mirror of
https://github.com/pfloos/quack
synced 2024-08-31 08:33:43 +02:00
more renaming
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69faf94a4f
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@ -8,8 +8,8 @@
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F F F F
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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 F
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# phRPA* phRPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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T F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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@ -14,5 +14,5 @@
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256 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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F T T F F F
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn
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T F F T F F
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@ -232,7 +232,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC)
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call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -342,7 +342,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -291,7 +291,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -331,7 +331,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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end if
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call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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call phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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@ -12,7 +12,7 @@ program QuAcK
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doRPA,doRPAx,docrRPA,doppRPA
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logical :: dophRPA,dophRPAx,docrRPA,doppRPA
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logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
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logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
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logical :: doG0T0pp,doevGTpp,doqsGTpp
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@ -106,7 +106,8 @@ program QuAcK
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logical :: DIIS_GT,TDA_T,linGT,regGT
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double precision :: eta_GT
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logical :: BSE,dBSE,dTDA,evDyn,ppBSE,BSE2
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logical :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn
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! Hello World
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@ -133,7 +134,7 @@ program QuAcK
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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doRPA,doRPAx,docrRPA,doppRPA, &
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dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2, &
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doG0F3,doevGF3, &
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doG0W0,doevGW,doqsGW,doSRGqsGW, &
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@ -151,7 +152,7 @@ program QuAcK
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maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, &
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maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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BSE,dBSE,dTDA,evDyn,ppBSE,BSE2)
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dophBSE,dBSE,dTDA,evDyn,doppBSE,dophBSE2)
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!------------------------------------------------------------------------
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! Read input information
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@ -684,13 +685,13 @@ program QuAcK
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! Compute (direct) RPA excitations
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!------------------------------------------------------------------------
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if(doRPA) then
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if(dophRPA) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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call URPA(TDA,doACFDT,exchange_kernel,spin_conserved,spin_flip,0d0,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF,cHF,S)
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else
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@ -709,7 +710,7 @@ program QuAcK
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! Compute RPAx (RPA with exchange) excitations
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!------------------------------------------------------------------------
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if(doRPAx) then
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if(dophRPAx) then
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call cpu_time(start_RPA)
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if(unrestricted) then
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@ -782,13 +783,13 @@ program QuAcK
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if(unrestricted) then
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call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
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call UG0F2(dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
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nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_aa,dipole_int_bb,eHF)
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else
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call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, &
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call G0F2(dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
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end if
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@ -811,13 +812,13 @@ program QuAcK
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if(unrestricted) then
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call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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else
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call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
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call evGF2(dophBSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
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singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_MO,dipole_int_MO,eHF)
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@ -841,13 +842,13 @@ program QuAcK
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if(unrestricted) then
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call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF,regGF, &
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call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF,regGF, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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else
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call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
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call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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end if
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@ -923,12 +924,12 @@ program QuAcK
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call cpu_time(start_GW)
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if(unrestricted) then
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call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
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else
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
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call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
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linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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end if
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@ -949,7 +950,7 @@ program QuAcK
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call cpu_time(start_GW)
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if(unrestricted) then
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call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
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EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
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PHF,cHF,eHF,Vxc,eG0W0)
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@ -957,7 +958,7 @@ program QuAcK
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else
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call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
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BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGW,eta_GW,regGW, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
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end if
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call cpu_time(end_GW)
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@ -978,7 +979,7 @@ program QuAcK
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if(unrestricted) then
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call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,dophBSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
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nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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@ -986,7 +987,7 @@ program QuAcK
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else
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
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BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
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nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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end if
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@ -1013,7 +1014,7 @@ program QuAcK
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else
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call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn, &
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call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn, &
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singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
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dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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@ -1041,7 +1042,7 @@ program QuAcK
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_GW,' seconds'
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write(*,*)
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if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
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if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
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end if
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@ -1060,7 +1061,7 @@ program QuAcK
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_GW,' seconds'
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write(*,*)
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if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
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if(dophBSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
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end if
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@ -1077,7 +1078,7 @@ program QuAcK
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if(unrestricted) then
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!print*,'!!! G0T0 NYI at the unrestricted level !!!'
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call UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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call UG0T0(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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spin_conserved,spin_flip,linGT,eta_GT,regGT,nBas,nC,nO,nV, &
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nR,nS,ENuc,EUHF,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
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@ -1085,7 +1086,7 @@ program QuAcK
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else
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! call soG0T0(eta_GT,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI_MO,eHF)
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call G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
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call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,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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@ -1110,7 +1111,7 @@ program QuAcK
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if(unrestricted) then
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call evUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
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dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,&
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eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_AO, &
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ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
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dipole_int_bb,PHF,cHF,eHF,Vxc,eG0T0)
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@ -1118,7 +1119,7 @@ program QuAcK
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else
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call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
@ -1142,14 +1143,14 @@ program QuAcK
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,BSE,TDA_T, &
|
||||
call qsUGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
|
||||
TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
|
||||
nR,nS,nNuc,ZNuc,rNuc,ENuc,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
|
||||
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
else
|
||||
|
||||
call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
dophBSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
@ -1179,7 +1180,7 @@ program QuAcK
|
||||
|
||||
else
|
||||
|
||||
call G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, &
|
||||
call G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
|
||||
end if
|
||||
@ -1204,7 +1205,7 @@ program QuAcK
|
||||
else
|
||||
|
||||
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
|
||||
end if
|
||||
call cpu_time(end_GT)
|
||||
@ -1228,7 +1229,7 @@ program QuAcK
|
||||
else
|
||||
|
||||
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
|
||||
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
end if
|
||||
|
@ -3,7 +3,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
|
||||
do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
|
||||
doCIS,doCIS_D,doCID,doCISD,doFCI, &
|
||||
doRPA,doRPAx,docrRPA,doppRPA, &
|
||||
dophRPA,dophRPAx,docrRPA,doppRPA, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW,doSRGqsGW, &
|
||||
@ -22,7 +22,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
|
||||
logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
|
||||
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical,intent(out) :: doRPA,doRPAx,docrRPA,doppRPA
|
||||
logical,intent(out) :: dophRPA,dophRPAx,docrRPA,doppRPA
|
||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doSRGqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0pp,doevGTpp,doqsGTpp
|
||||
@ -63,10 +63,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doCISD = .false.
