/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_sgp.F | 43 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal => Null() component 373 ALLOCATE (sgp_pot%c_nonlocal(nl, nl, 0:ecp_pot%lmax)) 426 sgp_pot%c_nonlocal(1:nl, 1:nl, l) = cmat(1:nl, 1:nl) 563 ALLOCATE (sgp_pot%c_nonlocal(nl, nl, 0:upf_pot%l_max)) 613 sgp_pot%c_nonlocal(1:nl, 1:nl, la) = cmat(1:nl, 1:nl) 618 sgp_pot%c_nonlocal = sgp_pot%c_nonlocal/SQRT(fourpi) 641 ALLOCATE (sgp_pot%c_nonlocal(nl, nl, 0:sgp_pot%lmax)) 694 sgp_pot%c_nonlocal(1:nl, 1:nl, la) = cmat(1:nl, 1:nl) 699 sgp_pot%c_nonlocal = sgp_pot%c_nonlocal/SQRT(fourpi) 766 IF (ASSOCIATED(sgp_pot%c_nonlocal)) DEALLOCATE (sgp_pot%c_nonlocal) [all …]
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H A D | qs_interactions.F | 94 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal local 271 a_nonlocal=a_nonlocal, c_nonlocal=c_nonlocal) 275 cval = MAXVAL(ABS(c_nonlocal(i, :, l)))
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H A D | qs_kind_types.F | 2239 c_nl(:, :, :) = sgppot%c_nonlocal(:, :, :) 2240 …et_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonlocal=c_nl) 2296 c_nl(:, :, :) = sgppot%c_nonlocal(:, :, :) 2297 …et_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonlocal=c_nl)
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H A D | sap_kind_types.F | 473 c_nl => spotential(kkind)%sgp_potential%c_nonlocal
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H A D | core_ppnl.F | 320 c_nl => spotential(kkind)%sgp_potential%c_nonlocal
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H A D | atom_kind_orbitals.F | 1309 n_nonlocal=n, a_nonlocal=ap, h_nonlocal=hhp, c_nonlocal=ccp) 1318 sgp_atompot%c_nonlocal(1:n, 1:n, 0:lm) = ccp(1:n, 1:n, 0:lm)
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H A D | atom_operators.F | 773 c = potential%sgp_pot%c_nonlocal(j, i, l)
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H A D | atom_types.F | 155 REAL(KIND=dp), DIMENSION(nmax, nmax, 0:lmat) :: c_nonlocal component
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_sgp.F | 43 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal => Null() component 373 ALLOCATE (sgp_pot%c_nonlocal(nl, nl, 0:ecp_pot%lmax)) 426 sgp_pot%c_nonlocal(1:nl, 1:nl, l) = cmat(1:nl, 1:nl) 563 ALLOCATE (sgp_pot%c_nonlocal(nl, nl, 0:upf_pot%l_max)) 613 sgp_pot%c_nonlocal(1:nl, 1:nl, la) = cmat(1:nl, 1:nl) 618 sgp_pot%c_nonlocal = sgp_pot%c_nonlocal/SQRT(fourpi) 641 ALLOCATE (sgp_pot%c_nonlocal(nl, nl, 0:sgp_pot%lmax)) 694 sgp_pot%c_nonlocal(1:nl, 1:nl, la) = cmat(1:nl, 1:nl) 699 sgp_pot%c_nonlocal = sgp_pot%c_nonlocal/SQRT(fourpi) 766 IF (ASSOCIATED(sgp_pot%c_nonlocal)) DEALLOCATE (sgp_pot%c_nonlocal) [all …]
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H A D | qs_interactions.F | 97 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal local 272 a_nonlocal=a_nonlocal, c_nonlocal=c_nonlocal) 276 cval = MAXVAL(ABS(c_nonlocal(i, :, l)))
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H A D | qs_kind_types.F | 2252 c_nl(:, :, :) = sgppot%c_nonlocal(:, :, :) 2253 …et_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonlocal=c_nl) 2309 c_nl(:, :, :) = sgppot%c_nonlocal(:, :, :) 2310 …et_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonlocal=c_nl)
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H A D | core_ppnl.F | 279 c_nl => spotential(kkind)%sgp_potential%c_nonlocal
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H A D | atom_kind_orbitals.F | 1309 n_nonlocal=n, a_nonlocal=ap, h_nonlocal=hhp, c_nonlocal=ccp) 1317 sgp_atompot%c_nonlocal(1:n, 1:n, 0:lm) = ccp(1:n, 1:n, 0:lm)
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H A D | atom_operators.F | 774 c = potential%sgp_pot%c_nonlocal(j, i, l)
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H A D | atom_types.F | 155 REAL(KIND=dp), DIMENSION(nmax, nmax, 0:lmat) :: c_nonlocal component
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 443 NULLIFY (potential%c_nonlocal) 638 IF (ASSOCIATED(potential%c_nonlocal)) THEN 639 DEALLOCATE (potential%c_nonlocal) 1073 IF (PRESENT(c_nonlocal)) c_nonlocal => potential%c_nonlocal 1346 cn => potential%c_nonlocal 2814 IF (PRESENT(c_nonlocal)) potential%c_nonlocal => c_nonlocal 3234 IF (ASSOCIATED(pot_in%c_nonlocal)) THEN 3235 ALLOCATE (pot_out%c_nonlocal(LBOUND(pot_in%c_nonlocal, 1):UBOUND(pot_in%c_nonlocal, 1), & 3236 LBOUND(pot_in%c_nonlocal, 2):UBOUND(pot_in%c_nonlocal, 2), & 3237 LBOUND(pot_in%c_nonlocal, 3):UBOUND(pot_in%c_nonlocal, 3))) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 195 REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: c_nonlocal => Null() component 436 NULLIFY (potential%c_nonlocal) 631 IF (ASSOCIATED(potential%c_nonlocal)) THEN 632 DEALLOCATE (potential%c_nonlocal) 990 … n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, & argument 1017 POINTER :: c_nonlocal local 1066 IF (PRESENT(c_nonlocal)) c_nonlocal => potential%c_nonlocal 1339 cn => potential%c_nonlocal 2732 … n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, & argument 2759 POINTER :: c_nonlocal local [all …]
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