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Searched refs:cavity_mat (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_cdft_types.F86 DIMENSION(:, :, :) :: cavity_mat component
286 NULLIFY (becke_control%cavity_mat)
329 IF (ASSOCIATED(becke_control%cavity_mat)) &
330 DEALLOCATE (becke_control%cavity_mat)
H A Dqs_cdft_methods.F657 IF (.NOT. ASSOCIATED(becke_control%cavity_mat)) THEN
698 DO k = LBOUND(becke_control%cavity_mat, 1), UBOUND(becke_control%cavity_mat, 1)
699 DO j = LBOUND(becke_control%cavity_mat, 2), UBOUND(becke_control%cavity_mat, 2)
700 DO i = LBOUND(becke_control%cavity_mat, 3), UBOUND(becke_control%cavity_mat, 3)
702 IF (becke_control%cavity_mat(k, j, i) < eps_cavity) CYCLE
865 … becke_control%cavity_mat, eps_cavity)*dvol
1087 … becke_control%cavity_mat, becke_control%eps_cavity)*dvol
H A Dqs_ks_methods.F749 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
752 DEALLOCATE (cdft_control%becke_control%cavity_mat)
H A Dqs_scf.F1129 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1132 DEALLOCATE (cdft_control%becke_control%cavity_mat)
H A Dmixed_cdft_methods.F728 ALLOCATE (cdft_control_target%becke_control%cavity_mat(bo(1, 1):bo(2, 1), &
731 cdft_control_target%becke_control%cavity_mat = 0.0_dp
734 … cdft_control_target%becke_control%cavity_mat(recvbuffer(j)%imap(1):recvbuffer(j)%imap(2), &
749 cdft_control_target%becke_control%cavity_mat(INDEX(1):INDEX(2), &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_cdft_types.F86 DIMENSION(:, :, :) :: cavity_mat component
286 NULLIFY (becke_control%cavity_mat)
329 IF (ASSOCIATED(becke_control%cavity_mat)) &
330 DEALLOCATE (becke_control%cavity_mat)
H A Dqs_cdft_methods.F656 IF (.NOT. ASSOCIATED(becke_control%cavity_mat)) THEN
697 DO k = LBOUND(becke_control%cavity_mat, 1), UBOUND(becke_control%cavity_mat, 1)
698 DO j = LBOUND(becke_control%cavity_mat, 2), UBOUND(becke_control%cavity_mat, 2)
699 DO i = LBOUND(becke_control%cavity_mat, 3), UBOUND(becke_control%cavity_mat, 3)
701 IF (becke_control%cavity_mat(k, j, i) < eps_cavity) CYCLE
864 … becke_control%cavity_mat, eps_cavity)*dvol
1086 … becke_control%cavity_mat, becke_control%eps_cavity)*dvol
H A Dqs_ks_methods.F734 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
737 DEALLOCATE (cdft_control%becke_control%cavity_mat)
H A Dqs_scf.F1095 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1098 DEALLOCATE (cdft_control%becke_control%cavity_mat)
H A Dmixed_cdft_methods.F727 ALLOCATE (cdft_control_target%becke_control%cavity_mat(bo(1, 1):bo(2, 1), &
730 cdft_control_target%becke_control%cavity_mat = 0.0_dp
733 … cdft_control_target%becke_control%cavity_mat(recvbuffer(j)%imap(1):recvbuffer(j)%imap(2), &
748 cdft_control_target%becke_control%cavity_mat(INDEX(1):INDEX(2), &