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Searched refs:zeffk (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_coulomb.F121 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: xgamma, zeffk local
522 ALLOCATE (zeffk(nkind), xgamma(nkind))
525 CALL get_dftb_atom_param(dftb_kind, dudq=xgamma(ikind), zeff=zeffk(ikind))
528 CALL build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeffk, &
530 DEALLOCATE (zeffk, xgamma)
H A Dxtb_coulomb.F126 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: xgamma, zeffk local
633 ALLOCATE (zeffk(nkind), xgamma(nkind))
636 CALL get_xtb_atom_param(xtb_kind, xgamma=xgamma(ikind), zeff=zeffk(ikind))
639 CALL build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeffk, &
641 DEALLOCATE (zeffk, xgamma)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dftb_coulomb.F121 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: xgamma, zeffk local
522 ALLOCATE (zeffk(nkind), xgamma(nkind))
525 CALL get_dftb_atom_param(dftb_kind, dudq=xgamma(ikind), zeff=zeffk(ikind))
528 CALL build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeffk, &
530 DEALLOCATE (zeffk, xgamma)
H A Dxtb_coulomb.F126 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: xgamma, zeffk local
633 ALLOCATE (zeffk(nkind), xgamma(nkind))
636 CALL get_xtb_atom_param(xtb_kind, xgamma=xgamma(ikind), zeff=zeffk(ikind))
639 CALL build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeffk, &
641 DEALLOCATE (zeffk, xgamma)