| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_linres_issc_utils.F | 494 matrix_dso=matrix_dso, &
627 CALL cp_dbcsr_sm_fm_multiply(matrix_dso(ixyz)%matrix, mo_coeff, &
1002 CALL dbcsr_allocate_matrix_set(issc_env%matrix_dso, 3)
1003 …ALLOCATE (issc_env%matrix_dso(1)%matrix, issc_env%matrix_dso(2)%matrix, issc_env%matrix_dso(3)%mat…
1004 CALL dbcsr_copy(issc_env%matrix_dso(1)%matrix, issc_env%matrix_efg(1)%matrix, &
1006 CALL dbcsr_copy(issc_env%matrix_dso(2)%matrix, issc_env%matrix_efg(1)%matrix, &
1010 CALL dbcsr_set(issc_env%matrix_dso(1)%matrix, 0.0_dp)
1011 CALL dbcsr_set(issc_env%matrix_dso(2)%matrix, 0.0_dp)
1012 CALL dbcsr_set(issc_env%matrix_dso(3)%matrix, 0.0_dp)
1155 IF (ASSOCIATED(issc_env%matrix_dso)) THEN
[all …]
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| H A D | qs_linres_op.F | 455 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dso, matrix_efg, matrix_fc, & local
491 matrix_dso=matrix_dso, & !this is used only here alloc/dealloc here???
575 CALL dbcsr_set(matrix_dso(1)%matrix, 0.0_dp)
576 CALL dbcsr_set(matrix_dso(2)%matrix, 0.0_dp)
577 CALL dbcsr_set(matrix_dso(3)%matrix, 0.0_dp)
578 CALL rRc_xyz_ao(matrix_dso, qs_env, (/0.0_dp, 0.0_dp, 0.0_dp/), 1)
615 CALL cp_dbcsr_sm_fm_multiply(matrix_dso(idir)%matrix, mo_coeff, &
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| H A D | qs_linres_types.F | 143 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_efg, matrix_pso, matrix_dso, matrix_fc component
396 NULLIFY (issc_env%matrix_dso)
607 matrix_efg, matrix_pso, matrix_dso, matrix_fc) argument
627 POINTER :: matrix_efg, matrix_pso, matrix_dso, & local
650 IF (PRESENT(matrix_dso)) matrix_dso => issc_env%matrix_dso
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_linres_issc_utils.F | 494 matrix_dso=matrix_dso, &
627 CALL cp_dbcsr_sm_fm_multiply(matrix_dso(ixyz)%matrix, mo_coeff, &
1002 CALL dbcsr_allocate_matrix_set(issc_env%matrix_dso, 3)
1003 …ALLOCATE (issc_env%matrix_dso(1)%matrix, issc_env%matrix_dso(2)%matrix, issc_env%matrix_dso(3)%mat…
1004 CALL dbcsr_copy(issc_env%matrix_dso(1)%matrix, issc_env%matrix_efg(1)%matrix, &
1006 CALL dbcsr_copy(issc_env%matrix_dso(2)%matrix, issc_env%matrix_efg(1)%matrix, &
1010 CALL dbcsr_set(issc_env%matrix_dso(1)%matrix, 0.0_dp)
1011 CALL dbcsr_set(issc_env%matrix_dso(2)%matrix, 0.0_dp)
1012 CALL dbcsr_set(issc_env%matrix_dso(3)%matrix, 0.0_dp)
1155 IF (ASSOCIATED(issc_env%matrix_dso)) THEN
[all …]
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| H A D | qs_linres_op.F | 455 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_dso, matrix_efg, matrix_fc, & local
491 matrix_dso=matrix_dso, & !this is used only here alloc/dealloc here???
575 CALL dbcsr_set(matrix_dso(1)%matrix, 0.0_dp)
576 CALL dbcsr_set(matrix_dso(2)%matrix, 0.0_dp)
577 CALL dbcsr_set(matrix_dso(3)%matrix, 0.0_dp)
578 CALL rRc_xyz_ao(matrix_dso, qs_env, (/0.0_dp, 0.0_dp, 0.0_dp/), 1)
615 CALL cp_dbcsr_sm_fm_multiply(matrix_dso(idir)%matrix, mo_coeff, &
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| H A D | qs_linres_types.F | 143 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_efg, matrix_pso, matrix_dso, matrix_fc component
396 NULLIFY (issc_env%matrix_dso)
607 matrix_efg, matrix_pso, matrix_dso, matrix_fc) argument
627 POINTER :: matrix_efg, matrix_pso, matrix_dso, & local
650 IF (PRESENT(matrix_dso)) matrix_dso => issc_env%matrix_dso
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