| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/tools/ |
| H A D | test_reorder_ints.F90 | 55 integer ibra, iket, icontr, jcontr, iopt !incremental recorders local
74 do icontr = 1, NUM_CONTR_BRA
103 do icontr = 1, NUM_CONTR_BRA
114 log_real=sgto_ints(ibra,icontr,iket,jcontr,iopt), &
147 do icontr = 1, NUM_CONTR_BRA
158 log_real=sgto_ints(ibra,icontr,iket,jcontr,iopt), &
193 do icontr = 1, NUM_CONTR_BRA
222 do icontr = 1, NUM_CONTR_BRA
233 log_real=cgto_ints(ibra,icontr,iket,jcontr,iopt), &
266 do icontr = 1, NUM_CONTR_BRA
[all …]
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| H A D | test_trace_ints.F90 | 61 integer ibra, iket, icontr, jcontr, iopt !incremental recorders local
89 do icontr = 1, NUM_CONTR_BRA
91 sgto_ints(ibra,icontr,iket,jcontr,iopt) &
92 = real(ibra,REALK)*0.01_REALK+real(icontr,REALK)*0.001_REALK &
102 do icontr = 1, NUM_CONTR_BRA
106 dens_sints(iket,jcontr,ibra,icontr,iopt) &
107 = real(ibra,REALK)*0.01_REALK+real(icontr,REALK)*0.001_REALK &
178 do icontr = 1, NUM_CONTR_BRA
180 cgto_ints(ibra,icontr,iket,jcontr,iopt) &
181 = real(ibra,REALK)*0.01_REALK+real(icontr,REALK)*0.001_REALK &
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/basic/ |
| H A D | test_const_contr_ints.F90 | 50 integer icontr, jcontr !incremental recorders over contractions local
75 do icontr = 1, NUM_CONTR_BRA
76 contr_coef_bra(icontr,iprim) = real(icontr,REALK)*0.2_REALK+real(iprim,REALK)
80 do icontr = 1, NUM_CONTR_KET
81 contr_coef_ket(icontr,iprim) = real(icontr,REALK)*0.1_REALK+real(iprim,REALK)
123 do icontr = 1, NUM_CONTR_BRA
125 ref_cints(icart,icontr,jcart,jcontr,iopt) &
126 = ref_cints(icart,icontr,jcart,jcontr,iopt) &
127 + contr_coef_bra(icontr,iprim) &
147 do icontr = 1, NUM_CONTR_BRA
[all …]
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/basic/ |
| H A D | const_contr_ints.F90 | 78 integer icontr, jcontr !incremental recorders over contractions local
101 do icontr = 1, num_contr_bra
103 bra_cints(igto,icontr,jgto,iopt,jprim) &
104 = bra_cints(igto,icontr,jgto,iopt,jprim) &
105 + contr_coef_bra(icontr,iprim) &
118 do icontr = 1, num_contr_bra
120 contr_ints(igto,icontr,jgto,jcontr,iopt) &
121 = contr_ints(igto,icontr,jgto,jcontr,iopt) &
123 * bra_cints(igto,icontr,jgto,iopt,jprim)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/tools/ |
| H A D | trace_ints.F90 | 84 integer ibra, iket, icontr, jcontr, iopt !increment recorders local
101 do icontr = 1, num_contr_bra
106 + gen_ints(addr_bra,icontr,addr_ket,jcontr,iopt) &
107 * ao_dens(iket,jcontr,ibra,icontr)
176 integer ibra, iket, icontr, jcontr, iopt !increment recorders local
194 do icontr = 1, num_contr_bra
200 * ao_dens(iket,jcontr,ibra,icontr)
253 integer ibra, iket, icontr, jcontr, iopt !increment recorders local
266 do icontr = 1, num_contr_bra
270 + gen_ints(ibra,icontr,iket,jcontr,iopt) &
[all …]
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| H A D | norm_contr_cgto.F90 | 70 integer icontr !incremental recorder over contractions local
76 do icontr = 1, num_contr
89 norm_const = norm_const+contr_coef(icontr,iprim) &
90 * contr_coef(icontr,jprim)*rad_overlap
98 icontr)
104 contr_coef(icontr,iprim) = contr_coef(icontr,iprim)*norm_const &
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| H A D | norm_contr_sgto.F90 | 72 integer icontr !incremental recorder over contractions local
86 do icontr = 1, num_contr
99 norm_const = norm_const+contr_coef(icontr,iprim) &
100 * contr_coef(icontr,jprim)*rad_overlap
108 icontr)
114 contr_coef(icontr,iprim) = contr_coef(icontr,iprim)*norm_const &
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| H A D | reorder_ints.F90 | 150 integer ibra, iket, icontr, jcontr, iopt !incremental recorders local
167 do icontr = 1, num_contr_bra
171 ro_ints(ibra,icontr,iket,jcontr,iopt) &
