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Searched refs:wfntype (Results 1 – 16 of 16) sorted by relevance

/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A DfileIO.f90122 if (wfntype==0) wfntype=3
123 if (wfntype==1) wfntype=4
201 if (wfntype==0.or.wfntype==3) then
276 if (wfntype==1.or.wfntype==4) then
284 if (wfntype==1.or.wfntype==4) then
346 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !R or RO
390 if (wfntype==0.or.wfntype==2.or.wfntype==3) nmo=nbasis !R, RO
396 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !R, RO
2930 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
2987 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !R, RO
[all …]
H A Dbondana.f90257 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
271 if (wfntype==0.or.wfntype==3) then
273 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then
321 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then
332 if (wfntype==0.or.wfntype==3) then
338 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then
991 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then
1014 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
1028 if (wfntype==0.or.wfntype==3) then
1030 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then
[all …]
H A Dfuzzyana.f90336 if (wfntype/=0.and.wfntype/=3) then
351 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !RHF,ROHF,R-post-HF
783 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !RHF,ROHF,R-post-HF
850 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !RHF,ROHF,R-post-HF
885 if (wfntype==0.or.wfntype==3) then
942 else if (wfntype==1.or.wfntype==4) then
1097 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
1103 else if (wfntype==1.or.wfntype==4) then
1184 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
1215 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
[all …]
H A Dexcittransana.f90110 if (wfntype==0.or.wfntype==3) then
310 if (wfntype==0.or.wfntype==3) fac=2
345 if (wfntype==0.or.wfntype==3) then
386 if (wfntype==0.or.wfntype==3) then
573 if (wfntype==0.or.wfntype==3) then
687 if (wfntype==1.or.wfntype==4) then
711 if (wfntype==1.or.wfntype==4) then
793 if (wfntype==0.or.wfntype==3) then
851 if (wfntype==0.or.wfntype==3) then
1583 if (wfntype==0.or.wfntype==3) then
[all …]
H A Dpopulation.f90204 if (wfntype==0.or.wfntype==3) exit
285 if (wfntype==0.or.wfntype==3) exit
529 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
531 else if (itime==1.and.(wfntype==1.or.wfntype==4)) then
533 else if (itime==2.and.(wfntype==1.or.wfntype==4)) then
547 … if (wfntype==0.or.wfntype==2.or.wfntype==3) exit !ROHF needn't to separate to alpha and beta
573 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
606 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
608 else if (itime==1.and.(wfntype==1.or.wfntype==4)) then
610 else if (itime==2.and.(wfntype==1.or.wfntype==4)) then
[all …]
H A Dsub.f90168 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
170 else if (wfntype==1.or.wfntype==4) then
198 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
426 if (wfntype==1.or.wfntype==4) then
529 wfntype=0
532 wfntype=3
652 if (wfntype==1.or.wfntype==4) then !UHF and U-post-HF wfn
659 …else if (wfntype==0.or.wfntype==2.or.wfntype==3) then !restricted(=0) or RO(=2) or post-R(=3) wave…
1019 if (wfntype==1.or.wfntype==4) CObasb_tmp=CObasb(:,orb)
2992 wfntype=3
[all …]
H A Dfunction.f90689 if (wfntype==0.or.wfntype==3) then !close shell cases
691 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then !Open shell cases
1260 if (wfntype==0.or.wfntype==3) then !close shell cases
1262 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then !Open shell cases
1292 if (wfntype==0.or.wfntype==3) then !spin-unpolarized case
1301 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then !spin-polarized case
1334 if (wfntype==0.or.wfntype==3) then !Spin-unpolarized case
1341 else if (wfntype==1.or.wfntype==2.or.wfntype==4) then !spin-polarized case
1722 if (wfntype==0.or.wfntype==2.or.wfntype==3) then !RHF,ROHF,R-post-HF
1730 if (wfntype==0.or.wfntype==3) then !RHF,R-post-HF
[all …]
H A Dotherfunc.f902194 if (wfntype==1.or.wfntype==4) then !UHF and U-post-HF wfn
2210 …else if (wfntype==0.or.wfntype==2.or.wfntype==3) then !restricted(=0) or RO(=2) or post-R(=3) wave…
2871 if (wfntype==1.or.wfntype==4) then
2892 if (wfntype==1.or.wfntype==4) then !This is open-shell fragment
3000 wfntype=0
3002 wfntype=0
3003 if (any(MOocc==1D0)) wfntype=2
3005 wfntype=1
3008 wfntype=3
3009 if (iopsh==1) wfntype=4
[all …]
H A DCDA.f9058 …if ( ((wfntype==0.or.wfntype==2.or.wfntype==3).and.nbasis/=nmo).or.((wfntype==1.or.wfntype==4).and…
173 if (wfntype==1.or.wfntype==4) then
178 if (wfntype==3.or.wfntype==4) then
183 if (wfntype==2) iRO(ifrag)=1 !This is a ROHF fragment
H A Dotherfunc2.f902393 if (wfntype==0.or.wfntype==1.or.wfntype==2) then
2714 if (wfntype==1) then !beta part
3317 if (wfntype==1) then
3371 if (wfntype==0) then
3374 else if (wfntype==1) then
3463 if (wfntype==1) then
3491 if (wfntype==0) then
3493 else if (wfntype==1) then
3984 …if (wfntype==1.or.wfntype==4) then !Then wfntype will be 3, deallocate useless arrays and resize a…
3997 wfntype=3
[all …]
H A Dbasinana.f902077 if (wfntype==3) then !R-post-HF, need to consider all orbitals
2096 if (wfntype==4) then
2263 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
2269 else if (wfntype==1.or.wfntype==4) then
H A Dwfn.f90202 if (wfntype==0) then
209 else if (wfntype==1) then
218 else if (wfntype==2) then
H A DAdNDP.f90517 wfntype=3
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/
H A Dpopulation.f90145 if (wfntype==0.or.wfntype==3) exit
226 if (wfntype==0.or.wfntype==3) exit
472 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
474 else if (itime==1.and.(wfntype==1.or.wfntype==4)) then
476 else if (itime==2.and.(wfntype==1.or.wfntype==4)) then
490 … if (wfntype==0.or.wfntype==2.or.wfntype==3) exit !ROHF needn't to separate to alpha and beta
516 if (wfntype==1.or.wfntype==2.or.wfntype==4) then
549 if (wfntype==0.or.wfntype==2.or.wfntype==3) then
551 else if (itime==1.and.(wfntype==1.or.wfntype==4)) then
553 else if (itime==2.and.(wfntype==1.or.wfntype==4)) then
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dkpoint_types.F516 INTEGER :: i, n_rep, nval, wfntype local
585 CALL section_vals_val_get(kpoint_section, "WAVEFUNCTIONS", i_val=wfntype)
591 SELECT CASE (wfntype)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dkpoint_types.F516 INTEGER :: i, n_rep, nval, wfntype local
585 CALL section_vals_val_get(kpoint_section, "WAVEFUNCTIONS", i_val=wfntype)
591 SELECT CASE (wfntype)