Searched refs:zeffk (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_dftb_coulomb.F | 121 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)
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H A D | xtb_coulomb.F | 126 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_dftb_coulomb.F | 121 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)
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H A D | xtb_coulomb.F | 126 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)
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