| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
| H A D | sir_ensembledft.F90 | 3 & cmo,nnashx,nnorbt, & argument
12 integer, intent(in) :: ncroot,lupri,lwrk,nnashx,nnorbt local
35 allocate(u_rho_ensemble(nnashx),ref_rho_ensemble(nnashx), &
36 & diff_rho_ensemble(nnashx))
48 call daxpy(nnashx,weights(ist),WRK(KUDVREF),1,u_rho_ensemble,1)
51 call dcopy(nnashx,u_rho_ensemble,1,diff_rho_ensemble,1)
52 call daxpy(nnashx,-1.0d0,ref_rho_ensemble,1,diff_rho_ensemble,1)
114 real*8 , intent(in) :: weights(ncroot), srac_orig(nnashx)
134 allocate(u_rho_ensemble(nnashx),ref_rho_ensemble(nnashx), &
135 ^ diff_rho_ensemble(nnashx))
[all …]
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| H A D | dens.F | 1153 call dcopy(nnashx,work(krho1),1,rho1,1)
1158 write(lupri,*) ' makdm: rho1 total ==> ',nnashx
1159 call wrtmatmn(rho1,1,nnashx,1,nnashx,lupri)
1229 call dcopy(nnashx,work(krho1),1,rho1,1)
1300 call dcopy(nnashx,work(krho1s),1,rho1s,1)
1410 call dcopy(nnashx,work(krho1),1,rho1(1,ICSIM,1),1)
1447 call dcopy(nnashx,work(krho1),1,rho1(1,ICSIM,2),1)
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| H A D | sirgp.F | 1461 subroutine write_aodens(dv,nisht,nasht,nbast,nnashx,ncmot,nsym, argument
1477 real*8 , intent(inout) :: dv(nnashx)
1481 integer, intent(in) :: nnashx
1538 call dzero(dv,nnashx)
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| H A D | sirsol.F | 2060 my_length = nnashx
2073 my_length = nnashx
2171 my_length = nnashx
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| H A D | sirctl.F | 446 call write_aodens(work(kdv),nisht,nasht,nbast,nnashx,
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| H A D | sirci.F | 478 allocate(srdft_srac_lucita(nnashx))
530 call dcopy(nnashx,srdft_srac_lucita,1,wrk(ksrac),1)
624 & cmo,nnashx,nnorbt,
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| H A D | siropt.F | 1271 call write_aodens(wrk(kdv),nisht,nasht,nbast,nnashx,
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
| H A D | dalton_interface.F | 2507 call dzero(rho1gen,nnashx**1)
2750 integer :: nnashx
2828 call output(h2_in,1,nnashx,1,nnashx,nnashx,
2856 integer :: nnashx
2885 do isym = 1, nnashx
3026 integer :: nnashx
3032 real(8) :: h2_in(nnashx,nnashx)
3047 do isym = 1, nnashx
3048 do jsym = 1, nnashx
3234 nnashx = (nasht*(nasht+1))/2
[all …]
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| H A D | lucita_davidson_driver.F | 521 nnashx = (ntoob*(ntoob+1))/2
680 ESRDV = DDOT(nnashx,work(KRHO1_ens),1,srdft_srac_lucita,1)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
| H A D | abadtra.F | 302 call output(h2dac,1,nnashx,1,nnashx,nnashx,nnashx,1,lupri)
310 nnashy = (nnashx*(nnashx+1))/2
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/include/ |
| H A D | inforb.h | 51 n2ishx,nnashx,n2ashx,nnashy,nnoccx,n2occx,
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/pelib/ |
| H A D | pelib_interface.F90 | 1063 allocate(fckac(nnashx))
1180 real*8, dimension(nnashx,*) :: dtv
1196 allocate(fxcacs(nnashx,ncsim))
1239 allocate(fycac(nnashx))
1366 allocate(fxyos(nnorbx,nosim), fxyoacs(nnashx,nosim))
1495 allocate(fxcacs(nnashx,ncsim))
1555 allocate(fupe(n2orbx), fpeac(nnashx))
1572 call slvsc(ncsim, 0, nnashx, bcvecs, cref, scvecs, fxcacs,&
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/qfitlib/ |
| H A D | qfitlib_interface.F90 | 127 allocate(dv(nnashx))
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/rsp/ |
| H A D | rspief.F | 274 write (lupri,*) 'lara icsim=',icsim,' nnashx=',nnashx, 'jxbac='
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