| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
| H A D | put_1pdm_hh.F | 1 subroutine put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset) argument
13 integer d_hh,k_hh_offset
41 call get_hash_block(d_hh,dbl_mb(k_r1),size,
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| H A D | tce_mp4_gradient.F | 54 integer d_hh,l_hh_offset,k_hh_offset,size_hh
251 call createfile(filename,d_hh,size_hh)
255 call dscalfile(-1.d0*dnorm,d_hh,size_hh)
256 call mp4_1pdm_hh_mo_II(d_hh,d_t12,d_y32,k_hh_offset,
258 call mp4_1pdm_hh_mo_III_a(d_hh,d_t21,d_t22,d_t23,
261 call mp4_1pdm_hh_mo_III_b(d_hh,d_t42,d_y12,k_hh_offset,
269 call reconcilefile(d_hh,size_hh)
464 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
518 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
639 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | tce_mp3_gradient.F | 38 integer d_hh,l_hh_offset,k_hh_offset,size_hh
177 call createfile(filename,d_hh,size_hh)
179 call mp2_1pdm_hh_mo(d_hh,d_t2,d_y21,k_hh_offset,k_t2_offset,
181 call dscalfile(2.d0,d_hh,size_hh)
183 call mp2_1pdm_hh_mo(d_hh,d_t2,d_y2,k_hh_offset,k_t2_offset,
185 call reconcilefile(d_hh,size_hh)
347 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
401 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
403 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
522 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | tce_eomccsd_1prdm.F | 1 subroutine tce_eomccsd_1prdm(d_hh,d_pp,d_t1,d_t2,d_x0,d_x1,d_x2, argument
14 integer d_hh,k_hh_offset
94 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
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| H A D | tce_ccsd_1prdm.F | 2 1 d_hh,d_pp,
19 integer d_hh,k_hh_offset
107 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
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| H A D | ccsd_gradient.F | 36 integer d_hh,l_hh_offset,k_hh_offset,size_hh
157 call createfile(filename,d_hh,size_hh)
158 call ccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,
162 call reconcilefile(d_hh,size_hh)
179 1 d_hh,d_pp,
338 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
392 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
394 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
396 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
514 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | eomccsd_gradients.F | 56 integer d_hh,l_hh_offset,k_hh_offset,size_hh
224 call createfile(filename,d_hh,size_hh)
225 call eomccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,d_x0,d_x1,d_x2,d_y1,d_y2,
229 call reconcilefile(d_hh,size_hh)
250 call tce_eomccsd_1prdm(d_hh,d_pp,d_t1,d_t2,d_x0,d_x1,d_x2,
453 call ccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,
457 call reconcilefile(d_hh,size_hh)
594 call zvec_x_c_a(d_hh,d_xz1,d_v2,k_hh_offset,
648 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
769 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | tce_mp2_gradient.F | 36 integer d_hh,l_hh_offset,k_hh_offset,size_hh
165 call createfile(filename,d_hh,size_hh)
166 call mp2_1pdm_hh_mo(d_hh,d_t2,d_y2,k_hh_offset,k_t2_offset,
169 call reconcilefile(d_hh,size_hh)
303 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
357 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
359 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
361 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
478 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
726 call deletefile(d_hh)
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| H A D | ccsdt_gradient.F | 38 integer d_hh,l_hh_offset,k_hh_offset,size_hh
159 call createfile(filename,d_hh,size_hh)
160 call ccsdt_1pdm_hh_mo(d_hh,d_t1,d_t2,d_t3,
164 call reconcilefile(d_hh,size_hh)
352 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
401 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
403 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
405 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
523 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
779 call deletefile(d_hh)
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| H A D | tce_cis_gradient.F | 38 integer d_hh,l_hh_offset,k_hh_offset,size_hh
187 call createfile(filename,d_hh,size_hh)
188 call cis_1pdm_hh_mo(d_hh,d_t1,d_y1,k_hh_offset,
190 call reconcilefile(d_hh,size_hh)
343 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
397 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
399 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
401 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
518 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
766 call deletefile(d_hh)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/ |
| H A D | put_1pdm_hh.F | 1 subroutine put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset) argument
13 integer d_hh,k_hh_offset
41 call get_hash_block(d_hh,dbl_mb(k_r1),size,
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| H A D | tce_mp4_gradient.F | 54 integer d_hh,l_hh_offset,k_hh_offset,size_hh
251 call createfile(filename,d_hh,size_hh)
255 call dscalfile(-1.d0*dnorm,d_hh,size_hh)
256 call mp4_1pdm_hh_mo_II(d_hh,d_t12,d_y32,k_hh_offset,
258 call mp4_1pdm_hh_mo_III_a(d_hh,d_t21,d_t22,d_t23,
261 call mp4_1pdm_hh_mo_III_b(d_hh,d_t42,d_y12,k_hh_offset,
269 call reconcilefile(d_hh,size_hh)
464 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
518 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
639 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | tce_mp3_gradient.F | 38 integer d_hh,l_hh_offset,k_hh_offset,size_hh
