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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/coulomb/
H A Ddft_3cincor.F85 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 …]
H A Ddft_n3c.F28 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
H A Ddft_mem3c.F40 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))
H A Ddft_fitvc.F52 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/coulomb/
H A Ddft_3cincor.F85 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 …]
H A Ddft_n3c.F28 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
H A Ddft_mem3c.F40 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))
H A Ddft_fitvc.F52 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcore_ppl.F406 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 …]
H A Dkg_tnadd_mat.F101 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)
H A Dcore_ae.F92 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) &
H A Dcore_ppnl.F105 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)
H A Dxtb_matrices.F123 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(:)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkg_tnadd_mat.F101 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)
H A Dxtb_matrices.F123 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(:)
/dports/science/py-gpaw/gpaw-21.6.0/c/
H A Dwigner_seitz.c33 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()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/analyse/
H A Deed.py26 atom_c = atoms.positions / Bohr
33 _gpaw.eed_region(mask, atom_c, gd.beg_c, gd.end_c,
/dports/multimedia/obs-studio/obs-studio-27.1.3/plugins/linux-capture/
H A Dxhelpers.c193 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()
/dports/games/katomic/katomic-21.12.3/levels/old/
H A Dlevel_3414 atom_c=1-g
H A Dlevel_6414 atom_c=3-A
H A Dlevel_4114 atom_c=1-g
H A Dlevel_5514 atom_c=1-h
H A Dlevel_5614 atom_c=2-dgA
H A Dlevel_4014 atom_c=2-adD
H A Dlevel_4514 atom_c=2-dgA

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