172 = gen_ints(addr_bra,icontr,addr_ket,jcontr,iopt)
308 integer ibra, iket, icontr, jcontr, iopt !incremental recorders local
326 do icontr = 1, num_contr_bra
330 ro_ints(ibra,icontr,iket,jcontr,iopt) &
331 = gen_ints(addr_bra,icontr,addr_ket,jcontr,iopt)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/value/ |
| H A D | const_contr_gto.F90 | 57 integer icontr !incremental recorder over contractions local
70 do icontr = 1, num_contr_bra
72 contr_gto(igto,icontr,iopt) = contr_gto(igto,icontr,iopt) &
73 + contr_coef_bra(icontr,iprim)*prim_gto(igto,iopt,iprim)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/carmom/ |
| H A D | test_contr_csgto_kinene.F90 | 50 integer icontr, jcontr, isgto, jsgto !incremental recorders local
116 do icontr = 1, NUM_CONTR_BLOCK(iblock)
120 contr_ints(isgto,icontr,jsgto,jcontr,1), &
125 log_int=(/isgto,icontr,jsgto,jcontr/), &
133 log_real=contr_ints(isgto,icontr,jsgto,jcontr,1), &
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| H A D | test_contr_sgto_kinene.F90 | 50 integer icontr, jcontr, isgto, jsgto !incremental recorders local
116 do icontr = 1, NUM_CONTR_BLOCK(iblock)
120 contr_ints(isgto,icontr,jsgto,jcontr,1), &
125 log_int=(/isgto,icontr,jsgto,jcontr/), &
133 log_real=contr_ints(isgto,icontr,jsgto,jcontr,1), &
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| H A D | test_contr_sgto_carmom.F90 | 50 integer icontr, jcontr, isgto, jsgto, iopt local
166 do icontr = 1, NUM_CONTR_BLOCK(iblock)
170 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
175 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
183 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| H A D | test_contr_csgto_carmom.F90 | 50 integer icontr, jcontr, isgto, jsgto, iopt local
166 do icontr = 1, NUM_CONTR_BLOCK(iblock)
170 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
175 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
183 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| H A D | test_contr_cgto_carmom.F90 | 55 integer icontr, jcontr, icgto, jcgto, iopt !incremental recorders local
241 do icontr = 1, NUM_CONTR_BLOCK(iblock)
245 ro_cints(icgto,icontr,jcgto,jcontr,iopt), &
250 log_int=(/icgto,icontr,jcgto,jcontr,iopt/), &
258 log_real=ro_cints(icgto,icontr,jcgto,jcontr,iopt), &
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/f90mod/ |
| H A D | test_f90mod_sgto_sphmom.F90 | 54 integer icontr, jcontr !incremental recorders over contractions local
129 do icontr = 1, NUM_CONTR_BLOCK(iblock)
133 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
138 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
146 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| H A D | test_f90mod_sgto_kinene.F90 | 54 integer icontr, jcontr !incremental recorders over contractions local
126 do icontr = 1, NUM_CONTR_BLOCK(iblock)
130 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
135 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
143 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| H A D | test_f90mod_sgto_carmom.F90 | 54 integer icontr, jcontr !incremental recorders over contractions local
129 do icontr = 1, NUM_CONTR_BLOCK(iblock)
133 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
138 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
146 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/delta/ |
| H A D | test_contr_sgto_delta.F90 | 50 integer icontr, jcontr, isgto, jsgto, iopt local
176 do icontr = 1, NUM_CONTR_BLOCK(iblock)
180 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
185 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
193 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| H A D | test_contr_cgto_delta.F90 | 54 integer icontr, jcontr, icgto, jcgto, iopt !incremental recorders local
250 do icontr = 1, NUM_CONTR_BLOCK(iblock)
