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Searched refs:ngrdcut (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_dftb_matrices.F106 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 …]
H A Dqs_dftb_utils.F284 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
H A Dqs_dftb_coulomb.F620 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, &
H A Dqs_dftb_parameters.F407 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)* &
H A Dqs_dftb_types.F48 INTEGER :: ngrdcut ! grid cutoff component
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_dftb_matrices.F106 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 …]
H A Dqs_dftb_utils.F284 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
H A Dqs_dftb_coulomb.F620 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, &
H A Dqs_dftb_parameters.F407 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)* &
H A Dqs_dftb_types.F48 INTEGER :: ngrdcut ! grid cutoff component