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https://github.com/pfloos/quack
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passing Fock matrix and others in U branch
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fda6a45276
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@ -1,9 +1,6 @@
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! ---
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subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nOrb,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO, &
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X, ERHF, e, c, P)
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X,ERHF,e,c,P,F)
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! Search for RHF solutions
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@ -65,6 +62,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
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double precision,intent(out) :: e(nOrb)
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double precision,intent(inout):: c(nBas,nOrb)
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double precision,intent(out) :: P(nBas,nBas)
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double precision,intent(out) :: F(nBas,nBas)
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! Memory allocation
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@ -97,7 +95,7 @@ subroutine RHF_search(maxSCF, thresh, max_diis, guess_type, level_shift, nNuc, Z
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call wall_time(start_HF)
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call RHF(.false.,maxSCF,thresh,max_diis,guess,level_shift,nNuc,ZNuc,rNuc,ENuc,&
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nBas, nOrb, nO, S, T, V, Hc, ERI_AO, dipole_int_AO, X, ERHF, e, c, P)
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nBas,nOrb,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,e,c,P,F)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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@ -1,5 +1,5 @@
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subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,eHF,c,P)
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nBas,nO,S,T,V,Hc,ERI,dipole_int,X,EUHF,eHF,c,P,F)
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! Perform unrestricted Hartree-Fock calculation
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@ -47,7 +47,6 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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double precision,allocatable :: cp(:,:,:)
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double precision,allocatable :: J(:,:,:)
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double precision,allocatable :: F(:,:,:)
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double precision,allocatable :: Fp(:,:,:)
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double precision,allocatable :: K(:,:,:)
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double precision,allocatable :: err(:,:,:)
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@ -63,6 +62,7 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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double precision,intent(out) :: eHF(nBas,nspin)
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double precision,intent(inout):: c(nBas,nBas,nspin)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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double precision,intent(out) :: F(nBas,nBas,nspin)
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! Hello world
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@ -78,8 +78,8 @@ subroutine UHF(dotest,maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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! Memory allocation
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allocate(J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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K(nBas,nBas,nspin),err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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allocate(J(nBas,nBas,nspin),K(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
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err(nBas,nBas,nspin),cp(nBas,nBas,nspin), &
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err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin))
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! Guess coefficients and demsity matrices
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@ -1,6 +1,6 @@
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subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_AO,dipole_int_aa,dipole_int_bb,X,EUHF,e,c,P)
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dipole_int_AO,dipole_int_aa,dipole_int_bb,X,EUHF,e,c,P,F)
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! Search for UHF solutions
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@ -68,6 +68,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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double precision,intent(out) :: e(nBas,nspin)
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double precision,intent(inout):: c(nBas,nBas,nspin)
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double precision,intent(out) :: P(nBas,nBas,nspin)
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double precision,intent(out) :: F(nBas,nBas,nspin)
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! Memory allocation
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@ -105,7 +106,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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call wall_time(start_HF)
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call UHF(.false.,maxSCF,thresh,max_diis,guess,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,e,c,P)
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nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,e,c,P,F)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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@ -197,8 +197,8 @@ subroutine RQuAcK(dotest,doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,d
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call wall_time(start_stab)
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call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas, nOrb, nC, nO, nV, nR, S, T, V, Hc, ERI_AO, ERI_MO, dipole_int_AO, &
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dipole_int_MO, X, ERHF, eHF, cHF, PHF)
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nBas,nOrb,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,X, &
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ERHF,eHF,cHF,PHF,FHF)
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call wall_time(end_stab)
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t_stab = end_stab - start_stab
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@ -90,7 +90,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
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double precision :: start_GW ,end_GW ,t_GW
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double precision :: start_GT ,end_GT ,t_GT
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double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
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double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:),FHF(:,:,:)
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double precision :: EUHF
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double precision,allocatable :: dipole_int_aa(:,:,:),dipole_int_bb(:,:,:)
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double precision,allocatable :: ERI_aaaa(:,:,:,:),ERI_aabb(:,:,:,:),ERI_bbbb(:,:,:,:)
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@ -107,7 +107,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
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! Memory allocation !
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!-------------------!
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allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin), &
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allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),PHF(nBas,nBas,nspin),FHF(nBas,nBas,nspin), &
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dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart), &
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ERI_aaaa(nBas,nBas,nBas,nBas),ERI_aabb(nBas,nBas,nBas,nBas), &
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ERI_bbbb(nBas,nBas,nBas,nBas))
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@ -120,7 +120,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
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call wall_time(start_HF)
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call UHF(dotest,maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF)
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nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF,FHF)
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call wall_time(end_HF)
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t_HF = end_HF - start_HF
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@ -208,7 +208,7 @@ subroutine UQuAcK(dotest,doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,do
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call wall_time(start_stab)
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call UHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,S,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, &
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dipole_int_aa,dipole_int_bb,X,EUHF,eHF,cHF,PHF)
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dipole_int_aa,dipole_int_bb,X,EUHF,eHF,cHF,PHF,FHF)
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call wall_time(end_stab)
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