| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/spec/ |
| H A D | dft_vspec_so.F | 8 & nocc,ntotel,g_moso,k_eval,owstart,owend)
31 integer g_moso(2) ! [input]
143 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
150 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
174 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
181 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
204 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
211 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
234 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
241 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/spec/ |
| H A D | dft_vspec_so.F | 8 & nocc,ntotel,g_moso,k_eval,owstart,owend)
31 integer g_moso(2) ! [input]
143 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
150 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
174 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
181 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
204 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
211 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
234 & 1,nbf_ao,g_moso(2),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
241 & 1,nbf_ao,g_moso(1),1,nbf_ao,1,nbf_mo,g_dp_wk,1,nbf_ao,
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
| H A D | dft_scf_utils_so.F | 79 integer g_moso(2)
112 call ga_zero(g_moso(1))
113 call ga_zero(g_moso(2))
160 & g_sm12, g_moso(1), zero, g_fockso(1))
166 call ga_zero(g_moso(1))
167 call ga_zero(g_moso(2))
168 call ga_copy(g_fockso(1), g_moso(1))
169 call ga_copy(g_fockso(2), g_moso(2))
311 integer g_moso(2)
334 call ga_copy(g_tmp2, g_moso(1))
[all …]
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| H A D | dft_scf_so.F | 43 & g_moso(2), g_old(2),
548 & g_moso(1)))
554 & g_moso(2)))
558 call ga_zero(g_moso(1))
559 call ga_zero(g_moso(2))
1662 call ga_zero(g_moso(1))
1663 call ga_zero(g_moso(2))
2127 & g_moso,
2400 & g_moso,
2625 if(.not.ga_destroy(g_moso(1)))
[all …]
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| H A D | dft_frac_mo_so.F | 12 & g_moso, ! IN : MO vectors
32 integer g_moso(2) ! input/output
65 call ga_copy(g_moso(i),g_moso_tmp(i))
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
| H A D | dft_scf_utils_so.F | 79 integer g_moso(2)
110 call ga_zero(g_moso(1))
111 call ga_zero(g_moso(2))
158 & g_sm12, g_moso(1), zero, g_fockso(1))
164 call ga_zero(g_moso(1))
165 call ga_zero(g_moso(2))
166 call ga_copy(g_fockso(1), g_moso(1))
167 call ga_copy(g_fockso(2), g_moso(2))
309 integer g_moso(2)
332 call ga_copy(g_tmp2, g_moso(1))
[all …]
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| H A D | dft_scf_so.F | 43 & g_moso(2), g_old(2),
548 & g_moso(1)))
554 & g_moso(2)))
558 call ga_zero(g_moso(1))
559 call ga_zero(g_moso(2))
1662 call ga_zero(g_moso(1))
1663 call ga_zero(g_moso(2))
2127 & g_moso,
2400 & g_moso,
2625 if(.not.ga_destroy(g_moso(1)))
[all …]
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| H A D | dft_frac_mo_so.F | 12 & g_moso, ! IN : MO vectors
32 integer g_moso(2) ! input/output
65 call ga_copy(g_moso(i),g_moso_tmp(i))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/zora/ |
| H A D | dft_zora_utils_so.F | 14 & g_moso,
39 integer g_moso(2)
182 call ga_get(g_moso(1),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsre),1)
185 call ga_get(g_moso(2),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsim),1)
257 call dft_zora_nogaga(iorb,nbf_ao,nbf_mo,noc,g_moso,
295 & g_dens,g_moso,
300 & g_dens,g_moso,
676 subroutine dft_zora_nogaga(iorb,nbf_ao,nbf_mo,noc,g_moso,
688 integer g_moso(2) ! [in]
703 call ga_get(g_moso(1),1,nbf_mo,iorb,iorb,vecs(1,1),1)
[all …]
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| H A D | dft_zora_rhos_so.F | 11 & g_moso,
32 integer g_moso(2)
119 & g_dens,g_moso,
227 & g_dens,g_moso,
250 integer g_moso(2)
339 call ga_get(g_moso(1),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsre),1)
342 call ga_get(g_moso(2),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsim),1)
388 & g_dens_4SO,g_moso,
445 integer g_moso(2)
537 & g_dens_4SO,g_moso,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/zora/ |
| H A D | dft_zora_utils_so.F | 14 & g_moso,
39 integer g_moso(2)
182 call ga_get(g_moso(1),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsre),1)
185 call ga_get(g_moso(2),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsim),1)
257 call dft_zora_nogaga(iorb,nbf_ao,nbf_mo,noc,g_moso,
295 & g_dens,g_moso,
300 & g_dens,g_moso,
676 subroutine dft_zora_nogaga(iorb,nbf_ao,nbf_mo,noc,g_moso,
688 integer g_moso(2) ! [in]
703 call ga_get(g_moso(1),1,nbf_mo,iorb,iorb,vecs(1,1),1)
[all …]
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| H A D | dft_zora_rhos_so.F | 11 & g_moso,
32 integer g_moso(2)
119 & g_dens,g_moso,
227 & g_dens,g_moso,
250 integer g_moso(2)
339 call ga_get(g_moso(1),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsre),1)
342 call ga_get(g_moso(2),1,nbf_mo,iorb,iorb,dbl_mb(k_vecsim),1)
388 & g_dens_4SO,g_moso,
445 integer g_moso(2)
537 & g_dens_4SO,g_moso,
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
| H A D | dft_diagn.F | 343 subroutine dft_eig_so(nbf_mo, g_fockso, g_moso, evals)
362 integer g_fockso(2), g_moso(2)
415 call ga_put(g_moso(1),1,nbf_mo,i1,i1,dbl_mb(ibuff),1)
422 call ga_put(g_moso(2),1,nbf_mo,i1,i1,dbl_mb(ibuff),1)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
| H A D | dft_diagn.F | 349 subroutine dft_eig_so(nbf_mo, g_fockso, g_moso, evals)
368 integer g_fockso(2), g_moso(2)
421 call ga_put(g_moso(1),1,nbf_mo,i1,i1,dbl_mb(ibuff),1)
428 call ga_put(g_moso(2),1,nbf_mo,i1,i1,dbl_mb(ibuff),1)
|