| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_kind_orbitals.F | 1177 … INTEGER :: i, j, l, lm, n, ne, nexp_lpot, nexp_lsd, & local
1212 gth_atompot%nexp_lsd = 0
1237 nexp_lsd=nexp_lsd, &
1242 gth_atompot%nexp_lsd = nexp_lsd
1243 gth_atompot%alpha_lsd(1:nexp_lsd) = SQRT(0.5_dp/alpha_lsd(1:nexp_lsd))
1244 gth_atompot%nct_lsd(1:nexp_lsd) = nct_lsd(1:nexp_lsd)
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| H A D | qs_interactions.F | 81 maxl, n_local, nexp_lpot, nexp_lsd, nexp_ppl, nkind, nloc local
209 nexp_lsd=nexp_lsd, &
213 DO j = 1, nexp_lsd
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| H A D | atom_output.F | 681 DO k = 1, potential%gth_pot%nexp_lsd
782 WRITE (iw, '(A,I5)') " LSD ", gthpot%nexp_lsd
783 DO i = 1, gthpot%nexp_lsd
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| H A D | atom_types.F | 116 INTEGER :: nexp_lsd component
2626 potential%nexp_lsd = 0
2706 READ (line_att, *) potential%nexp_lsd
2707 DO ipot = 1, potential%nexp_lsd
2830 CALL parser_get_object(parser, potential%nexp_lsd)
2831 DO ipot = 1, potential%nexp_lsd
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| H A D | atom_operators.F | 405 DO k = 1, potential%gth_pot%nexp_lsd
478 DO k = 1, potential%gth_pot%nexp_lsd
558 DO k = 1, potential%gth_pot%nexp_lsd
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| H A D | atom_fit.F | 1716 DO j = 1, gthpot%nexp_lsd
1792 DO j = 1, gthpot%nexp_lsd
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_kind_orbitals.F | 1177 … INTEGER :: i, j, l, lm, n, ne, nexp_lpot, nexp_lsd, & local
1212 gth_atompot%nexp_lsd = 0
1237 nexp_lsd=nexp_lsd, &
1242 gth_atompot%nexp_lsd = nexp_lsd
1243 gth_atompot%alpha_lsd(1:nexp_lsd) = SQRT(0.5_dp/alpha_lsd(1:nexp_lsd))
1244 gth_atompot%nct_lsd(1:nexp_lsd) = nct_lsd(1:nexp_lsd)
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| H A D | qs_interactions.F | 84 maxl, maxnset, n_local, nexp_lpot, nexp_lsd, nexp_ppl, nkind, nloc local
212 nexp_lsd=nexp_lsd, &
216 DO j = 1, nexp_lsd
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| H A D | atom_output.F | 681 DO k = 1, potential%gth_pot%nexp_lsd
782 WRITE (iw, '(A,I5)') " LSD ", gthpot%nexp_lsd
783 DO i = 1, gthpot%nexp_lsd
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| H A D | atom_types.F | 116 INTEGER :: nexp_lsd component
2626 potential%nexp_lsd = 0
2706 READ (line_att, *) potential%nexp_lsd
2707 DO ipot = 1, potential%nexp_lsd
2830 CALL parser_get_object(parser, potential%nexp_lsd)
2831 DO ipot = 1, potential%nexp_lsd
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| H A D | atom_operators.F | 406 DO k = 1, potential%gth_pot%nexp_lsd
479 DO k = 1, potential%gth_pot%nexp_lsd
559 DO k = 1, potential%gth_pot%nexp_lsd
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| H A D | atom_fit.F | 1716 DO j = 1, gthpot%nexp_lsd
1792 DO j = 1, gthpot%nexp_lsd
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | external_potential_types.F | 150 INTEGER :: nexp_lsd component
849 lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, & argument
874 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lsd local
926 IF (PRESENT(nexp_lsd)) nexp_lsd = potential%nexp_lsd
1850 potential%nexp_lsd = 0
2063 READ (line_att, *) potential%nexp_lsd
2064 n = potential%nexp_lsd
2069 DO ipot = 1, potential%nexp_lsd
2169 CALL parser_get_object(parser, potential%nexp_lsd)
2170 n = potential%nexp_lsd
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | external_potential_types.F | 150 INTEGER :: nexp_lsd component
881 INTEGER, INTENT(OUT), OPTIONAL :: nexp_lsd local
933 IF (PRESENT(nexp_lsd)) nexp_lsd = potential%nexp_lsd
1858 potential%nexp_lsd = 0
2071 READ (line_att, *) potential%nexp_lsd
2072 n = potential%nexp_lsd
2077 DO ipot = 1, potential%nexp_lsd
2177 CALL parser_get_object(parser, potential%nexp_lsd)
2178 n = potential%nexp_lsd
2190 DO ipot = 1, potential%nexp_lsd
[all …]
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