/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/coulomb/ |
H A D | dft_3cincor.F | 85 integer atom_c,atom_d 151 atom_c=int_mb(k_at+atom_c_in-1) 152 if (.not. bas_ce2cnr( AO_bas_han, atom_c, sh_lo_c, sh_hi_c)) 154 if (.not. bas_ce2bfr( AO_bas_han, atom_c, bf_lo_c, bf_hi_c)) 229 if(atom_c.eq.atom_d) fac = 1.d0 385 integer atom_c,atom_c_in 426 atom_c=klist(atom_c_in) 428 C ' org indx ',atom_c,' z ',int_mb(k_z+atom_c-1) 452 integer atom_c_in,atom_c,new_natoms,new_ptr 458 atom_c=klist(atom_c_in) [all …]
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H A D | dft_n3c.F | 28 integer sh_lo_c, sh_hi_c, atom_c 61 do atom_c=1,ncenters 62 if (.not. bas_ce2cnr( ao_bas_han, atom_c, sh_lo_c, sh_hi_c)) 77 do atom_d=1,atom_c
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H A D | dft_mem3c.F | 40 integer deficit,atom_c,sh_lo_c,sh_hi_c 185 integer atom_c,atom_d 191 do atom_c=1,natoms 192 if (.not. bas_ce2cnr( basis, atom_c, sh_lo_c, sh_hi_c))
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H A D | dft_fitvc.F | 52 integer atom_c,atom_d 158 atom_c=int_mb(k_at+atom_c_in-1) 159 if (.not. bas_ce2cnr( AO_bas_han, atom_c, sh_lo_c, sh_hi_c)) 161 if (.not. bas_ce2bfr( AO_bas_han, atom_c, bf_lo_c, bf_hi_c)) 191 if (atom_c.eq.atom_d) ishd_1=ishc 277 if (atom_c.eq.atom_d.and.ishd_1.ne.sh_hi_d) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/coulomb/ |
H A D | dft_3cincor.F | 85 integer atom_c,atom_d 151 atom_c=int_mb(k_at+atom_c_in-1) 152 if (.not. bas_ce2cnr( AO_bas_han, atom_c, sh_lo_c, sh_hi_c)) 154 if (.not. bas_ce2bfr( AO_bas_han, atom_c, bf_lo_c, bf_hi_c)) 229 if(atom_c.eq.atom_d) fac = 1.d0 385 integer atom_c,atom_c_in 426 atom_c=klist(atom_c_in) 428 C ' org indx ',atom_c,' z ',int_mb(k_z+atom_c-1) 452 integer atom_c_in,atom_c,new_natoms,new_ptr 458 atom_c=klist(atom_c_in) [all …]
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H A D | dft_n3c.F | 28 integer sh_lo_c, sh_hi_c, atom_c 61 do atom_c=1,ncenters 62 if (.not. bas_ce2cnr( ao_bas_han, atom_c, sh_lo_c, sh_hi_c)) 77 do atom_d=1,atom_c
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H A D | dft_mem3c.F | 40 integer deficit,atom_c,sh_lo_c,sh_hi_c 185 integer atom_c,atom_d 191 do atom_c=1,natoms 192 if (.not. bas_ce2cnr( basis, atom_c, sh_lo_c, sh_hi_c))
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H A D | dft_fitvc.F | 52 integer atom_c,atom_d 156 atom_c=int_mb(k_at+atom_c_in-1) 157 if (.not. bas_ce2cnr( AO_bas_han, atom_c, sh_lo_c, sh_hi_c)) 159 if (.not. bas_ce2bfr( AO_bas_han, atom_c, bf_lo_c, bf_hi_c)) 189 if (atom_c.eq.atom_d) ishd_1=ishc 275 if (atom_c.eq.atom_d.and.ishd_1.ne.sh_hi_d) then
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | core_ppl.F | 406 atom_c = atom_of_kind(katom) 412 … force(kkind)%gth_ppl(1, atom_c) = force(kkind)%gth_ppl(1, atom_c) - f0*force_a(1) 413 … force(kkind)%gth_ppl(2, atom_c) = force(kkind)%gth_ppl(2, atom_c) - f0*force_a(2) 414 … force(kkind)%gth_ppl(3, atom_c) = force(kkind)%gth_ppl(3, atom_c) - f0*force_a(3) 419 … force(kkind)%gth_ppl(1, atom_c) = force(kkind)%gth_ppl(1, atom_c) - f0*force_b(1) 420 … force(kkind)%gth_ppl(2, atom_c) = force(kkind)%gth_ppl(2, atom_c) - f0*force_b(2) 421 … force(kkind)%gth_ppl(3, atom_c) = force(kkind)%gth_ppl(3, atom_c) - f0*force_b(3) 624 atom_c = atom_of_kind(katom) 725 force(kkind)%gth_ppl(1, atom_c) = force(kkind)%gth_ppl(1, atom_c) - force_a(1) 726 force(kkind)%gth_ppl(2, atom_c) = force(kkind)%gth_ppl(2, atom_c) - force_a(2) [all …]
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H A D | kg_tnadd_mat.F | 101 INTEGER :: atom_a, atom_b, atom_c, handle, i, iatom, icol, ikind, img, imol, inode, irow, & local 398 atom_c = atom_of_kind(katom) 404 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_a(1) 405 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_a(2) 406 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_a(3) 411 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_b(1) 412 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_b(2) 413 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_b(3)
