Searched refs:cavity_mat (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_cdft_types.F | 86 DIMENSION(:, :, :) :: cavity_mat component 286 NULLIFY (becke_control%cavity_mat) 329 IF (ASSOCIATED(becke_control%cavity_mat)) & 330 DEALLOCATE (becke_control%cavity_mat)
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H A D | qs_cdft_methods.F | 657 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
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H A D | qs_ks_methods.F | 749 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN 752 DEALLOCATE (cdft_control%becke_control%cavity_mat)
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H A D | qs_scf.F | 1129 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN 1132 DEALLOCATE (cdft_control%becke_control%cavity_mat)
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H A D | mixed_cdft_methods.F | 728 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), &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_cdft_types.F | 86 DIMENSION(:, :, :) :: cavity_mat component 286 NULLIFY (becke_control%cavity_mat) 329 IF (ASSOCIATED(becke_control%cavity_mat)) & 330 DEALLOCATE (becke_control%cavity_mat)
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H A D | qs_cdft_methods.F | 656 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
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H A D | qs_ks_methods.F | 734 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN 737 DEALLOCATE (cdft_control%becke_control%cavity_mat)
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H A D | qs_scf.F | 1095 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN 1098 DEALLOCATE (cdft_control%becke_control%cavity_mat)
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H A D | mixed_cdft_methods.F | 727 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), &
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