Home
last modified time | relevance | path

Searched refs:jbas (Results 126 – 137 of 137) sorted by relevance

123456

/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dexact_mem.F47 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 …]
H A Dexactd_mem.F39 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)
/dports/science/py-phonopy/phonopy-2.11.0/example/Si-TURBOMOLE/example-001/
H A Dcontrol19 jbas =si universal
72 $jbas file=auxbasis
H A Dauxbasis1 $jbas
/dports/science/phonopy/phonopy-2.11.0/example/Si-TURBOMOLE/example-001/
H A Dcontrol19 jbas =si universal
72 $jbas file=auxbasis
H A Dauxbasis1 $jbas
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole5.9/dvb_un_sp/
H A Dauxbasis1 $jbas
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A DDOS.f90479 …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)
H A Dbasinana.f902298 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…
H A Dsub.f901026 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)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dexactd_mem.F39 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)
/dports/science/chemical-mime-data/chemical-mime-data-0.1.94/
H A DChangeLog63 chemical/x-turbomole-input, chemical/x-turbomole-jbas,

123456