| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | efield_tb_methods.F | 206 NULLIFY (ks_block, s_block, p_block)
215 row=irow, col=icol, BLOCK=ks_block, found=found)
216 ks_block = ks_block + fdir*s_block
410 NULLIFY (ks_block)
414 ks_block = ks_block + 0.5_dp*fdir*s_block
469 NULLIFY (ks_block)
473 ks_block = ks_block + 0.5_dp*fdir*s_block
708 NULLIFY (ks_block)
712 ks_block = ks_block + 0.5_dp*fdir*s_block
770 NULLIFY (ks_block)
[all …]
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| H A D | se_fock_matrix_integrals.F | 292 SUBROUTINE fock2_1el_ew(sep, rij, ks_block, p_block, ecore, itype, anag, & argument
296 REAL(KIND=dp), DIMENSION(:, :), POINTER :: ks_block local
326 ks_block(i1, j1) = ks_block(i1, j1) + e1b(i2)
327 ks_block(j1, i1) = ks_block(i1, j1)
332 ks_block(i1, i1) = ks_block(i1, i1) + e1b(i2)
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| H A D | mulliken.F | 86 REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges, charges_deriv, ks_block, & local
119 row=iblock_row, col=iblock_col, BLOCK=ks_block, found=found)
121 IF (.NOT. (ASSOCIATED(s_block) .AND. ASSOCIATED(ks_block))) THEN
127 ks_block = ks_block + mult*s_block
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | efield_tb_methods.F | 206 NULLIFY (ks_block, s_block, p_block)
215 row=irow, col=icol, BLOCK=ks_block, found=found)
216 ks_block = ks_block + fdir*s_block
409 NULLIFY (ks_block)
413 ks_block = ks_block + 0.5_dp*fdir*s_block
468 NULLIFY (ks_block)
472 ks_block = ks_block + 0.5_dp*fdir*s_block
707 NULLIFY (ks_block)
711 ks_block = ks_block + 0.5_dp*fdir*s_block
769 NULLIFY (ks_block)
[all …]
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| H A D | se_fock_matrix_integrals.F | 292 SUBROUTINE fock2_1el_ew(sep, rij, ks_block, p_block, ecore, itype, anag, & argument
296 REAL(KIND=dp), DIMENSION(:, :), POINTER :: ks_block local
326 ks_block(i1, j1) = ks_block(i1, j1)+e1b(i2)
327 ks_block(j1, i1) = ks_block(i1, j1)
332 ks_block(i1, i1) = ks_block(i1, i1)+e1b(i2)
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| H A D | mulliken.F | 86 REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges, charges_deriv, ks_block, & local
119 row=iblock_row, col=iblock_col, BLOCK=ks_block, found=found)
121 IF (.NOT. (ASSOCIATED(s_block) .AND. ASSOCIATED(ks_block))) THEN
127 ks_block = ks_block + mult*s_block
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/ |
| H A D | c_bybminimize2.F | 53 logical ks_block
236 ks_block = .false.
238 ks_block = .true.
248 if (ks_block) then
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/ |
| H A D | bybminimize2.F | 70 logical dohfx,assending,ks_block local
278 ks_block = .false.
280 ks_block = .true.
291 if (ks_block) then
464 if (ks_block.and.(deltae.gt.0.0d0).and.
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| H A D | bybminimize.F | 52 logical ks_block local
238 ks_block = .false.
240 ks_block = .true.
251 if (ks_block) then
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