Searched refs:jbas (Results 126 – 137 of 137) sorted by relevance
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | exact_mem.F | 47 integer ibas,jbas, kbas 76 do 00200 jbas = 1,ibas 135 do 00400 jbas = 1,ibas 136 do 00500 kbas = 1,jbas 214 integer ibas, jbas, kbas 230 jbas = jbasin + BASIS_HANDLE_OFFSET 234 jt_ucont = infbs_head(HEAD_NCONT,jbas) 243 write(luout,*)' j name ',bs_name(jbas) 264 if (ibas.eq.jbas) j_lim = iic 268 j_prim = infbs_cont(CONT_NPRIM,ijc,jbas) [all …]
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H A D | exactd_mem.F | 39 integer ibas,jbas local 61 do 00200 jbas = 1,ibas 62 if (api_is_atomic_basis(bases(jbas))) then 64 if (bases(jbas).ne.bases(ibas)) then 71 & (bases(ibas),bases(jbas),lsz_2e4c,lmem_2e4c) 75 & (bases(ibas),bases(jbas),lsz_2e4c,lmem_2e4c) 80 call emem_d1e(bases(ibas), bases(jbas), lsz_1e, lmem_1e)
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/dports/science/py-phonopy/phonopy-2.11.0/example/Si-TURBOMOLE/example-001/ |
H A D | control | 19 jbas =si universal 72 $jbas file=auxbasis
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H A D | auxbasis | 1 $jbas
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/dports/science/phonopy/phonopy-2.11.0/example/Si-TURBOMOLE/example-001/ |
H A D | control | 19 jbas =si universal 72 $jbas file=auxbasis
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H A D | auxbasis | 1 $jbas
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole5.9/dvb_un_sp/ |
H A D | auxbasis | 1 $jbas
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | DOS.f90 | 479 …do jbas=1,nbasis !Cycle all basis, included inner&external cross term and local term (when ibas==j… 480 … compfrag(imo,ifrag)=compfrag(imo,ifrag)+tmpmat(ibas,imo)*tmpmat(jbas,imo)*Sbas(ibas,jbas) 490 jbas=fragDOS(j,2) 491 … OPfrag12(imo)=OPfrag12(imo)+2*tmpmat(ibas,imo)*tmpmat(jbas,imo)*Sbas(ibas,jbas)
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H A D | basinana.f90 | 2298 do jbas=ibas,numrealatt 2301 … DI(ibas,jbas)=DI(ibas,jbas)+dsqrt(MOocc(iorb)*MOocc(jorb))*BOM(iorb,jorb,ibas)*BOM(iorb,jorb,jbas) 2319 do jbas=ibas,numrealatt 2327 … DIa(ibas,jbas)=DIa(ibas,jbas)+dsqrt(occi*occj)*BOM(iorb,jorb,ibas)*BOM(iorb,jorb,jbas) 2333 …DIb(ibas,jbas)=DIb(ibas,jbas)+dsqrt(MOocc(iorb)/2D0*MOocc(jorb)/2D0)*BOM(iorb,jorb,ibas)*BOM(iorb,… 2356 do jbas=ibas,numrealatt 2359 …DIa(ibas,jbas)=DIa(ibas,jbas)+dsqrt(MOocc(iorb)*MOocc(jorb))*BOMa(iorb,jorb,ibas)*BOMa(iorb,jorb,j… 2372 do jbas=ibas,numrealatt 2377 …DIb(ibas,jbas)=DIb(ibas,jbas)+dsqrt(MOocc(iorb)*MOocc(jorb))*BOMb(iorbtmp,jorbtmp,ibas)*BOMb(iorbt…
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H A D | sub.f90 | 1026 do jbas=basstart(iatm),basend(iatm) 1027 jtyp=bastype(jbas) 1029 basshell(ibas)==basshell(jbas)) then 1030 CObasa(jbas,orb)=CObasa_tmp(ibas) 1031 if (wfntype==1.or.wfntype==4) CObasb(jbas,orb)=CObasb_tmp(ibas)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | exactd_mem.F | 39 integer ibas,jbas local 61 do 00200 jbas = 1,ibas 62 if (api_is_atomic_basis(bases(jbas))) then 64 if (bases(jbas).ne.bases(ibas)) then 71 & (bases(ibas),bases(jbas),lsz_2e4c,lmem_2e4c) 75 & (bases(ibas),bases(jbas),lsz_2e4c,lmem_2e4c) 80 call emem_d1e(bases(ibas), bases(jbas), lsz_1e, lmem_1e)
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/dports/science/chemical-mime-data/chemical-mime-data-0.1.94/ |
H A D | ChangeLog | 63 chemical/x-turbomole-input, chemical/x-turbomole-jbas,
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