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Searched refs:c_nonlocal (Results 1 – 17 of 17) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_sgp.F43 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)
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H A Dqs_interactions.F94 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)))
H A Dqs_kind_types.F2239 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)
H A Dsap_kind_types.F473 c_nl => spotential(kkind)%sgp_potential%c_nonlocal
H A Dcore_ppnl.F320 c_nl => spotential(kkind)%sgp_potential%c_nonlocal
H A Datom_kind_orbitals.F1309 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)
H A Datom_operators.F773 c = potential%sgp_pot%c_nonlocal(j, i, l)
H A Datom_types.F155 REAL(KIND=dp), DIMENSION(nmax, nmax, 0:lmat) :: c_nonlocal component
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_sgp.F43 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)
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H A Dqs_interactions.F97 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)))
H A Dqs_kind_types.F2252 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)
H A Dcore_ppnl.F279 c_nl => spotential(kkind)%sgp_potential%c_nonlocal
H A Datom_kind_orbitals.F1309 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)
H A Datom_operators.F774 c = potential%sgp_pot%c_nonlocal(j, i, l)
H A Datom_types.F155 REAL(KIND=dp), DIMENSION(nmax, nmax, 0:lmat) :: c_nonlocal component
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F443 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)))
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F195 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
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