.F b/src/trexio_utils.F index efc5ee2dd1..615fd13669 100644 --- a/src/trexio_utils.F +++ b/src/trexio_utils.F @@ -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)