| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/basic/ |
| H A D | hgto_to_sgto.F90 | 70 if (angular_ket==0) then
116 iaddr = (angular_ket+1)*(angular_ket+2)/2
138 do imag = 1, angular_ket
174 * sqrt(real((angular_ket+1-imag)*(angular_ket+imag),REALK)) &
180 hgto_ints(:,2*angular_ket+1,:) = hgto_ints(:,1,:)*invnorm(angular_ket+1) !re Yll
182 iaddr = angular_ket+2
246 if (angular_ket==0) then
286 iaddr = (angular_ket+1)*(angular_ket+2)/2
344 * sqrt(real((angular_ket+1-imag)*(angular_ket+imag),REALK)) &
350 sgto_ints(:,2*angular_ket+1,:) = hgto_ints(:,1,:)*invnorm(angular_ket+1) !re Yll
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/basic/ |
| H A D | test_hgto_to_cgto.F90 | 44 angular_ket = 0
47 angular_ket = 1
50 angular_ket = 2
53 angular_ket = 3
56 angular_ket = 4
59 angular_ket = 5
80 integer, intent(in) :: angular_ket local
119 order_hgto_ket(2) = order_geo_ket+angular_ket
151 num_cgto_ket = (angular_ket+1)*(angular_ket+2)/2
192 do z_cgto = 0, angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ |
| H A D | gen1int_geom.F90 | 905 integer, intent(in) :: angular_ket local
1315 if ((angular_bra==0 .and. angular_ket==0) .or. &
1360 if ((angular_bra==0 .and. angular_ket==0) .or. &
1478 integer, intent(in) :: angular_ket local
1878 if ((angular_bra==0 .and. angular_ket==0) .or. &
1927 if ((angular_bra==0 .and. angular_ket==0) .or. &
2050 integer, intent(in) :: angular_ket local
2302 if ((angular_bra==0 .and. angular_ket==0) .or. &
2351 if ((angular_bra==0 .and. angular_ket==0) .or. &
2462 integer, intent(in) :: angular_ket local
[all …]
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| H A D | gen1int_carmom.F90 | 269 integer, intent(in) :: angular_ket local
318 idx_ket, coord_ket, angular_ket, num_prim_ket, &
500 integer, intent(in) :: angular_ket local
541 idx_ket, coord_ket, angular_ket, num_prim_ket, &
615 integer, intent(in) :: angular_ket local
659 idx_ket, coord_ket, angular_ket, num_prim_ket, &
827 integer, intent(in) :: angular_ket local
925 angular_ket=angular_ket, &
969 angular_ket=angular_ket, &
1031 angular_ket=angular_ket, &
[all …]
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| H A D | gen1int.F90 | 578 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
593 integer, intent(in) :: angular_ket local
620 idx_ket, coord_ket, angular_ket, num_prim_ket, &
632 idx_ket, coord_ket, angular_ket, num_prim_ket, &
656 idx_ket, coord_ket, angular_ket, num_prim_ket, &
668 idx_ket, coord_ket, angular_ket, num_prim_ket, &
680 idx_ket, coord_ket, angular_ket, num_prim_ket, &
704 idx_ket, coord_ket, angular_ket, num_prim_ket, &
756 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
772 integer, intent(in) :: angular_ket local
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/ |
| H A D | lsgto_zero_carmom.F90 | 53 idx_ket, coord_ket, angular_ket, & argument
70 integer, intent(in) :: angular_ket local
115 "LSGTO", idx_ket, coord_ket, angular_ket, &
132 coord_ket, angular_ket, &
144 coord_ket, angular_ket, &
154 coord_ket, angular_ket, &
169 coord_ket, angular_ket, &
180 coord_ket, angular_ket, &
221 coord_ket, angular_ket, & argument
236 integer, intent(in) :: angular_ket local
|
| H A D | lcgto_zero_carmom.F90 | 75 integer, intent(in) :: angular_ket local
120 "LCGTO", idx_ket, coord_ket, angular_ket, &
137 coord_ket, angular_ket, &
149 coord_ket, angular_ket, &
227 coord_ket, angular_ket, & argument
243 integer, intent(in) :: angular_ket
299 coord_ket, angular_ket, &
343 coord_ket, angular_ket, & argument
359 integer, intent(in) :: angular_ket(2) local
431 order_herm_ket(2) = order_geo_ket(2)+angular_ket(2)
[all …]
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| H A D | contr_sgto_carmom.F90 | 62 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
79 integer, intent(in) :: angular_ket local
168 call dump_gto_pd("SGTO-ket", idx_ket, coord_ket, angular_ket, &
180 coord_ket, angular_ket, num_prim_ket, &
209 coord_ket, angular_ket, num_prim_ket, &
227 coord_ket, angular_ket, num_prim_ket, &
345 coord_ket, angular_ket, num_prim_ket, & argument
360 integer, intent(in) :: angular_ket local
445 orders_hgto_ket(1) = order_geo_ket+angular_ket
459 num_hgto_ket = (angular_ket+1)*(angular_ket+2)/2
[all …]
|
| H A D | contr_csgto_carmom.F90 | 64 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
81 integer, intent(in) :: angular_ket local
170 call dump_gto_pd("SGTO-ket", idx_ket, coord_ket, angular_ket, &