|
||||
doFCI = .false.
|
||||
|
||||
doRPA = .false.
|
||||
doRPAx = .false.
|
||||
docrRPA = .false.
|
||||
doppRPA = .false.
|
||||
dophRPA = .false.
|
||||
dophRPAx = .false.
|
||||
docrRPA = .false.
|
||||
doppRPA = .false.
|
||||
|
||||
doG0F2 = .false.
|
||||
doevGF2 = .false.
|
||||
@ -135,10 +135,10 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4
|
||||
if(answer1 == 'T') doRPA = .true.
|
||||
if(answer2 == 'T') doRPAx = .true.
|
||||
if(answer3 == 'T') docrRPA = .true.
|
||||
if(answer4 == 'T') doppRPA = .true.
|
||||
if(answer1 == 'T') dophRPA = .true.
|
||||
if(answer2 == 'T') dophRPAx = .true.
|
||||
if(answer3 == 'T') docrRPA = .true.
|
||||
if(answer4 == 'T') doppRPA = .true.
|
||||
|
||||
! Read Green function methods
|
||||
|
||||
|
@ -6,7 +6,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn,ppBSE,BSE2)
|
||||
dophBSE,dophBSE2,doppBSE,dBSE,dTDA,evDyn)
|
||||
|
||||
! Read desired methods
|
||||
|
||||
@ -69,12 +69,12 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: exchange_kernel
|
||||
logical,intent(out) :: doXBS
|
||||
|
||||
logical,intent(out) :: BSE
|
||||
logical,intent(out) :: dophBSE
|
||||
logical,intent(out) :: dophBSE2
|
||||
logical,intent(out) :: doppBSE
|
||||
logical,intent(out) :: dBSE
|
||||
logical,intent(out) :: dTDA
|
||||
logical,intent(out) :: evDyn
|
||||
logical,intent(out) :: ppBSE
|
||||
logical,intent(out) :: BSE2
|
||||
|
||||
! Local variables
|
||||
|
||||
@ -222,22 +222,22 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
! Options for dynamical BSE calculations
|
||||
|
||||
BSE = .false.
|
||||
dBSE = .false.
|
||||
dTDA = .true.
|
||||
evDyn = .false.
|
||||
ppBSE = .false.
|
||||
BSE2 = .false.
|
||||
dophBSE = .false.
|
||||
dophBSE2 = .false.
|
||||
doppBSE = .false.
|
||||
dBSE = .false.
|
||||
dTDA = .true.
|
||||
evDyn = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6
|
||||
|
||||
if(answer1 == 'T') BSE = .true.
|
||||
if(answer2 == 'T') dBSE = .true.
|
||||
if(answer3 == 'F') dTDA = .false.
|
||||
if(answer4 == 'T') evDyn = .true.
|
||||
if(answer5 == 'T') ppBSE = .true.
|
||||
if(answer6 == 'T') BSE2 = .true.
|
||||
if(answer1 == 'T') dophBSE = .true.
|
||||
if(answer2 == 'T') dophBSE2 = .true.
|
||||
if(answer3 == 'T') doppBSE = .true.
|
||||
if(answer4 == 'T') dBSE = .true.
|
||||
if(answer5 == 'F') dTDA = .false.
|
||||
if(answer6 == 'T') evDyn = .true.
|
||||
|
||||
! Close file with options
|
||||
|
||||
|
@ -1,4 +1,4 @@
|
||||
subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC)
|
||||
subroutine phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,eW,e,EcAC)
|
||||
|
||||
! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem
|
||||
|
@ -112,8 +112,8 @@ subroutine phRPA(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,n
|
||||
write(*,*) '------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call ACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
|
||||
call phACFDT(exchange_kernel,.false.,.true.,.false.,TDA,.false.,singlet,triplet,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
|
||||
|
||||
if(exchange_kernel) then
|
||||
|
||||
|
@ -114,8 +114,8 @@ subroutine phRPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,eta,nBas,nC,nO,nV,
|
||||
write(*,*) '-------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
call ACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
|
||||
call phACFDT(exchange_kernel,.false.,.false.,.false.,TDA,.false.,singlet,triplet,eta, &
|
||||
nBas,nC,nO,nV,nR,nS,ERI,eHF,eHF,EcAC)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
Loading…
Reference in New Issue
Block a user