| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_tdp_kernel.F | 79 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: xc_ker local
177 CALL rcs_xc(xc_ker(1)%matrix, xc_ker(2)%matrix, contr1_int, dist, blk_size, &
182 CALL sc_os_xc(xc_ker(3)%matrix, contr1_int, dist, blk_size, donor_state, &
187 CALL ondiag_sf_os_xc(xc_ker(4)%matrix, contr1_int, dist, blk_size, donor_state, &
278 SUBROUTINE sc_os_xc(xc_ker, contr1_int_PQ, dist, blk_size, donor_state, xas_tdp_env, & argument
281 TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker local
380 CALL dbcsr_create(xc_ker, name="SC OS XC KERNEL", matrix_type="S", dist=dist, &
382 CALL dbcsr_complete_redistribute(work_mat, xc_ker)
408 TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker local
471 CALL dbcsr_create(xc_ker, name="ON-DIAG SF OS XC KERNEL", matrix_type="S", dist=dist, &
[all …]
|
| H A D | xas_tdp_utils.F | 169 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ex_ker, xc_ker local
177 NULLIFY (sc_matrix_tdp, sf_matrix_tdp, ex_ker, xc_ker)
236 CALL dbcsr_allocate_matrix_set(xc_ker, 4)
237 ALLOCATE (xc_ker(1)%matrix, xc_ker(2)%matrix, xc_ker(3)%matrix, xc_ker(4)%matrix)
238 CALL kernel_coulomb_xc(matrix_b, xc_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
239 matrix_c_sg => xc_ker(1)%matrix; matrix_c_tp => xc_ker(2)%matrix
240 matrix_c_sc => xc_ker(3)%matrix; matrix_c_sf => xc_ker(4)%matrix
418 CALL dbcsr_deallocate_matrix_set(xc_ker)
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_kernel.F | 81 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: xc_ker local
179 CALL rcs_xc(xc_ker(1)%matrix, xc_ker(2)%matrix, contr1_int, dist, blk_size, &
184 CALL sc_os_xc(xc_ker(3)%matrix, contr1_int, dist, blk_size, donor_state, &
189 CALL ondiag_sf_os_xc(xc_ker(4)%matrix, contr1_int, dist, blk_size, donor_state, &
280 SUBROUTINE sc_os_xc(xc_ker, contr1_int_PQ, dist, blk_size, donor_state, xas_tdp_env, & argument
283 TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker local
382 CALL dbcsr_create(xc_ker, name="SC OS XC KERNEL", matrix_type="S", dist=dist, &
384 CALL dbcsr_complete_redistribute(work_mat, xc_ker)
410 TYPE(dbcsr_type), INTENT(INOUT) :: xc_ker local
473 CALL dbcsr_create(xc_ker, name="ON-DIAG SF OS XC KERNEL", matrix_type="S", dist=dist, &
[all …]
|
| H A D | xas_tdp_utils.F | 226 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ex_ker, xc_ker local
234 NULLIFY (sc_matrix_tdp, sf_matrix_tdp, ex_ker, xc_ker)
293 CALL dbcsr_allocate_matrix_set(xc_ker, 4)
294 ALLOCATE (xc_ker(1)%matrix, xc_ker(2)%matrix, xc_ker(3)%matrix, xc_ker(4)%matrix)
295 CALL kernel_coulomb_xc(matrix_b, xc_ker, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
296 matrix_c_sg => xc_ker(1)%matrix; matrix_c_tp => xc_ker(2)%matrix
297 matrix_c_sc => xc_ker(3)%matrix; matrix_c_sf => xc_ker(4)%matrix
475 CALL dbcsr_deallocate_matrix_set(xc_ker)
|