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https://github.com/pfloos/quack
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unrestricted boolean in QuAcK
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F T F F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -9,13 +9,13 @@
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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# RPA* RPAx* crRPA ppRPA
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F F F T
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F F F F
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# G0T0 evGT qsGT
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F F F
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T F F
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# MCMP2
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F
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# * unrestricted version available
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@ -707,6 +707,7 @@ program QuAcK
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if(doCIS) then
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call cpu_time(start_CIS)
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if(unrestricted) then
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call UCIS(spin_conserved,spin_flip,nBas,nC,nO,nV,nR,nS,ERI_MO_aaaa,ERI_MO_aabb, &
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@ -717,6 +718,7 @@ program QuAcK
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call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF)
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end if
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call cpu_time(end_CIS)
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t_CIS = end_CIS - start_CIS
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@ -830,6 +832,7 @@ program QuAcK
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if(doppRPA) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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call ppURPA(TDA,doACFDT,spin_conserved,spin_flip,nBas,nC,nO,nV,nR,ENuc,EUHF,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,eHF)
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@ -839,6 +842,7 @@ program QuAcK
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call ppRPA(TDA,doACFDT,singlet,triplet,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
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end if
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call cpu_time(end_RPA)
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t_RPA = end_RPA - start_RPA
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@ -959,7 +963,17 @@ program QuAcK
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if(doG0F3) then
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call cpu_time(start_GF3)
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call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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if(unrestricted) then
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print*,'!!! G0F3 NYI at the unrestricted level !!!'
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else
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call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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end if
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call cpu_time(end_GF3)
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t_GF3 = end_GF3 - start_GF3
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@ -975,7 +989,17 @@ program QuAcK
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if(doevGF3) then
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call cpu_time(start_GF3)
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call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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if(unrestricted) then
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print*,'!!! evGF3 NYI at the unrestricted level !!!'
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else
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call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,eHF)
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end if
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call cpu_time(end_GF3)
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t_GF3 = end_GF3 - start_GF3
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@ -1122,9 +1146,19 @@ program QuAcK
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if(doG0T0) then
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call cpu_time(start_G0T0)
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
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PHF,cHF,eHF,Vxc,eG0T0)
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if(unrestricted) then
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print*,'!!! G0T0 NYI at the unrestricted level !!!'
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else
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call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
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PHF,cHF,eHF,Vxc,eG0T0)
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end if
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call cpu_time(end_G0T0)
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t_G0T0 = end_G0T0 - start_G0T0
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@ -1140,10 +1174,20 @@ program QuAcK
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if(doevGT) then
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call cpu_time(start_evGT)
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call evGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
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PHF,cHF,eHF,Vxc,eG0T0)
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if(unrestricted) then
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print*,'!!! evGT NYI at the unrestricted level !!!'
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else
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call evGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
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PHF,cHF,eHF,Vxc,eG0T0)
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end if
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call cpu_time(end_evGT)
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t_evGT = end_evGT - start_evGT
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@ -1160,10 +1204,18 @@ program QuAcK
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call cpu_time(start_qsGT)
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call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
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ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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if(unrestricted) then
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print*,'!!! qsGT NYI at the unrestricted level !!!'
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else
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call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
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ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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end if
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call cpu_time(end_qsGT)
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