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Searched refs:g_scr (Results 1 – 25 of 25) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/rtutils/
H A Drt_tddft_excite.F42 integer g_scr, g_dip_maskd, g_zscr
60 $ "scr", 0, 0, g_scr))
71 call ga_zero (g_scr)
138 call ga_zero (g_scr)
147 $ 1d0, g_scr, g_scr)
156 $ 1d0, g_scr, g_scr)
165 $ 1d0, g_scr, g_scr)
173 call ga_scale (g_scr, -1d0)
174 call convert_d2z (1d0, g_scr, 0d0, g_scr, g_zscr)
183 if (.not. ga_destroy (g_scr))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/rtutils/
H A Drt_tddft_excite.F42 integer g_scr, g_dip_maskd, g_zscr
60 $ "scr", 0, 0, g_scr))
71 call ga_zero (g_scr)
138 call ga_zero (g_scr)
147 $ 1d0, g_scr, g_scr)
156 $ 1d0, g_scr, g_scr)
165 $ 1d0, g_scr, g_scr)
173 call ga_scale (g_scr, -1d0)
174 call convert_d2z (1d0, g_scr, 0d0, g_scr, g_zscr)
183 if (.not. ga_destroy (g_scr))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/
H A Ddft_scf_utils_so.F187 integer g_scr
201 call ga_zero(g_scr)
202 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
205 call ga_fock_sf(g_scr, g_sp1, nbf_ao) ! Map onto larger array
210 call ga_zero(g_scr)
211 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
219 call ga_zero(g_scr)
220 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
228 call ga_zero(g_scr)
229 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
[all …]
H A Ddiis_driver_so.F16 integer g_tmp,g_scr,g_scr2
128 if(.not.ga_create(mt_dbl,nbf12,nbf12,'scr',0,0,g_scr))
144 call diis_bld12_so(toll_s, svals, g_svecs, g_scr, g_tmp,
147 call ga_fock_sf(g_scr, g_scr2, nbf12)
163 call diis_bld12_so(toll_s, svals, g_svecs, g_scr, g_tmp,
166 call ga_fock_sf(g_scr, g_scr2, nbf12)
198 if (.not. ga_destroy(g_scr)) call errquit
H A Ddft_scf_so.F38 & g_xcinv, g_scr
1552 g_scr = ga_create_atom_blocked(geom, AO_bas_han, 'ga scr')
1557 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
1565 call ga_fock_sf(g_scr, g_scr2, nbf_ao)
1604 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
1607 call ga_fock_sf(g_scr, g_scr2, nbf_ao)
1688 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
1691 call ga_fock_sf(g_scr, g_scr2, nbf_ao)
1700 if (.not. ga_destroy(g_scr)) call errquit
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/
H A Ddft_scf_utils_so.F185 integer g_scr
199 call ga_zero(g_scr)
200 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
203 call ga_fock_sf(g_scr, g_sp1, nbf_ao) ! Map onto larger array
208 call ga_zero(g_scr)
209 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
217 call ga_zero(g_scr)
218 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
226 call ga_zero(g_scr)
227 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
[all …]
H A Ddiis_driver_so.F16 integer g_tmp,g_scr,g_scr2
128 if(.not.ga_create(mt_dbl,nbf12,nbf12,'scr',0,0,g_scr))
144 call diis_bld12_so(toll_s, svals, g_svecs, g_scr, g_tmp,
147 call ga_fock_sf(g_scr, g_scr2, nbf12)
163 call diis_bld12_so(toll_s, svals, g_svecs, g_scr, g_tmp,
166 call ga_fock_sf(g_scr, g_scr2, nbf12)
198 if (.not. ga_destroy(g_scr)) call errquit
H A Ddft_scf_so.F38 & g_xcinv, g_scr
1552 g_scr = ga_create_atom_blocked(geom, AO_bas_han, 'ga scr')
