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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F193 REAL(KIND=dp), DIMENSION(:), POINTER :: a_nonlocal => Null() component
442 NULLIFY (potential%a_nonlocal)
632 IF (ASSOCIATED(potential%a_nonlocal)) THEN
633 DEALLOCATE (potential%a_nonlocal)
1021 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal local
1072 IF (PRESENT(a_nonlocal)) a_nonlocal => potential%a_nonlocal
2764 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal local
2813 IF (PRESENT(a_nonlocal)) potential%a_nonlocal => a_nonlocal
3225 IF (ASSOCIATED(pot_in%a_nonlocal)) THEN
3226 ALLOCATE (pot_out%a_nonlocal(LBOUND(pot_in%a_nonlocal, 1):UBOUND(pot_in%a_nonlocal, 1)))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_sgp.F41 REAL(KIND=dp), DIMENSION(:), POINTER :: a_nonlocal => Null() component
371 ALLOCATE (sgp_pot%a_nonlocal(nl))
383 sgp_pot%a_nonlocal(1:nl) = al(1:nl)
561 ALLOCATE (sgp_pot%a_nonlocal(nl))
573 sgp_pot%a_nonlocal(1:nl) = al(1:nl)
639 ALLOCATE (sgp_pot%a_nonlocal(nl))
643 sgp_pot%a_nonlocal(1:nl) = al(1:nl)
764 IF (ASSOCIATED(sgp_pot%a_nonlocal)) DEALLOCATE (sgp_pot%a_nonlocal)
975 a = sgp_pot%a_nonlocal(j)
H A Dqs_interactions.F89 REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, a_nonlocal, alpha_lpot, & local
271 a_nonlocal=a_nonlocal, c_nonlocal=c_nonlocal)
277 … exp_radius(l, a_nonlocal(i), qs_control%eps_pgf_orb, cval, rlow=ppnl_radius))
H A Datom_kind_orbitals.F1309 n_nonlocal=n, a_nonlocal=ap, h_nonlocal=hhp, c_nonlocal=ccp)
1314 CPASSERT(n <= SIZE(sgp_atompot%a_nonlocal))
1316 sgp_atompot%a_nonlocal(1:n) = ap(1:n)
H A Dqs_kind_types.F2237 a_nl(:) = sgppot%a_nonlocal(:)
2240 …CALL set_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonloca…
2294 a_nl(:) = sgppot%a_nonlocal(:)
2297 …CALL set_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonloca…
H A Dsap_kind_types.F471 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
H A Dcore_ppnl.F318 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
H A Datom_operators.F772 a = potential%sgp_pot%a_nonlocal(j)
H A Datom_types.F153 REAL(KIND=dp), DIMENSION(nmax) :: a_nonlocal component
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_sgp.F41 REAL(KIND=dp), DIMENSION(:), POINTER :: a_nonlocal => Null() component
371 ALLOCATE (sgp_pot%a_nonlocal(nl))
383 sgp_pot%a_nonlocal(1:nl) = al(1:nl)
561 ALLOCATE (sgp_pot%a_nonlocal(nl))
573 sgp_pot%a_nonlocal(1:nl) = al(1:nl)
639 ALLOCATE (sgp_pot%a_nonlocal(nl))
643 sgp_pot%a_nonlocal(1:nl) = al(1:nl)
764 IF (ASSOCIATED(sgp_pot%a_nonlocal)) DEALLOCATE (sgp_pot%a_nonlocal)
975 a = sgp_pot%a_nonlocal(j)
H A Dqs_interactions.F92 REAL(KIND=dp), DIMENSION(:), POINTER :: a_local, a_nonlocal, alpha_lpot, & local
272 a_nonlocal=a_nonlocal, c_nonlocal=c_nonlocal)
278 exp_radius(l, a_nonlocal(i), qs_control%eps_pgf_orb, cval))
H A Datom_kind_orbitals.F1309 n_nonlocal=n, a_nonlocal=ap, h_nonlocal=hhp, c_nonlocal=ccp)
1313 CPASSERT(n <= SIZE(sgp_atompot%a_nonlocal))
1315 sgp_atompot%a_nonlocal(1:n) = ap(1:n)
H A Dqs_kind_types.F2250 a_nl(:) = sgppot%a_nonlocal(:)
2253 …CALL set_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonloca…
2307 a_nl(:) = sgppot%a_nonlocal(:)
2310 …CALL set_potential(qs_kind%sgp_potential, nppnl=nppnl, a_nonlocal=a_nl, h_nonlocal=h_nl, c_nonloca…
H A Dcore_ppnl.F277 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
H A Datom_operators.F773 a = potential%sgp_pot%a_nonlocal(j)
H A Datom_types.F153 REAL(KIND=dp), DIMENSION(nmax) :: a_nonlocal component
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F193 REAL(KIND=dp), DIMENSION(:), POINTER :: a_nonlocal => Null() component
435 NULLIFY (potential%a_nonlocal)
625 IF (ASSOCIATED(potential%a_nonlocal)) THEN
626 DEALLOCATE (potential%a_nonlocal)
990 … n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, & argument
1014 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal local
1065 IF (PRESENT(a_nonlocal)) a_nonlocal => potential%a_nonlocal
2732 … n_nonlocal, nppnl, lmax, is_nonlocal, a_nonlocal, h_nonlocal, c_nonlocal, & argument
2756 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: a_nonlocal local
2805 IF (PRESENT(a_nonlocal)) potential%a_nonlocal => a_nonlocal
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