/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | core_ppl.F | 356 … 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 …]
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H A D | atom_kind_orbitals.F | 1177 … 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
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H A D | qs_interactions.F | 81 maxl, n_local, nexp_lpot, nexp_lsd, nexp_ppl, nkind, nloc local 193 nexp_lpot=nexp_lpot, & 197 DO j = 1, nexp_lpot
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H A D | atom_output.F | 669 DO k = 1, potential%gth_pot%nexp_lpot 775 WRITE (iw, '(A,I5)') " LPOT", gthpot%nexp_lpot 776 DO i = 1, gthpot%nexp_lpot
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H A D | atom_types.F | 122 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
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H A D | atom_operators.F | 394 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
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H A D | atom_fit.F | 1733 DO j = 1, gthpot%nexp_lpot 1808 DO j = 1, gthpot%nexp_lpot
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H A D | atom_utils.F | 846 DO j = 1, gthpot%nexp_lpot
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | core_ppl.F | 337 … 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 …]
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H A D | atom_kind_orbitals.F | 1177 … 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
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H A D | qs_interactions.F | 84 maxl, maxnset, n_local, nexp_lpot, nexp_lsd, nexp_ppl, nkind, nloc local 197 nexp_lpot=nexp_lpot, & 201 DO j = 1, nexp_lpot
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H A D | atom_output.F | 669 DO k = 1, potential%gth_pot%nexp_lpot 775 WRITE (iw, '(A,I5)') " LPOT", gthpot%nexp_lpot 776 DO i = 1, gthpot%nexp_lpot
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H A D | atom_types.F | 122 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
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H A D | atom_operators.F | 395 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
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H A D | atom_fit.F | 1733 DO j = 1, gthpot%nexp_lpot 1808 DO j = 1, gthpot%nexp_lpot
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H A D | atom_utils.F | 846 DO j = 1, gthpot%nexp_lpot
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 156 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 156 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 …]
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