/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_dftb_matrices.F | 106 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim local 255 ngrdcut = dftb_param_ij%ngrdcut 276 IF (NINT(dr/dgrd) <= ngrdcut) THEN 322 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, & 324 CALL compute_block_sk(fblock, fmatij, fmatji, rij, ngrd, ngrdcut, dgrd, & 343 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, & 345 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, & 679 llm, lmaxi, lmaxj, m, n1, n2, natom, natorb_a, natorb_b, ngrd, ngrdcut, nkind local 764 ngrdcut = dftb_param_ij%ngrdcut 773 IF (NINT(dr/dgrd) <= ngrdcut) THEN [all …]
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H A D | qs_dftb_utils.F | 284 SUBROUTINE compute_block_sk(block, smatij, smatji, rij, ngrd, ngrdcut, dgrd, & argument 288 INTEGER :: ngrd, ngrdcut local 299 CALL getskz(smatij, skabij, dr, ngrd, ngrdcut, dgrd, llm) 300 CALL getskz(smatji, skabji, dr, ngrd, ngrdcut, dgrd, llm) 320 SUBROUTINE getskz(slakotab, skpar, dx, ngrd, ngrdcut, dgrd, llm) argument 322 INTEGER, INTENT(in) :: ngrd, ngrdcut local 337 IF (clgp > ngrdcut) RETURN
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H A D | qs_dftb_coulomb.F | 620 n1, n2, natorb_a, natorb_b, ngrd, ngrdcut, nkind, nlist, nneighbor local 714 ngrdcut = dftb_param_ij%ngrdcut 722 IF (NINT(dr/dgrd) <= ngrdcut) THEN 736 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, & 740 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
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H A D | qs_dftb_parameters.F | 407 dftb_potential(ikind, jkind)%ngrdcut = ngrd + INT(slako_d0/dgrd) 568 dftb_potential(ikind, jkind)%ngrdcut = ngrd + INT(slako_d0/dgrd) 632 radmax = (dftb_potential(ikind, ikind)%ngrdcut + 1)* & 642 radmax = (dftb_potential(ikind, jkind)%ngrdcut + 1)* &
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H A D | qs_dftb_types.F | 48 INTEGER :: ngrdcut ! grid cutoff component
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_dftb_matrices.F | 106 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim local 255 ngrdcut = dftb_param_ij%ngrdcut 276 IF (NINT(dr/dgrd) <= ngrdcut) THEN 322 CALL compute_block_sk(sblock, smatij, smatji, rij, ngrd, ngrdcut, dgrd, & 324 CALL compute_block_sk(fblock, fmatij, fmatji, rij, ngrd, ngrdcut, dgrd, & 343 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, & 345 CALL compute_block_sk(dfblock, fmatij, fmatji, drij, ngrd, ngrdcut, dgrd, & 679 llm, lmaxi, lmaxj, m, n1, n2, natom, natorb_a, natorb_b, ngrd, ngrdcut, nkind local 764 ngrdcut = dftb_param_ij%ngrdcut 773 IF (NINT(dr/dgrd) <= ngrdcut) THEN [all …]
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H A D | qs_dftb_utils.F | 284 SUBROUTINE compute_block_sk(block, smatij, smatji, rij, ngrd, ngrdcut, dgrd, & argument 288 INTEGER :: ngrd, ngrdcut local 299 CALL getskz(smatij, skabij, dr, ngrd, ngrdcut, dgrd, llm) 300 CALL getskz(smatji, skabji, dr, ngrd, ngrdcut, dgrd, llm) 320 SUBROUTINE getskz(slakotab, skpar, dx, ngrd, ngrdcut, dgrd, llm) argument 322 INTEGER, INTENT(in) :: ngrd, ngrdcut local 337 IF (clgp > ngrdcut) RETURN
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H A D | qs_dftb_coulomb.F | 620 n1, n2, natorb_a, natorb_b, ngrd, ngrdcut, nkind, nlist, nneighbor local 714 ngrdcut = dftb_param_ij%ngrdcut 722 IF (NINT(dr/dgrd) <= ngrdcut) THEN 736 CALL compute_block_sk(dsblockm, smatij, smatji, drij, ngrd, ngrdcut, dgrd, & 740 CALL compute_block_sk(dsblock, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
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H A D | qs_dftb_parameters.F | 407 dftb_potential(ikind, jkind)%ngrdcut = ngrd + INT(slako_d0/dgrd) 568 dftb_potential(ikind, jkind)%ngrdcut = ngrd + INT(slako_d0/dgrd) 632 radmax = (dftb_potential(ikind, ikind)%ngrdcut + 1)* & 642 radmax = (dftb_potential(ikind, jkind)%ngrdcut + 1)* &
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H A D | qs_dftb_types.F | 48 INTEGER :: ngrdcut ! grid cutoff component
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