/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | core_ppl.F | 114 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)
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H A D | qs_interactions.F | 83 INTEGER, DIMENSION(:), POINTER :: nct_lpot, nct_lsd, nprj, nprj_ppnl local 195 nct_lpot=nct_lpot, & 198 DO i = 1, nct_lpot(j)
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H A D | atom_output.F | 671 "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))
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H A D | atom_kind_orbitals.F | 1179 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)
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H A D | atom_types.F | 124 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)
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H A D | atom_operators.F | 395 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)
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H A D | atom_fit.F | 1736 DO i = 1, gthpot%nct_lpot(j) 1811 DO i = 1, gthpot%nct_lpot(j)
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H A D | atom_utils.F | 850 n = gthpot%nct_lpot(j)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | core_ppl.F | 111 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)
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H A D | qs_interactions.F | 86 INTEGER, DIMENSION(:), POINTER :: nct_lpot, nct_lsd, nprj, nprj_ppnl local 199 nct_lpot=nct_lpot, & 202 DO i = 1, nct_lpot(j)
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H A D | atom_output.F | 671 "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))
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H A D | atom_kind_orbitals.F | 1179 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)
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H A D | atom_types.F | 124 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)
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H A D | atom_operators.F | 396 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)
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H A D | atom_fit.F | 1736 DO i = 1, gthpot%nct_lpot(j) 1811 DO i = 1, gthpot%nct_lpot(j)
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H A D | atom_utils.F | 850 n = gthpot%nct_lpot(j)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 158 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 158 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 …]
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