Searched refs:wfntype (Results 1 – 16 of 16) sorted by relevance
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | fileIO.f90 | 122 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 …]
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H A D | bondana.f90 | 257 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 …]
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H A D | fuzzyana.f90 | 336 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 …]
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H A D | excittransana.f90 | 110 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 …]
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H A D | population.f90 | 204 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 …]
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H A D | sub.f90 | 168 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 …]
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H A D | function.f90 | 689 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 …]
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H A D | otherfunc.f90 | 2194 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 …]
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H A D | CDA.f90 | 58 …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
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H A D | otherfunc2.f90 | 2393 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 …]
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H A D | basinana.f90 | 2077 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
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H A D | wfn.f90 | 202 if (wfntype==0) then 209 else if (wfntype==1) then 218 else if (wfntype==2) then
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H A D | AdNDP.f90 | 517 wfntype=3
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/ |
H A D | population.f90 | 145 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | kpoint_types.F | 516 INTEGER :: i, n_rep, nval, wfntype local 585 CALL section_vals_val_get(kpoint_section, "WAVEFUNCTIONS", i_val=wfntype) 591 SELECT CASE (wfntype)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | kpoint_types.F | 516 INTEGER :: i, n_rep, nval, wfntype local 585 CALL section_vals_val_get(kpoint_section, "WAVEFUNCTIONS", i_val=wfntype) 591 SELECT CASE (wfntype)
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