/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 193 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))) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_sgp.F | 41 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)
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H A D | qs_interactions.F | 89 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))
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H A D | atom_kind_orbitals.F | 1309 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)
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H A D | qs_kind_types.F | 2237 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…
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H A D | sap_kind_types.F | 471 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
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H A D | core_ppnl.F | 318 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
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H A D | atom_operators.F | 772 a = potential%sgp_pot%a_nonlocal(j)
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H A D | atom_types.F | 153 REAL(KIND=dp), DIMENSION(nmax) :: a_nonlocal component
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_sgp.F | 41 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)
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H A D | qs_interactions.F | 92 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))
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H A D | atom_kind_orbitals.F | 1309 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)
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H A D | qs_kind_types.F | 2250 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…
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H A D | core_ppnl.F | 277 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
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H A D | atom_operators.F | 773 a = potential%sgp_pot%a_nonlocal(j)
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H A D | atom_types.F | 153 REAL(KIND=dp), DIMENSION(nmax) :: a_nonlocal component
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 193 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 [all …]
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