| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/delta/ |
| H A D | prim_hgto_delta.F90 | 188 dim_hket = (orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
191 dim_hket = ((orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
196 allocate(hket_pints(dim_hgto_bra,dim_hket,num_geo_pot), stat=ierr)
199 dim_hgto_bra*dim_hket*num_geo_pot)
203 dim_geo_hbra, hbra_pints, dim_hket, num_geo_pot, &
207 call scatter_multi_inner(dim_hgto_bra, dim_hket, 1, num_geo_pot, &
242 dim_hket = (orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
245 dim_hket = ((orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
256 allocate(hket_pints(dim_hgto_bra,dim_hket,dim_geo_hket), stat=ierr)
259 dim_hgto_bra*dim_hket*dim_geo_hket)
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/nucpot/ |
| H A D | prim_hgto_nucpot.F90 | 110 …integer dim_hket !dimension of HGTOs on ket center after recovering HGTOs on ket center local
154 dim_hket = ((orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
158 dim_hket = (orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
168 allocate(hket_pints(dim_hket,dim_geo_hket), stat=ierr)
171 dim_hket*dim_geo_hket)
178 dim_hket, dim_geo_hket, hket_pints)
188 dim_hket, dim_geo_hket, hket_pints, &
212 dim_hket, dim_geo_hket, hket_pints, &
243 dim_hket, dim_geo_hket, hket_pints, &
282 dim_hket, dim_geo_hket, hket_pints, &
|
| H A D | nucpot_hbra.F90 | 47 dim_hket, dim_geo_hket, hket_pints, dim_hgto_bra, & argument
58 integer, intent(in) :: dim_hket local
60 real(REALK), intent(in) :: hket_pints(dim_hket,dim_geo_hket)
189 start_hket_up = dim_hket-dim_cur_hket+1
190 start_hket_low = dim_hket-dim_hket_zero+1
247 start_hket_up = dim_hket-dim_cur_hket+1
248 start_hket_low = dim_hket-dim_hket_zero+1
265 offset_hgto_ket = dim_hket-dim_hgto_ket
267 call nucpot_hbra_assign(offset_hgto_ket, start_low_geo-1, dim_hket, &
1893 integer, intent(in) :: dim_hket local
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/gaupot/ |
| H A D | prim_hgto_gaupot.F90 | 113 …integer dim_hket !dimension of HGTOs on ket center after recovering HGTOs on ket center local
157 dim_hket = ((orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
161 dim_hket = (orders_hket_elec(2)+1)*(orders_hket_elec(2)+2) &
171 allocate(hket_pints(dim_hket,dim_geo_hket), stat=ierr)
174 dim_hket*dim_geo_hket)
181 dim_hket, dim_geo_hket, hket_pints)
191 dim_hket, dim_geo_hket, hket_pints, &
215 dim_hket, dim_geo_hket, hket_pints, &
246 dim_hket, dim_geo_hket, hket_pints, &
285 dim_hket, dim_geo_hket, hket_pints, &
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/mag/ |
| H A D | london_mom_cgto.F90 | 56 integer, intent(in) :: dim_hket local
179 hket_pints(dim_hket-dim_cur_hket+1:dim_hket, &
182 hket_pints(dim_hket-dim_low_hket+1:dim_hket, &
236 hket_pints(dim_hket-dim_cur_hket+1:dim_hket, &
239 hket_pints(dim_hket-dim_low_hket+1:dim_hket, &
286 hket_pints(dim_hket-dim_cur_hket+1:dim_hket, &
289 hket_pints(dim_hket-dim_low_hket+1:dim_hket, &
340 hket_pints(dim_hket-dim_cur_hket+1:dim_hket, &
343 hket_pints(dim_hket-dim_low_hket+1:dim_hket, &
378 strt_s_uket = dim_hket-dim_cur_hket+1
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/nucpot/ |
| H A D | test_nucpot_hbra.F90 | 139 …integer dim_hket !dimension of HGTOs on ket center after recovering HGTOs on ket ce… local
196 dim_hket = ((orders_hgto_ket(2)+1)*(orders_hgto_ket(2)+2)*(orders_hgto_ket(2)+3) &
199 dim_hket = (orders_hgto_ket(2)+1)*(orders_hgto_ket(2)+2)*(orders_hgto_ket(2)+3)/6
208 allocate(hket_pints(dim_hket,dim_geo_hket), stat=ierr)
211 log_int=dim_hket*dim_geo_hket, fmt_int="I12", &
220 dim_nucpot, nucpot_pints, dim_hket, dim_geo_hket, &
262 dim_hket, dim_geo_hket, hket_pints, dim_hgto_bra, &
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/ |
| H A D | carmom_moment.F90 | 45 dim_hbra, dim_hket, hket_pints, & argument
58 integer, intent(in) :: dim_hket local
59 real(REALK), intent(in) :: hket_pints(dim_hbra,dim_hket)
133 cc_wrt_diporg, dim_hbra, dim_hket, hket_pints, &
161 dim_hket_tmp = dim_hket
163 dim_hket_tmp = dim_hket-orders_hket_up(1)*(orders_hket_up(1)+1)/2
172 cc_wrt_diporg, dim_hbra, dim_hket, hket_pints, &
204 dim_hbra, dim_hket, 1, hket_pints, &
233 dim_hket_tmp = dim_hket
235 dim_hket_tmp = dim_hket-orders_hket_up(1)*(orders_hket_up(1)+1)/2
[all …]
|