| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_kinetic.F | 88 SUBROUTINE build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, & argument
96 POINTER :: matrixkp_t local
111 CALL build_kinetic_matrix_low(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, &
131 SUBROUTINE build_kinetic_matrix_low(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, & argument
138 POINTER :: matrixkp_t local
196 ELSEIF (PRESENT(matrixkp_t)) THEN
226 CALL dbcsr_allocate_matrix_set(matrixkp_t, 1, nimg)
227 CALL create_sab_matrix(ks_env, matrixkp_t, matrix_name, basis_set_list, basis_set_list, &
346 CALL dbcsr_get_block_p(matrix=matrixkp_t(1, ic)%matrix, &
455 CALL dbcsr_finalize(matrixkp_t(1, ic)%matrix)
[all …]
|
| H A D | qs_core_hamiltonian.F | 284 CALL build_kinetic_matrix(ks_env, matrixkp_t=matrix_t, &
311 CALL build_kinetic_matrix(ks_env, matrixkp_t=matrix_t, &
599 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_s, matrixkp_t local
656 CALL get_qs_env(qs_env, kinetic_kp=matrixkp_t)
657 IF (ASSOCIATED(matrixkp_t)) THEN
658 DO ic = 1, SIZE(matrixkp_t, 2)
659 … CALL cp_dbcsr_write_sparse_matrix(matrixkp_t(1, ic)%matrix, 4, after, qs_env, para_env, &
674 CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h, kinetic_kp=matrixkp_t)
680 CALL dbcsr_add(matrix_v(1)%matrix, matrixkp_t(1, 1)%matrix, &
|
| H A D | qs_ks_methods.F | 1166 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_t, rho_ao_kp local
1172 NULLIFY (energy, rho, dft_control, rho_ao_kp, matrixkp_t, matrixkp_h)
1178 kinetic_kp=matrixkp_t, &
1186 IF (ASSOCIATED(matrixkp_t)) &
1187 CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
|
| H A D | energy_corrections.F | 429 CALL build_kinetic_matrix(ks_env, matrixkp_t=ec_env%matrix_t, &
705 CALL build_kinetic_matrix(ks_env, matrixkp_t=scrm, &
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_kinetic.F | 89 SUBROUTINE build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, & argument
97 POINTER :: matrixkp_t local
146 ELSEIF (PRESENT(matrixkp_t)) THEN
180 CALL dbcsr_allocate_matrix_set(matrixkp_t, 1, nimg)
181 CALL create_sab_matrix(ks_env, matrixkp_t, matrix_name, basis_set_list, basis_set_list, &
284 CALL dbcsr_get_block_p(matrix=matrixkp_t(1, ic)%matrix, &
369 CALL dbcsr_finalize(matrixkp_t(1, ic)%matrix)
371 CALL dbcsr_filter(matrixkp_t(1, ic)%matrix, eps_filter)
|
| H A D | qs_core_hamiltonian.F | 284 CALL build_kinetic_matrix(ks_env, matrixkp_t=matrix_t, &
313 CALL build_kinetic_matrix(ks_env, matrixkp_t=matrix_t, &
601 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_s, matrixkp_t local
658 CALL get_qs_env(qs_env, kinetic_kp=matrixkp_t)
659 IF (ASSOCIATED(matrixkp_t)) THEN
660 DO ic = 1, SIZE(matrixkp_t, 2)
661 … CALL cp_dbcsr_write_sparse_matrix(matrixkp_t(1, ic)%matrix, 4, after, qs_env, para_env, &
676 CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h, kinetic_kp=matrixkp_t)
682 CALL dbcsr_add(matrix_v(1)%matrix, matrixkp_t(1, 1)%matrix, &
|
| H A D | qs_ks_methods.F | 1146 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_t, rho_ao_kp local
1152 NULLIFY (energy, rho, dft_control, rho_ao_kp, matrixkp_t, matrixkp_h)
1158 kinetic_kp=matrixkp_t, &
1166 IF (ASSOCIATED(matrixkp_t)) &
1167 CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
|
| H A D | kg_energy_corrections.F | 265 CALL build_kinetic_matrix(ks_env, matrixkp_t=ec_env%matrix_t, &
|