1557 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
1565 call ga_fock_sf(g_scr, g_scr2, nbf_ao)
1604 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
1607 call ga_fock_sf(g_scr, g_scr2, nbf_ao)
1688 call diis_bld12_so(toll_s, svals, g_svecs, g_scr,
1691 call ga_fock_sf(g_scr, g_scr2, nbf_ao)
1700 if (.not. ga_destroy(g_scr)) call errquit
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/
H A Ddft_zora_utils_so.F42 integer g_scr(2)
142 call ga_zero(g_scr(1))
145 call ga_zero(g_scr(2))
189 call ga_zero(g_scr(1))
190 call ga_zero(g_scr(2))
191 call ga_dens_sf(g_scr, g_dens_so(1), nbf_ao)
192 ener_sf_1=ga_ddot(g_scr(1),g_zora_scale_sf(1))
193 ener_sf_2=ga_ddot(g_scr(2),g_zora_scale_sf(2))
197 call ga_zero(g_scr(1))
324 if (.not. ga_destroy(g_scr(1)))
[all …]
H A Ddft_zora_rhos_so.F253 integer g_scr(2)
324 if(.not.ga_duplicate(g_dens(i),g_scr(i),lbls(ac)))
326 call ga_zero(g_scr(i))
346 call ga_zero(g_scr(1))
347 call ga_zero(g_scr(2))
348 call ga_dens_sf(g_scr, g_dens_so(1), nbf_ao)
352 call ga_scale(g_scr(i),scale)
357 call ga_zero(g_scr(1))
358 call ga_dens_so(g_scr(1),g_dens_so,nbf_ao,soxyz(i))
359 call ga_scale(g_scr(1),scale)
[all …]
H A Ddft_zora_Hyperfine.F213 integer g_fcsd(3,3),g_scr,g_t1,g_t2,g_t3
246 & 'HFine: g_scr',0,0,g_scr))
248 call ga_zero(g_scr)
355 call ga_zero(g_scr)
357 call ga_add(1.0d0,g_scr,1.0d0,g_fcsd(u,u),g_scr)
444 if (.not. ga_destroy(g_scr)) call errquit(
551 integer g_fcsd(3,3),g_scr,g_t1,g_t2,g_t3
572 & 'HFine: g_scr',0,0,g_scr))
574 call ga_zero(g_scr)
647 call ga_zero(g_scr)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/
H A Ddft_zora_utils_so.F42 integer g_scr(2)
142 call ga_zero(g_scr(1))
145 call ga_zero(g_scr(2))
189 call ga_zero(g_scr(1))
190 call ga_zero(g_scr(2))
191 call ga_dens_sf(g_scr, g_dens_so(1), nbf_ao)
192 ener_sf_1=ga_ddot(g_scr(1),g_zora_scale_sf(1))
193 ener_sf_2=ga_ddot(g_scr(2),g_zora_scale_sf(2))
197 call ga_zero(g_scr(1))
324 if (.not. ga_destroy(g_scr(1)))
[all …]
H A Ddft_zora_rhos_so.F253 integer g_scr(2)
324 if(.not.ga_duplicate(g_dens(i),g_scr(i),lbls(ac)))
326 call ga_zero(g_scr(i))
346 call ga_zero(g_scr(1))
347 call ga_zero(g_scr(2))
348 call ga_dens_sf(g_scr, g_dens_so(1), nbf_ao)
352 call ga_scale(g_scr(i),scale)
357 call ga_zero(g_scr(1))
358 call ga_dens_so(g_scr(1),g_dens_so,nbf_ao,soxyz(i))
359 call ga_scale(g_scr(1),scale)
[all …]
H A Ddft_zora_Hyperfine.F213 integer g_fcsd(3,3),g_scr,g_t1,g_t2,g_t3
246 & 'HFine: g_scr',0,0,g_scr))
248 call ga_zero(g_scr)
355 call ga_zero(g_scr)
357 call ga_add(1.0d0,g_scr,1.0d0,g_fcsd(u,u),g_scr)
444 if (.not. ga_destroy(g_scr)) call errquit(
551 integer g_fcsd(3,3),g_scr,g_t1,g_t2,g_t3
572 & 'HFine: g_scr',0,0,g_scr))
574 call ga_zero(g_scr)
647 call ga_zero(g_scr)
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dwnbofile.F684 call ga_zero(g_scr)
689 $ g_bo(1), 0.0d0, g_scr)
708 $ g_bo(2), 0.0d0, g_scr)
830 $ g_scr, 0.0d0, g_fock(1))
832 $ g_over, 0.0d0, g_scr)
834 $ g_scr, 0.0d0, g_fock(1))
853 $ g_scr, 0.0d0, g_fock(2))
855 $ g_over, 0.0d0, g_scr)
857 $ g_scr, 0.0d0, g_fock(2))
904 if (.not. ga_destroy(g_scr))
[all …]
H A Dwefgfile.F846 call ga_zero(g_scr)
