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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcore_ppl.F356 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, &
359 nexp_ppl = nexp_lpot + 1
360 alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
361 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
362 DO i = 1, nexp_lpot
700 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
701 CPASSERT(nexp_lpot < nexp_max)
702 nexp_ppl = nexp_lpot + 1
703 alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
704 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
[all …]
H A Datom_kind_orbitals.F1177 … INTEGER :: i, j, l, lm, n, ne, nexp_lpot, nexp_lsd, & local
1211 gth_atompot%nexp_lpot = 0
1220 nexp_lpot=nexp_lpot, &
1225 gth_atompot%nexp_lpot = nexp_lpot
1226 gth_atompot%alpha_lpot(1:nexp_lpot) = SQRT(0.5_dp/alpha_lpot(1:nexp_lpot))
1227 gth_atompot%nct_lpot(1:nexp_lpot) = nct_lpot(1:nexp_lpot)
1228 DO j = 1, nexp_lpot
1245 DO j = 1, nexp_lpot
H A Dqs_interactions.F81 maxl, n_local, nexp_lpot, nexp_lsd, nexp_ppl, nkind, nloc local
193 nexp_lpot=nexp_lpot, &
197 DO j = 1, nexp_lpot
H A Datom_output.F669 DO k = 1, potential%gth_pot%nexp_lpot
775 WRITE (iw, '(A,I5)') " LPOT", gthpot%nexp_lpot
776 DO i = 1, gthpot%nexp_lpot
H A Datom_types.F122 INTEGER :: nexp_lpot component
2625 potential%nexp_lpot = 0
2670 READ (line_att, *) potential%nexp_lpot
2671 DO ipot = 1, potential%nexp_lpot
2806 CALL parser_get_object(parser, potential%nexp_lpot)
2807 DO ipot = 1, potential%nexp_lpot
H A Datom_operators.F394 DO k = 1, potential%gth_pot%nexp_lpot
467 DO k = 1, potential%gth_pot%nexp_lpot
537 DO k = 1, potential%gth_pot%nexp_lpot
H A Datom_fit.F1733 DO j = 1, gthpot%nexp_lpot
1808 DO j = 1, gthpot%nexp_lpot
H A Datom_utils.F846 DO j = 1, gthpot%nexp_lpot
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcore_ppl.F337 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
339 nexp_ppl = nexp_lpot + 1
340 alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
341 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
342 DO i = 1, nexp_lpot
651 … nexp_lpot=nexp_lpot, alpha_lpot=alpha_lpot, nct_lpot=nct_lpot, cval_lpot=cval_lpot)
652 CPASSERT(nexp_lpot < nexp_max)
653 nexp_ppl = nexp_lpot + 1
654 alpha_ppl(2:nexp_lpot + 1) = alpha_lpot(1:nexp_lpot)
655 nct_ppl(2:nexp_lpot + 1) = nct_lpot(1:nexp_lpot)
[all …]
H A Datom_kind_orbitals.F1177 … INTEGER :: i, j, l, lm, n, ne, nexp_lpot, nexp_lsd, & local
1211 gth_atompot%nexp_lpot = 0
1220 nexp_lpot=nexp_lpot, &
1225 gth_atompot%nexp_lpot = nexp_lpot
1226 gth_atompot%alpha_lpot(1:nexp_lpot) = SQRT(0.5_dp/alpha_lpot(1:nexp_lpot))
1227 gth_atompot%nct_lpot(1:nexp_lpot) = nct_lpot(1:nexp_lpot)
1228 DO j = 1, nexp_lpot
1245 DO j = 1, nexp_lpot
H A Dqs_interactions.F84 maxl, maxnset, n_local, nexp_lpot, nexp_lsd, nexp_ppl, nkind, nloc local
197 nexp_lpot=nexp_lpot, &
201 DO j = 1, nexp_lpot
H A Datom_output.F669 DO k = 1, potential%gth_pot%nexp_lpot
775 WRITE (iw, '(A,I5)') " LPOT", gthpot%nexp_lpot
776 DO i = 1, gthpot%nexp_lpot
H A Datom_types.F122 INTEGER :: nexp_lpot component
2625 potential%nexp_lpot = 0
2670 READ (line_att, *) potential%nexp_lpot
2671 DO ipot = 1, potential%nexp_lpot
2806 CALL parser_get_object(parser, potential%nexp_lpot)
2807 DO ipot = 1, potential%nexp_lpot
H A Datom_operators.F395 DO k = 1, potential%gth_pot%nexp_lpot
468 DO k = 1, potential%gth_pot%nexp_lpot
538 DO k = 1, potential%gth_pot%nexp_lpot
H A Datom_fit.F1733 DO j = 1, gthpot%nexp_lpot
1808 DO j = 1, gthpot%nexp_lpot
H A Datom_utils.F846 DO j = 1, gthpot%nexp_lpot
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F156 INTEGER :: nexp_lpot component
848 lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, & argument
869 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lpot local
920 IF (PRESENT(nexp_lpot)) nexp_lpot = potential%nexp_lpot
1848 potential%nexp_lpot = 0
2012 READ (line_att, *) potential%nexp_lpot
2013 n = potential%nexp_lpot
2020 DO ipot = 1, potential%nexp_lpot
2099 CALL parser_get_object(parser, potential%nexp_lpot)
2100 n = potential%nexp_lpot
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F156 INTEGER :: nexp_lpot component
876 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lpot local
927 IF (PRESENT(nexp_lpot)) nexp_lpot = potential%nexp_lpot
1856 potential%nexp_lpot = 0
2020 READ (line_att, *) potential%nexp_lpot
2021 n = potential%nexp_lpot
2028 DO ipot = 1, potential%nexp_lpot
2107 CALL parser_get_object(parser, potential%nexp_lpot)
2108 n = potential%nexp_lpot
2120 DO ipot = 1, potential%nexp_lpot
[all …]