| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
| H A D | movecs_anal_so.F | 219 integer g_xlm
234 call xlm_so_ao_poles(basis, center, g_xlm)
238 call xlm_ao_to_mo_so(g_movecs, g_xlm)
246 call ga_get(g_xlm,(i-1)*6+1,(i-1)*6+6,i,i,
270 subroutine xlm_so_ao_poles(basis, center, g_xlm) argument
328 call ga_zero(g_xlm)
401 call ga_put(g_xlm,1+(jlo-1)*6,jhi*6,ilo,ihi,
423 subroutine xlm_ao_to_mo_so(g_vecs, g_xlm) argument
428 integer lmax, g_vecs(2), g_xlm local
457 call ga_get(g_xlm,lm+(i-1)*6,lm+(i-1)*6,1,nbf,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | movecs_pr_anal.F | 242 integer g_xlm local
257 call xlm_make_ao_poles(basis, center, g_xlm)
261 call xlm_ao_to_mo(g_movecs, g_xlm)
269 call ga_get(g_xlm,(i-1)*6+1,(i-1)*6+6,i,i,
293 subroutine xlm_make_ao_poles(basis, center, g_xlm) argument
352 call ga_zero(g_xlm)
425 call ga_put(g_xlm,1+(jlo-1)*6,jhi*6,ilo,ihi,
447 subroutine xlm_ao_to_mo(g_vecs, g_xlm) argument
453 integer lmax, g_vecs, g_xlm local
482 call ga_get(g_xlm,lm+(i-1)*6,lm+(i-1)*6,1,nbf,
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
| H A D | movecs_anal_so.F | 219 integer g_xlm
234 call xlm_so_ao_poles(basis, center, g_xlm)
238 call xlm_ao_to_mo_so(g_movecs, g_xlm)
246 call ga_get(g_xlm,(i-1)*6+1,(i-1)*6+6,i,i,
270 subroutine xlm_so_ao_poles(basis, center, g_xlm) argument
328 call ga_zero(g_xlm)
401 call ga_put(g_xlm,1+(jlo-1)*6,jhi*6,ilo,ihi,
423 subroutine xlm_ao_to_mo_so(g_vecs, g_xlm) argument
428 integer lmax, g_vecs(2), g_xlm local
457 call ga_get(g_xlm,lm+(i-1)*6,lm+(i-1)*6,1,nbf,
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | movecs_pr_anal.F | 242 integer g_xlm
257 call xlm_make_ao_poles(basis, center, g_xlm)
261 call xlm_ao_to_mo(g_movecs, g_xlm)
269 call ga_get(g_xlm,(i-1)*6+1,(i-1)*6+6,i,i,
293 subroutine xlm_make_ao_poles(basis, center, g_xlm) argument
352 call ga_zero(g_xlm)
425 call ga_put(g_xlm,1+(jlo-1)*6,jhi*6,ilo,ihi,
447 subroutine xlm_ao_to_mo(g_vecs, g_xlm) argument
453 integer lmax, g_vecs, g_xlm local
482 call ga_get(g_xlm,lm+(i-1)*6,lm+(i-1)*6,1,nbf,
[all …]
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