851 $ g_bo(1), 0.0d0, g_scr)
870 $ g_bo(2), 0.0d0, g_scr)
989 $ g_scr, 0.0d0, g_fock(1))
991 $ g_over, 0.0d0, g_scr)
993 $ g_scr, 0.0d0, g_fock(1))
1012 $ g_scr, 0.0d0, g_fock(2))
1014 $ g_over, 0.0d0, g_scr)
1016 $ g_scr, 0.0d0, g_fock(2))
1059 if (.not. ga_destroy(g_scr))
[all …]
H A Dwgshiftfile.F901 call ga_zero(g_scr)
906 $ g_bo(1), 0.0d0, g_scr)
925 $ g_bo(2), 0.0d0, g_scr)
1044 $ g_scr, 0.0d0, g_fock(1))
1046 $ g_over, 0.0d0, g_scr)
1048 $ g_scr, 0.0d0, g_fock(1))
1067 $ g_scr, 0.0d0, g_fock(2))
1069 $ g_over, 0.0d0, g_scr)
1071 $ g_scr, 0.0d0, g_fock(2))
1116 if (.not. ga_destroy(g_scr))
[all …]
H A Dwhypfile.F876 call ga_zero(g_scr)
881 $ g_bo(1), 0.0d0, g_scr)
900 $ g_bo(2), 0.0d0, g_scr)
1018 $ g_scr, 0.0d0, g_fock(1))
1020 $ g_over, 0.0d0, g_scr)
1022 $ g_scr, 0.0d0, g_fock(1))
1041 $ g_scr, 0.0d0, g_fock(2))
1043 $ g_over, 0.0d0, g_scr)
1045 $ g_scr, 0.0d0, g_fock(2))
1092 if (.not. ga_destroy(g_scr))
[all …]
H A Dwshldfile.F884 call ga_zero(g_scr)
889 $ g_bo(1), 0.0d0, g_scr)
908 $ g_bo(2), 0.0d0, g_scr)
1027 $ g_scr, 0.0d0, g_fock(1))
1029 $ g_over, 0.0d0, g_scr)
1031 $ g_scr, 0.0d0, g_fock(1))
1050 $ g_scr, 0.0d0, g_fock(2))
1052 $ g_over, 0.0d0, g_scr)
1054 $ g_scr, 0.0d0, g_fock(2))
1100 if (.not. ga_destroy(g_scr))
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dwnbofile.F684 call ga_zero(g_scr)
689 $ g_bo(1), 0.0d0, g_scr)
708 $ g_bo(2), 0.0d0, g_scr)
830 $ g_scr, 0.0d0, g_fock(1))
832 $ g_over, 0.0d0, g_scr)
834 $ g_scr, 0.0d0, g_fock(1))
853 $ g_scr, 0.0d0, g_fock(2))
855 $ g_over, 0.0d0, g_scr)
857 $ g_scr, 0.0d0, g_fock(2))
904 if (.not. ga_destroy(g_scr))
[all …]
H A Dwefgfile.F846 call ga_zero(g_scr)
851 $ g_bo(1), 0.0d0, g_scr)
870 $ g_bo(2), 0.0d0, g_scr)
989 $ g_scr, 0.0d0, g_fock(1))
991 $ g_over, 0.0d0, g_scr)
993 $ g_scr, 0.0d0, g_fock(1))
1012 $ g_scr, 0.0d0, g_fock(2))
1014 $ g_over, 0.0d0, g_scr)
1016 $ g_scr, 0.0d0, g_fock(2))
1059 if (.not. ga_destroy(g_scr))
[all …]
H A Dwgshiftfile.F901 call ga_zero(g_scr)
906 $ g_bo(1), 0.0d0, g_scr)
925 $ g_bo(2), 0.0d0, g_scr)
1044 $ g_scr, 0.0d0, g_fock(1))
1046 $ g_over, 0.0d0, g_scr)
1048 $ g_scr, 0.0d0, g_fock(1))
1067 $ g_scr, 0.0d0, g_fock(2))
1069 $ g_over, 0.0d0, g_scr)
1071 $ g_scr, 0.0d0, g_fock(2))
1116 if (.not. ga_destroy(g_scr))
[all …]
H A Dwhypfile.F876 call ga_zero(g_scr)
881 $ g_bo(1), 0.0d0, g_scr)
900 $ g_bo(2), 0.0d0, g_scr)
1018 $ g_scr, 0.0d0, g_fock(1))
1020 $ g_over, 0.0d0, g_scr)
1022 $ g_scr, 0.0d0, g_fock(1))
1041 $ g_scr, 0.0d0, g_fock(2))
1043 $ g_over, 0.0d0, g_scr)
1045 $ g_scr, 0.0d0, g_fock(2))
1092 if (.not. ga_destroy(g_scr))
[all …]
H A Dwshldfile.F884 call ga_zero(g_scr)
889 $ g_bo(1), 0.0d0, g_scr)
908 $ g_bo(2), 0.0d0, g_scr)
1027 $ g_scr, 0.0d0, g_fock(1))
1029 $ g_over, 0.0d0, g_scr)
1031 $ g_scr, 0.0d0, g_fock(1))
1050 $ g_scr, 0.0d0, g_fock(2))
1052 $ g_over, 0.0d0, g_scr)
1054 $ g_scr, 0.0d0, g_fock(2))
1100 if (.not. ga_destroy(g_scr))
[all …]
/dports/lang/yorick/yorick-y_2_2_04/gist/
H A Dxbasic.c1250 typedef struct g_scr g_scr; typedef
1251 struct g_scr { struct
1256 static g_scr *g_screens = 0; argument
1310 g_screens = p_realloc(g_screens, sizeof(g_scr)*n); in g_connect()