/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/rtutils/ |
H A D | rt_tddft_excite.F | 42 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 D | rt_tddft_excite.F | 42 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 D | dft_scf_utils_so.F | 187 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 D | diis_driver_so.F | 16 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 D | dft_scf_so.F | 38 & 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 D | dft_scf_utils_so.F | 185 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 D | diis_driver_so.F | 16 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 D | dft_scf_so.F | 38 & 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 D | dft_zora_utils_so.F | 42 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 D | dft_zora_rhos_so.F | 253 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 D | dft_zora_Hyperfine.F | 213 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 D | dft_zora_utils_so.F | 42 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 D | dft_zora_rhos_so.F | 253 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 D | dft_zora_Hyperfine.F | 213 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 D | wnbofile.F | 684 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 D | wefgfile.F | 846 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 D | wgshiftfile.F | 901 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 D | whypfile.F | 876 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 D | wshldfile.F | 884 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 D | wnbofile.F | 684 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 D | wefgfile.F | 846 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 D | wgshiftfile.F | 901 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 D | whypfile.F | 876 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 D | wshldfile.F | 884 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 D | xbasic.c | 1250 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()
|