/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | bondana.f90 | 722 jbas,NAOcen(jbas),NAOcenname(jbas),NAOtype(jbas),NAOshtype(jbas),NAOlang(jbas) 1117 do jbas=1,nbasis 1118 … Ptottmp(ibas,jbas)=Ptottmp(ibas,jbas)-MOocc(imo)*CObasa(ibas,imo)*CObasa(jbas,imo) 1154 do jbas=1,nbasis 1155 … Palphatmp(ibas,jbas)=Palphatmp(ibas,jbas)-MOocc(imo)*CObasa(ibas,imo)*CObasa(jbas,imo) 1160 do jbas=1,nbasis 1161 … Pbetatmp(ibas,jbas)=Pbetatmp(ibas,jbas)-MOocc(imo)*CObasb(ibas,imo-nbasis)*CObasb(jbas,imo-nbasis) 1168 do jbas=1,nbasis 1169 … Palphatmp(ibas,jbas)=Palphatmp(ibas,jbas)-1D0*CObasa(ibas,imo)*CObasa(jbas,imo) 1170 …Pbetatmp(ibas,jbas)=Pbetatmp(ibas,jbas)-1D0*CObasa(ibas,imo)*CObasa(jbas,imo) !For ROHF, Cobasb==C… [all …]
|
H A D | otherfunc2.f90 | 2707 compos=compos+CObasa(ibas,imo)*CObasa(jbas,imo)*Sbas(ibas,jbas) 2930 compdonor=compdonor+CObasa(ibas,imo)*CObasa(jbas,imo)*Sbas(ibas,jbas) 3016 …q12_1=q12_1+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Sbas(ibas,jbas) 3026 …q12_2=q12_2+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Sbas(ibas,jbas) 3045 …miu12(:)=miu12(:)+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Dbas(:,i… 3097 …q12_1=q12_1+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Sbas(ibas,jbas) 3107 …q12_2=q12_2+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Sbas(ibas,jbas) 3126 …miu12(:)=miu12(:)+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Dbas(:,i… 3177 …q12_1=q12_1+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Sbas(ibas,jbas) 3187 …q12_2=q12_2+( CObasa(ibas,imo)*CObasa(jbas,jmo)+CObasa(ibas,jmo)*CObasa(jbas,imo) )*Sbas(ibas,jbas) [all …]
|
H A D | excittransana.f90 | 472 do jbas=1,nbasis 558 do jbas=ibas,nbasis 559 tdmata(ibas,jbas)=(tdmata(ibas,jbas)+tdmata(jbas,ibas))/dsqrt(2D0) 560 tdmata(jbas,ibas)=tdmata(ibas,jbas) 562 tdmatb(ibas,jbas)=(tdmatb(ibas,jbas)+tdmatb(jbas,ibas))/dsqrt(2D0) 563 tdmatb(jbas,ibas)=tdmatb(ibas,jbas) 641 do jbas=1,nbasis 696 do jbas=1,nbasis 698 bastrpopa(ibas)=bastrpopa(ibas)+tdmata(ibas,jbas)*Sbas(ibas,jbas) 701 … bastrpopa(ibas)=bastrpopa(ibas)+(tdmata(ibas,jbas)+tdmata(jbas,ibas))*Sbas(ibas,jbas)/2 [all …]
|
H A D | compana.f90 | 357 do jbas=1,nbasis 358 if (jbas==ibas) cycle 359 crossij=tmpmat(ibas,irealmo)*tmpmat(jbas,irealmo)*Sbas(ibas,jbas) 360 if (any(frag1==jbas)) then 365 tmpdenom=tmpmat(ibas,irealmo)**2+tmpmat(jbas,irealmo)**2 370 if (allocated(frag2).and.any(frag2==jbas)) then 451 do jbas=1,nbasis 452 if (jbas==ibas) cycle 454 … bascross(ibas)=bascross(ibas)+tmpmat(ibas,ishowmo)*tmpmat(jbas,ishowmo)*Sbas(ibas,jbas) 457 tmp=tmpmat(ibas,ishowmo)**2+tmpmat(jbas,ishowmo)**2 [all …]
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_lgen1e.F | 60 integer ibas, jbas, icount, i, j local 74 jbas = j_basis + BASIS_HANDLE_OFFSET 75 ijbas = ibas .eq. jbas 89 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 90 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eh1.F | 81 integer ibas, jbas, icount, i, j 96 jbas = j_basis + BASIS_HANDLE_OFFSET 97 ijbas = ibas .eq. jbas 108 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 109 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eke.F | 64 integer ibas, jbas, icount, i, j 79 jbas = j_basis + BASIS_HANDLE_OFFSET 80 ijbas = ibas .eq. jbas 91 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 92 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eov.F | 64 integer ibas, jbas, icount, i, j 79 jbas = j_basis + BASIS_HANDLE_OFFSET 80 ijbas = ibas .eq. jbas 91 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 92 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1epe.F | 70 integer ibas, jbas, icount, i, j 85 jbas = j_basis + BASIS_HANDLE_OFFSET 86 ijbas = ibas .eq. jbas 98 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 99 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1e3ov.F | 67 integer ibas, jbas, kbas ! real basis set array index local 89 jbas = j_basis + BASIS_HANDLE_OFFSET 91 ijbas = ibas.eq.jbas 92 jkbas = jbas.eq.kbas 106 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 107 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eall.F | 80 integer ibas, jbas, iscrS, iscrT, iscrV, icount, i, j 113 jbas = j_basis + BASIS_HANDLE_OFFSET 128 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 129 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | exact_mem.F | 47 integer ibas,jbas, kbas local 76 do 00200 jbas = 1,ibas 135 do 00400 jbas = 1,ibas 136 do 00500 kbas = 1,jbas 214 integer ibas, jbas, kbas local 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 …]
