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Searched refs:nct_lpot (Results 1 – 18 of 18) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcore_ppl.F114 nct_lpot, npgfa, npgfb, nsgfa, nsgfb local
356 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, &
361 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
363 cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
583 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa local
700 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
704 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
706 cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
H A Dqs_interactions.F83 INTEGER, DIMENSION(:), POINTER :: nct_lpot, nct_lsd, nprj, nprj_ppnl local
195 nct_lpot=nct_lpot, &
198 DO i = 1, nct_lpot(j)
H A Datom_output.F671 "CX=", (potential%gth_pot%cval_lpot(i, k), i=1, potential%gth_pot%nct_lpot(k))
777 WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%alpha_lpot(i), gthpot%nct_lpot(i), &
778 (gthpot%cval_lpot(j, i), j=1, gthpot%nct_lpot(i))
H A Datom_kind_orbitals.F1179 INTEGER, DIMENSION(:), POINTER :: nct_lpot, nct_lsd, nct_nlcc, nppnl, & local
1222 nct_lpot=nct_lpot, &
1227 gth_atompot%nct_lpot(1:nexp_lpot) = nct_lpot(1:nexp_lpot)
H A Datom_types.F124 INTEGER, DIMENSION(10) :: nct_lpot component
2677 READ (line_att, *) potential%nct_lpot(ipot)
2679 DO ic = 1, potential%nct_lpot(ipot)
2809 CALL parser_get_object(parser, potential%nct_lpot(ipot))
2810 DO ic = 1, potential%nct_lpot(ipot)
H A Datom_operators.F395 DO i = 1, potential%gth_pot%nct_lpot(k)
468 DO i = 1, potential%gth_pot%nct_lpot(k)
539 DO i = 1, potential%gth_pot%nct_lpot(k)
H A Datom_fit.F1736 DO i = 1, gthpot%nct_lpot(j)
1811 DO i = 1, gthpot%nct_lpot(j)
H A Datom_utils.F850 n = gthpot%nct_lpot(j)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcore_ppl.F111 nct_lpot, npgfa, npgfb, nsgfa, nsgfb local
337 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
341 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
343 cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
546 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, nct_lpot, npgfa, nsgfa local
651 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
655 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
657 cval_ppl(1:nct_lpot(i), i + 1) = cval_lpot(1:nct_lpot(i), i)
H A Dqs_interactions.F86 INTEGER, DIMENSION(:), POINTER :: nct_lpot, nct_lsd, nprj, nprj_ppnl local
199 nct_lpot=nct_lpot, &
202 DO i = 1, nct_lpot(j)
H A Datom_output.F671 "CX=", (potential%gth_pot%cval_lpot(i, k), i=1, potential%gth_pot%nct_lpot(k))
777 WRITE (iw, '(F20.14,I8,5F20.14)') gthpot%alpha_lpot(i), gthpot%nct_lpot(i), &
778 (gthpot%cval_lpot(j, i), j=1, gthpot%nct_lpot(i))
H A Datom_kind_orbitals.F1179 INTEGER, DIMENSION(:), POINTER :: nct_lpot, nct_lsd, nct_nlcc, nppnl, & local
1222 nct_lpot=nct_lpot, &
1227 gth_atompot%nct_lpot(1:nexp_lpot) = nct_lpot(1:nexp_lpot)
H A Datom_types.F124 INTEGER, DIMENSION(10) :: nct_lpot component
2677 READ (line_att, *) potential%nct_lpot(ipot)
2679 DO ic = 1, potential%nct_lpot(ipot)
2809 CALL parser_get_object(parser, potential%nct_lpot(ipot))
2810 DO ic = 1, potential%nct_lpot(ipot)
H A Datom_operators.F396 DO i = 1, potential%gth_pot%nct_lpot(k)
469 DO i = 1, potential%gth_pot%nct_lpot(k)
540 DO i = 1, potential%gth_pot%nct_lpot(k)
H A Datom_fit.F1736 DO i = 1, gthpot%nct_lpot(j)
1811 DO i = 1, gthpot%nct_lpot(j)
H A Datom_utils.F850 n = gthpot%nct_lpot(j)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F158 INTEGER, DIMENSION(:), POINTER :: nct_lpot component
408 NULLIFY (potential%nct_lpot)
588 DEALLOCATE (potential%nct_lpot)
878 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lpot local
929 IF (PRESENT(nct_lpot)) nct_lpot => potential%nct_lpot
2026 CALL reallocate(potential%nct_lpot, 1, n)
2037 DO ic = 1, potential%nct_lpot(ipot)
2125 DO ic = 1, potential%nct_lpot(ipot)
3161 IF (ASSOCIATED(pot_in%nct_lpot)) THEN
3162 ALLOCATE (pot_out%nct_lpot(LBOUND(pot_in%nct_lpot, 1):UBOUND(pot_in%nct_lpot, 1)))
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F158 INTEGER, DIMENSION(:), POINTER :: nct_lpot component
401 NULLIFY (potential%nct_lpot)
581 DEALLOCATE (potential%nct_lpot)
871 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nct_lpot local
922 IF (PRESENT(nct_lpot)) nct_lpot => potential%nct_lpot
2018 CALL reallocate(potential%nct_lpot, 1, n)
2027 READ (line_att, *) potential%nct_lpot(ipot)
2029 DO ic = 1, potential%nct_lpot(ipot)
2103 CALL reallocate(potential%nct_lpot, 1, n)
2117 DO ic = 1, potential%nct_lpot(ipot)
[all …]