254 ro_cints(icgto,icontr,jcgto,jcontr,iopt), &
259 log_int=(/icgto,icontr,jcgto,jcontr,iopt/), &
267 log_real=ro_cints(icgto,icontr,jcgto,jcontr,iopt), &
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/test_f90/nucpot/ |
| H A D | test_contr_sgto_nucpot.F90 | 50 integer icontr, jcontr, isgto, jsgto, iopt local
176 do icontr = 1, NUM_CONTR_BLOCK(iblock)
180 contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
185 log_int=(/isgto,icontr,jsgto,jcontr,iopt/), &
193 log_real=contr_ints(isgto,icontr,jsgto,jcontr,iopt), &
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| H A D | test_contr_cgto_nucpot.F90 | 54 integer icontr, jcontr, icgto, jcgto, iopt !incremental recorders local
250 do icontr = 1, NUM_CONTR_BLOCK(iblock)
254 ro_cints(icgto,icontr,jcgto,jcontr,iopt), &
259 log_int=(/icgto,icontr,jcgto,jcontr,iopt/), &
267 log_real=ro_cints(icgto,icontr,jcgto,jcontr,iopt), &
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/gen1int/src/carmom/ |
| H A D | lcgto_zero_carmom.F90 | 285 integer icontr, jcontr !incremental recorders over contractions
423 integer icontr, jcontr !incremental recorders over contractions local
530 do icontr = 1, num_contr_bra
533 contr_ints(icart,icontr,jcart,jcontr,iop) &
534 = contr_ints(icart,icontr,jcart,jcontr,iop) &
535 + contr_coef_bra(iprim,icontr) & !FIXME
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| /dports/science/afni/afni-AFNI_21.3.16/src/ |
| H A D | 3dANOVA2.c | 2528 for (icontr = 0; icontr < num_contr; icontr++) in old_calculate_acontrasts()
2535 c = option_data->acontr[icontr][level]; in old_calculate_acontrasts()
2546 icontr+1, contr[nvoxel-1]); in old_calculate_acontrasts()
2574 icontr+1, tcontr[nvoxel-1]); in old_calculate_acontrasts()
3177 for (icontr = 0; icontr < num_contr; icontr++) in calculate_acontrasts()
3273 for (icontr = 0; icontr < num_contr; icontr++) in calculate_bcontrasts()
3291 icontr+1, contr[nvoxel-1]); in calculate_bcontrasts()
3307 icontr+1, tcontr[nvoxel-1]); in calculate_bcontrasts()
3364 for (icontr = 0; icontr < num_contr; icontr++) in calculate_xcontrasts()
3383 icontr+1, contr[nvoxel-1]); in calculate_xcontrasts()
[all …]
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| H A D | 3dANOVA3.c | 4657 for (icontr = 0; icontr < num_contr; icontr++) in old_calculate_acontrasts()
4676 icontr+1, contr[nvoxel-1]); in old_calculate_acontrasts()
4765 for (icontr = 0; icontr < num_contr; icontr++) in old_calculate_bcontrasts()
4784 icontr+1, contr[nvoxel-1]); in old_calculate_bcontrasts()
5651 for (icontr = 0; icontr < num_contr; icontr++) in calculate_acontrasts()
5698 icontr+1, contr[nvoxel-1]); in calculate_acontrasts()
5757 for (icontr = 0; icontr < num_contr; icontr++) in calculate_bcontrasts()
5802 icontr+1, contr[nvoxel-1]); in calculate_bcontrasts()
5861 for (icontr = 0; icontr < num_contr; icontr++) in calculate_ccontrasts()
5950 for (icontr = 0; icontr < num_contr; icontr++) in calculate_aBcontrasts()
[all …]
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| H A D | 3dANOVA.c | 1540 int icontr; /* index of user requested contrast */ in calculate_contrasts() local
1566 for (icontr = 0; icontr < num_contr; icontr++) in calculate_contrasts()
1577 c = option_data->acontr[icontr][level]; in calculate_contrasts()
1600 calc_contr(option_data, option_data->acontr[icontr], contr, tcontr); in calculate_contrasts()
1601 df = df_for_contr(option_data, option_data->acontr[icontr]); in calculate_contrasts()
1605 printf ("Contr no.%d = %f \n", icontr+1, contr[nvoxel-1]); in calculate_contrasts()
1606 printf ("t-Contr no.%d = %f, df = %d\n",icontr+1,tcontr[nvoxel-1],df); in calculate_contrasts()
1610 write_afni_data (option_data, option_data->acname[icontr], in calculate_contrasts()
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