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H A D | core_ae.F | 92 INTEGER :: atom_a, atom_b, atom_c, handle, iatom, icol, ikind, img, inode, irow, iset, & local 328 atom_c = atom_of_kind(katom) 337 … force(kkind)%all_potential(1, atom_c) = force(kkind)%all_potential(1, atom_c) & 339 … force(kkind)%all_potential(2, atom_c) = force(kkind)%all_potential(2, atom_c) & 341 … force(kkind)%all_potential(3, atom_c) = force(kkind)%all_potential(3, atom_c) &
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H A D | core_ppnl.F | 105 INTEGER :: atom_a, atom_b, atom_c, first_col, handle, i, iab, iac, iatom, ibc, icol, ikind, & local 480 atom_c = atom_of_kind(katom) 496 … force(kkind)%gth_ppnl(i, atom_c) = force(kkind)%gth_ppnl(i, atom_c) - f0*fa(i) 498 … force(kkind)%gth_ppnl(i, atom_c) = force(kkind)%gth_ppnl(i, atom_c) - f0*fb(i)
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H A D | xtb_matrices.F | 123 INTEGER :: after, atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, & local 692 atom_c = atom_of_kind(katom) 698 … force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdika(:) 701 … force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdikb(:) 717 atom_c = atom_of_kind(katom) 723 … force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdik(:) 1244 INTEGER :: atom_a, atom_b, atom_c, iatom, ikind, & local 1291 atom_c = atom_of_kind(katom) 1318 force(kkind)%repulsive(:, atom_c) = force(kkind)%repulsive(:, atom_c) + fia(:) - fja(:)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | kg_tnadd_mat.F | 101 INTEGER :: atom_a, atom_b, atom_c, handle, i, iatom, icol, ikind, img, imol, inode, irow, & local 398 atom_c = atom_of_kind(katom) 404 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_a(1) 405 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_a(2) 406 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_a(3) 411 … force(kkind)%kinetic(1, atom_c) = force(kkind)%kinetic(1, atom_c) - f0*force_b(1) 412 … force(kkind)%kinetic(2, atom_c) = force(kkind)%kinetic(2, atom_c) - f0*force_b(2) 413 … force(kkind)%kinetic(3, atom_c) = force(kkind)%kinetic(3, atom_c) - f0*force_b(3)
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H A D | xtb_matrices.F | 123 INTEGER :: after, atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, & local 693 atom_c = atom_of_kind(katom) 699 … force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdika(:) 702 … force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdikb(:) 718 atom_c = atom_of_kind(katom) 724 … force(kkind)%all_potential(:, atom_c) = force(kkind)%all_potential(:, atom_c) + fdik(:) 1255 INTEGER :: atom_a, atom_b, atom_c, iatom, ikind, & local 1302 atom_c = atom_of_kind(katom) 1329 force(kkind)%repulsive(:, atom_c) = force(kkind)%repulsive(:, atom_c) + fia(:) - fja(:)
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/dports/science/py-gpaw/gpaw-21.6.0/c/ |
H A D | wigner_seitz.c | 33 double *atom_c = DOUBLEP(aatom_c); in exterior_electron_density_region() local 53 double d = distance(atom_c + a*3, pos); in exterior_electron_density_region()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/analyse/ |
H A D | eed.py | 26 atom_c = atoms.positions / Bohr 33 _gpaw.eed_region(mask, atom_c, gd.beg_c, gd.end_c,
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/dports/multimedia/obs-studio/obs-studio-27.1.3/plugins/linux-capture/ |
H A D | xhelpers.c | 193 xcb_get_atom_name_cookie_t atom_c; in randr_screen_geo() local 196 atom_c = xcb_get_atom_name(xcb, mon->name); in randr_screen_geo() 197 atom_r = xcb_get_atom_name_reply(xcb, atom_c, 0); in randr_screen_geo()
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/dports/games/katomic/katomic-21.12.3/levels/old/ |
H A D | level_34 | 14 atom_c=1-g
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H A D | level_64 | 14 atom_c=3-A
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H A D | level_41 | 14 atom_c=1-g
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H A D | level_55 | 14 atom_c=1-h
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H A D | level_56 | 14 atom_c=2-dgA
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H A D | level_40 | 14 atom_c=2-adD
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H A D | level_45 | 14 atom_c=2-dgA
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