182 coord_ket, angular_ket, num_prim_ket, &
348 coord_ket, angular_ket, num_prim_ket, & argument
363 integer, intent(in) :: angular_ket local
439 num_cgto_ket = (angular_ket+1)*(angular_ket+2)/2
443 orders_hgto_ket(1) = order_geo_ket+mod(angular_ket,2)
444 orders_hgto_ket(2) = order_geo_ket+angular_ket
512 call hgto_to_cgto(angular_ket, order_geo_ket, exponent_ket(jprim), &
[all …]
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| H A D | contr_cgto_carmom.F90 | 62 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
79 integer, intent(in) :: angular_ket local
169 call dump_gto_pd("CGTO-ket", idx_ket, coord_ket, angular_ket, &
181 coord_ket, angular_ket, num_prim_ket, &
210 coord_ket, angular_ket, num_prim_ket, &
228 coord_ket, angular_ket, num_prim_ket, &
346 coord_ket, angular_ket, num_prim_ket, & argument
361 integer, intent(in) :: angular_ket local
435 orders_hgto_ket(1) = order_geo_ket+mod(angular_ket,2)
436 orders_hgto_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/odist/ |
| H A D | contr_sgto_odist.F90 | 56 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
72 integer, intent(in) :: angular_ket local
148 call dump_gto_pd("SGTO-ket", idx_ket, coord_ket, angular_ket, &
157 coord_ket, angular_ket, num_prim_ket, &
185 coord_ket, angular_ket, num_prim_ket, &
202 coord_ket, angular_ket, num_prim_ket, &
243 coord_ket, angular_ket, num_prim_ket, & argument
257 integer, intent(in) :: angular_ket local
330 orders_hgto_ket(1) = order_geo_ket+angular_ket
337 num_hgto_ket = (angular_ket+1)*(angular_ket+2)/2
[all …]
|
| H A D | contr_cgto_odist.F90 | 56 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
72 integer, intent(in) :: angular_ket local
148 call dump_gto_pd("CGTO-ket", idx_ket, coord_ket, angular_ket, &
157 coord_ket, angular_ket, num_prim_ket, &
185 coord_ket, angular_ket, num_prim_ket, &
202 coord_ket, angular_ket, num_prim_ket, &
243 coord_ket, angular_ket, num_prim_ket, & argument
257 integer, intent(in) :: angular_ket local
320 orders_hgto_ket(1) = order_geo_ket+mod(angular_ket,2)
321 orders_hgto_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/delta/ |
| H A D | contr_sgto_delta.F90 | 65 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 call dump_gto_pd("SGTO-ket", idx_ket, coord_ket, angular_ket, &
194 (idx_delta==idx_ket .and. angular_ket>0)) then
201 coord_ket, angular_ket, num_prim_ket, &
245 coord_ket, angular_ket, num_prim_ket, &
336 coord_ket, angular_ket, num_prim_ket, & argument
351 integer, intent(in) :: angular_ket local
441 orders_hgto_ket(1) = order_geo_ket+angular_ket
455 num_hgto_ket = (angular_ket+1)*(angular_ket+2)/2
[all …]
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| H A D | contr_cgto_delta.F90 | 65 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 call dump_gto_pd("CGTO-ket", idx_ket, coord_ket, angular_ket, &
194 (idx_delta==idx_ket .and. angular_ket>0)) then
201 coord_ket, angular_ket, num_prim_ket, &
245 coord_ket, angular_ket, num_prim_ket, &
337 coord_ket, angular_ket, num_prim_ket, & argument
352 integer, intent(in) :: angular_ket local
431 orders_hgto_ket(1) = order_geo_ket+mod(angular_ket,2)
432 orders_hgto_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/nucpot/ |
| H A D | contr_sgto_nucpot.F90 | 67 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
86 integer, intent(in) :: angular_ket local
184 call dump_gto_pd("SGTO-ket", idx_ket, coord_ket, angular_ket, &
197 coord_ket, angular_ket, num_prim_ket, &
331 coord_ket, angular_ket, num_prim_ket, & argument
346 integer, intent(in) :: angular_ket local
436 orders_hgto_ket(1) = order_geo_ket+angular_ket
450 num_hgto_ket = (angular_ket+1)*(angular_ket+2)/2
564 hgto_pints, angular_ket, order_geo_ket, num_hgto_ket, &
586 hgto_pints, angular_ket, order_geo_ket, num_hgto_ket, &
[all …]
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| H A D | contr_cgto_nucpot.F90 | 67 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
86 integer, intent(in) :: angular_ket local
184 call dump_gto_pd("CGTO-ket", idx_ket, coord_ket, angular_ket, &
197 coord_ket, angular_ket, num_prim_ket, &
242 coord_ket, angular_ket, num_prim_ket, &
270 coord_ket, angular_ket, num_prim_ket, &
331 coord_ket, angular_ket, num_prim_ket, & argument
346 integer, intent(in) :: angular_ket local
425 orders_hgto_ket(1) = order_geo_ket+mod(angular_ket,2)
426 orders_hgto_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/gaupot/ |