177 call createfile(filename,d_hh,size_hh)
179 call mp2_1pdm_hh_mo(d_hh,d_t2,d_y21,k_hh_offset,k_t2_offset,
181 call dscalfile(2.d0,d_hh,size_hh)
183 call mp2_1pdm_hh_mo(d_hh,d_t2,d_y2,k_hh_offset,k_t2_offset,
185 call reconcilefile(d_hh,size_hh)
347 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
401 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
403 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
522 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | tce_eomccsd_1prdm.F | 1 subroutine tce_eomccsd_1prdm(d_hh,d_pp,d_t1,d_t2,d_x0,d_x1,d_x2, argument
14 integer d_hh,k_hh_offset
94 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
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| H A D | tce_ccsd_1prdm.F | 2 1 d_hh,d_pp,
19 integer d_hh,k_hh_offset
107 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
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| H A D | ccsd_gradient.F | 36 integer d_hh,l_hh_offset,k_hh_offset,size_hh
157 call createfile(filename,d_hh,size_hh)
158 call ccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,
162 call reconcilefile(d_hh,size_hh)
179 1 d_hh,d_pp,
338 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
392 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
394 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
396 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
514 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | eomccsd_gradients.F | 56 integer d_hh,l_hh_offset,k_hh_offset,size_hh
224 call createfile(filename,d_hh,size_hh)
225 call eomccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,d_x0,d_x1,d_x2,d_y1,d_y2,
229 call reconcilefile(d_hh,size_hh)
250 call tce_eomccsd_1prdm(d_hh,d_pp,d_t1,d_t2,d_x0,d_x1,d_x2,
453 call ccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,
457 call reconcilefile(d_hh,size_hh)
594 call zvec_x_c_a(d_hh,d_xz1,d_v2,k_hh_offset,
648 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
769 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
[all …]
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| H A D | tce_mp2_gradient.F | 36 integer d_hh,l_hh_offset,k_hh_offset,size_hh
165 call createfile(filename,d_hh,size_hh)
166 call mp2_1pdm_hh_mo(d_hh,d_t2,d_y2,k_hh_offset,k_t2_offset,
169 call reconcilefile(d_hh,size_hh)
303 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
357 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
359 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
361 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
478 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
726 call deletefile(d_hh)
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| H A D | tce_cis_gradient.F | 38 integer d_hh,l_hh_offset,k_hh_offset,size_hh
187 call createfile(filename,d_hh,size_hh)
188 call cis_1pdm_hh_mo(d_hh,d_t1,d_y1,k_hh_offset,
190 call reconcilefile(d_hh,size_hh)
343 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
397 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
399 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
401 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
518 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
766 call deletefile(d_hh)
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| H A D | ccsdt_gradient.F | 38 integer d_hh,l_hh_offset,k_hh_offset,size_hh
159 call createfile(filename,d_hh,size_hh)
160 call ccsdt_1pdm_hh_mo(d_hh,d_t1,d_t2,d_t3,
164 call reconcilefile(d_hh,size_hh)
352 call zvec_x_c_a(d_hh,d_x1,d_v2,k_hh_offset,
401 call wdm_hh_mo_a(d_hh,d_f1,d_whh,k_hh_offset,k_f1_offset,
403 call wdm_hh_mo_b_a_a(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
405 call wdm_hh_mo_b_a_b(d_hh,d_whh,d_v2,k_hh_offset,k_whh_offset,
523 call put_1pdm_hh(d_1pdm,k_1pdm_offset,d_hh,k_hh_offset)
779 call deletefile(d_hh)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ccsd/ |
| H A D | ccsd_1prdm.F | 20 integer d_hh, size_hh
197 call createfile(filename,d_hh,size_hh)
198 call ccsd_1prdm_hh(d_hh,d_t1,d_t2,
202 call reconcilefile(d_hh,size_hh)
203 call get_mo_rdm_hh(d_hh,k_hh_offset,k_rdm_mo_hh,1.d0)
204 call deletefile(d_hh)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ccsd/ |
| H A D | ccsd_1prdm.F | 20 integer d_hh, size_hh
197 call createfile(filename,d_hh,size_hh)
198 call ccsd_1prdm_hh(d_hh,d_t1,d_t2,
202 call reconcilefile(d_hh,size_hh)
203 call get_mo_rdm_hh(d_hh,k_hh_offset,k_rdm_mo_hh,1.d0)
204 call deletefile(d_hh)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
| H A D | ccsd_lambda.F | 36 integer d_hh,d_hp,d_ph,d_pp
108 call createfile(filename,d_hh,size_hh)
109 call ccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,
113 call reconcilefile(d_hh,size_hh)
114 call tce_dens_hh_print(d_hh,k_hh_offset,printtol,irrep_y)
115 call deletefile(d_hh)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
| H A D | ccsd_lambda.F | 36 integer d_hh,d_hp,d_ph,d_pp
108 call createfile(filename,d_hh,size_hh)
109 call ccsd_1pdm_hh_mo(d_hh,d_t1,d_t2,
113 call reconcilefile(d_hh,size_hh)
114 call tce_dens_hh_print(d_hh,k_hh_offset,printtol,irrep_y)
115 call deletefile(d_hh)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/eomccsd/ |
| H A D | eomccsd_1prdm.F | 33 integer d_hh,l_hh_offset,k_hh_offset,size_hh
226 call createfile(filename,d_hh,size_hh)
231 call eomccsd_1prdm_hh(d_hh,d_t1,d_t2,d_x0,d_x1,d_x2,d_y1,d_y2,
235 call reconcilefile(d_hh,size_hh)
240 call get_mo_rdm_hh(d_hh,k_hh_offset,k_rdm_mo_hh,denominator)
241 call deletefile(d_hh)
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