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_lgen1e.F | 60 integer ibas, jbas, icount, i, j 74 jbas = j_basis + BASIS_HANDLE_OFFSET 75 ijbas = ibas .eq. jbas 89 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 90 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eke.F | 64 integer ibas, jbas, icount, i, j 79 jbas = j_basis + BASIS_HANDLE_OFFSET 80 ijbas = ibas .eq. jbas 91 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 92 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1epe.F | 70 integer ibas, jbas, icount, i, j 85 jbas = j_basis + BASIS_HANDLE_OFFSET 86 ijbas = ibas .eq. jbas 98 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 99 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eov.F | 64 integer ibas, jbas, icount, i, j 79 jbas = j_basis + BASIS_HANDLE_OFFSET 80 ijbas = ibas .eq. jbas 91 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 92 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eh1.F | 81 integer ibas, jbas, icount, i, j 96 jbas = j_basis + BASIS_HANDLE_OFFSET 97 ijbas = ibas .eq. jbas 108 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 109 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1e3ov.F | 67 integer ibas, jbas, kbas ! real basis set array index 89 jbas = j_basis + BASIS_HANDLE_OFFSET 91 ijbas = ibas.eq.jbas 92 jkbas = jbas.eq.kbas 106 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 107 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
H A D | int_l1eall.F | 80 integer ibas, jbas, iscrS, iscrT, iscrV, icount, i, j 113 jbas = j_basis + BASIS_HANDLE_OFFSET 128 do 00200 j = (sf_ibs_cn2bfr(1,jsh,jbas)), 129 & (sf_ibs_cn2bfr(2,jsh,jbas))
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/ |
H A D | mcscf_prcnd.F | 46 integer nbas, ibas, jbas, iter 123 do jbas=1,ibas 124 aa(jbas,ibas) = ga_ddot_patch( 126 $ g_sigma, 'n', 1, vlen, jbas, jbas) 127 aa(ibas,jbas) = aa(jbas,ibas)
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/ |
H A D | mcscf_prcnd.F | 46 integer nbas, ibas, jbas, iter 123 do jbas=1,ibas 124 aa(jbas,ibas) = ga_ddot_patch( 126 $ g_sigma, 'n', 1, vlen, jbas, jbas) 127 aa(ibas,jbas) = aa(jbas,ibas)
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ints_sp/ |
H A D | genr70.F | 36 integer i, iush, jush, kush, lush, ibas, jbas, kbas, lbas 195 jbas = bas(ib(2)) 203 ngj = infbs_cont(CONT_NPRIM,jush,jbas) 207 jptc = infbs_cont(CONT_ICFP ,jush,jbas) 211 jpte = infbs_cont(CONT_IEXP ,jush,jbas) 222 $ jush, jsht, dbl_mb(mb_exndcf(jptc,jbas)), 223 & dbl_mb(mb_exndcf(jpte,jbas)),
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ints_sp/ |
H A D | genr70.F | 36 integer i, iush, jush, kush, lush, ibas, jbas, kbas, lbas 195 jbas = bas(ib(2)) 203 ngj = infbs_cont(CONT_NPRIM,jush,jbas) 207 jptc = infbs_cont(CONT_ICFP ,jush,jbas) 211 jpte = infbs_cont(CONT_IEXP ,jush,jbas) 222 $ jush, jsht, dbl_mb(mb_exndcf(jptc,jbas)), 223 & dbl_mb(mb_exndcf(jpte,jbas)),
|
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dplot/ |
H A D | get_charges.F | 201 SubRoutine Pot_At_Pos(Pos,Charg,Pot,nBF,ibas,jbas) argument 216 Integer ibas, jbas ! [input] bra and ket basis sets 230 If (.not. bas_numcont(jbas, nshell_j)) call errquit 231 & ('Pot_At_Pos: bas_numcont failed for jbas', jbas, BASIS_ERR) 245 If (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 246 & call errquit('int_1e_ga: bas_cn2bfr ?', jbas, BASIS_ERR) 252 & jbas,jshell,ibas,ishell,
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dplot/ |
H A D | get_charges.F | 201 SubRoutine Pot_At_Pos(Pos,Charg,Pot,nBF,ibas,jbas) argument 216 Integer ibas, jbas ! [input] bra and ket basis sets 230 If (.not. bas_numcont(jbas, nshell_j)) call errquit 231 & ('Pot_At_Pos: bas_numcont failed for jbas', jbas, BASIS_ERR) 245 If (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 246 & call errquit('int_1e_ga: bas_cn2bfr ?', jbas, BASIS_ERR) 252 & jbas,jshell,ibas,ishell,
|