| H A D | contr_sgto_gaupot.F90 | 66 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
85 integer, intent(in) :: angular_ket local
185 call dump_gto_pd("SGTO-ket", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
243 coord_ket, angular_ket, num_prim_ket, &
270 coord_ket, angular_ket, num_prim_ket, &
332 coord_ket, angular_ket, num_prim_ket, & argument
348 integer, intent(in) :: angular_ket local
440 orders_hgto_ket(1) = order_geo_ket+angular_ket
454 num_hgto_ket = (angular_ket+1)*(angular_ket+2)/2
[all …]
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| H A D | contr_cgto_gaupot.F90 | 66 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
85 integer, intent(in) :: angular_ket local
185 call dump_gto_pd("CGTO-ket", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
243 coord_ket, angular_ket, num_prim_ket, &
270 coord_ket, angular_ket, num_prim_ket, &
332 coord_ket, angular_ket, num_prim_ket, & argument
348 integer, intent(in) :: angular_ket local
429 orders_hgto_ket(1) = order_geo_ket+mod(angular_ket,2)
430 orders_hgto_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/ecp/ |
| H A D | contr_cgto_ecp_local.F90 | 66 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 "CGTO", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
241 coord_ket, angular_ket, num_prim_ket, &
268 coord_ket, angular_ket, num_prim_ket, &
326 coord_ket, angular_ket, num_prim_ket, & argument
341 integer, intent(in) :: angular_ket local
421 order_herm_ket(1) = order_geo_ket+mod(angular_ket,2)
422 order_herm_ket(2) = order_geo_ket+angular_ket
[all …]
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| H A D | contr_cgto_ecp_non.F90 | 66 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 "CGTO", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
241 coord_ket, angular_ket, num_prim_ket, &
268 coord_ket, angular_ket, num_prim_ket, &
326 coord_ket, angular_ket, num_prim_ket, & argument
341 integer, intent(in) :: angular_ket local
421 order_herm_ket(1) = order_geo_ket+mod(angular_ket,2)
422 order_herm_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/isdpot/ |
| H A D | contr_cgto_isdpot.F90 | 65 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 "CGTO", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
241 coord_ket, angular_ket, num_prim_ket, &
268 coord_ket, angular_ket, num_prim_ket, &
326 coord_ket, angular_ket, num_prim_ket, & argument
342 integer, intent(in) :: angular_ket local
422 order_herm_ket(1) = order_geo_ket+mod(angular_ket,2)
423 order_herm_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/mcp1/ |
| H A D | contr_cgto_mcp1_core.F90 | 66 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 "CGTO", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
241 coord_ket, angular_ket, num_prim_ket, &
268 coord_ket, angular_ket, num_prim_ket, &
326 coord_ket, angular_ket, num_prim_ket, & argument
341 integer, intent(in) :: angular_ket local
421 order_herm_ket(1) = order_geo_ket+mod(angular_ket,2)
422 order_herm_ket(2) = order_geo_ket+angular_ket
[all …]
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| H A D | contr_cgto_mcp1_pot.F90 | 66 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 "CGTO", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
241 coord_ket, angular_ket, num_prim_ket, &
268 coord_ket, angular_ket, num_prim_ket, &
326 coord_ket, angular_ket, num_prim_ket, & argument
341 integer, intent(in) :: angular_ket local
421 order_herm_ket(1) = order_geo_ket+mod(angular_ket,2)
422 order_herm_ket(2) = order_geo_ket+angular_ket
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/dso/ |
| H A D | contr_cgto_dso.F90 | 65 idx_ket, coord_ket, angular_ket, num_prim_ket, & argument
84 integer, intent(in) :: angular_ket local
182 "CGTO", idx_ket, coord_ket, angular_ket, &
198 coord_ket, angular_ket, num_prim_ket, &
241 coord_ket, angular_ket, num_prim_ket, &
268 coord_ket, angular_ket, num_prim_ket, &
326 coord_ket, angular_ket, num_prim_ket, & argument
342 integer, intent(in) :: angular_ket local
422 order_herm_ket(1) = order_geo_ket+mod(angular_ket,2)
423 order_herm_ket(2) = order_geo_ket+angular_ket
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/mag/ |
| H A D | test_hgto_to_lcgto.F90 | 114 integer angular_ket !angular number of ket center local
219 do angular_ket = angulars_ket(1), angulars_ket(2)
221 do z_cgto = 0, angular_ket
222 do y_cgto = 0, angular_ket-z_cgto
223 x_cgto = angular_ket-(z_cgto+y_cgto)
|