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https://github.com/pfloos/quack
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clean up qsGW print
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@ -11,9 +11,9 @@
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# RPA* RPAx* ppRPA
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F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F T F F
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F F F F F
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# G0W0* evGW* qsGW*
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F F F
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F F T
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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128 0.0000001 T 5 1 1 F F
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128 0.0000001 T 5 1 1 T F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 0.741
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H 0.0 0.0 2.0
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@ -1,4 +1,5 @@
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subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcGM,EcRPA,EqsGW,dipole)
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subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, &
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ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
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! Print one-electron energies and other stuff for qsGW
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@ -11,6 +12,10 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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integer,intent(in) :: nO
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: Ex
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: Conv
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@ -27,7 +32,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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! Local variables
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integer :: x,ixyz,HOMO,LUMO
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double precision :: Gap,ET,EV,EJ,Ex
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double precision :: Gap
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double precision,external :: trace_matrix
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! Output variables
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@ -42,12 +47,6 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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! Compute energies
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ET = trace_matrix(nBas,matmul(P,T))
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EV = trace_matrix(nBas,matmul(P,V))
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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EqsGW = ET + EV + EJ + Ex
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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@ -55,6 +55,10 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
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integer :: nBasSq
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integer :: ispin
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integer :: n_diis
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double precision :: ET
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double precision :: EV
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double precision :: EJ
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double precision :: Ex
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double precision :: EqsGW
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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@ -234,10 +238,34 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
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P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
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!------------------------------------------------------------------------
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! Compute total energy
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!------------------------------------------------------------------------
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! Kinetic energy
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ET = trace_matrix(nBas,matmul(P,T))
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! Potential energy
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EV = trace_matrix(nBas,matmul(P,V))
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! Coulomb energy
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EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
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! Exchange energy
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Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
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! Total energy
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EqsGW = ET + EV + EJ + Ex
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! Print results
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call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
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call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigCp,Z,EcGM,EcRPA,EqsGW,dipole)
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call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
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enddo
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!------------------------------------------------------------------------
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