mirror of https://github.com/pfloos/quack
adding SRG-qsGW+C
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87245a33e2
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108
src/GW/RGWC.f90
108
src/GW/RGWC.f90
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@ -1,4 +1,4 @@
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subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
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subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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! Perform GW+C calculation
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@ -17,7 +17,6 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: eGW(nBas)
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double precision,intent(in) :: Z(nBas)
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@ -25,7 +24,10 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
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integer :: p,q,i,a,m
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integer :: iSat
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double precision,parameter :: cutoff = 1d-3
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double precision,parameter :: cutoff = 1d-6
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logical,parameter :: do_hole_branch = .true.
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logical,parameter :: do_electron_branch = .false.
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double precision,allocatable :: de(:,:,:)
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double precision,allocatable :: ZC(:)
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@ -99,61 +101,69 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
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! GW+C satellites on hole branch
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ZSat(:,:) = 0d0
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do i=nC+1,nO
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do m=1,nS
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eSat(i,m) = eGW(i) - Om(m)
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do q=nC+1,nBas-nR
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ZSat(i,m) = ZSat(i,m) + ZC(i)*2d0*rho(i,q,m)**2/de(i,q,m)**2
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if(do_hole_branch) then
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ZSat(:,:) = 0d0
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do i=nC+1,nO
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do m=1,nS
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eSat(i,m) = eGW(i) - Om(m)
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do q=nC+1,nBas-nR
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ZSat(i,m) = ZSat(i,m) + ZC(i)*2d0*rho(i,q,m)**2/de(i,q,m)**2
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end do
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Satellite series from GW+C on hole branch'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat'
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write(*,*)'-------------------------------------------------------------------------------'
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iSat = 0
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do i=nC+1,nO
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do m=1,nS
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iSat = iSat + 1
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if(ZSat(i,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,m,eSat(i,m)*HaToeV,ZSat(i,m)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Satellite series from GW+C on hole branch'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat'
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write(*,*)'-------------------------------------------------------------------------------'
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iSat = 0
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do i=nC+1,nO
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do m=1,nS
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iSat = iSat + 1
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if(ZSat(i,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,m,eSat(i,m)*HaToeV,ZSat(i,m)
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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! GW+C satellites on electron branch
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ZSat(:,:) = 0d0
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do a=nO+1,nBas-nR
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do m=1,nS
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eSat(a,m) = eGW(a) + Om(m)
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do q=nC+1,nBas-nR
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ZSat(a,m) = ZSat(a,m) + ZC(a)*2d0*rho(a,q,m)**2/de(a,q,m)**2
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if(do_electron_branch) then
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ZSat(:,:) = 0d0
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do a=nO+1,nBas-nR
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do m=1,nS
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eSat(a,m) = eGW(a) + Om(m)
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do q=nC+1,nBas-nR
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ZSat(a,m) = ZSat(a,m) + ZC(a)*2d0*rho(a,q,m)**2/de(a,q,m)**2
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end do
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Satellite series from GW+C on electron branch'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat'
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write(*,*)'-------------------------------------------------------------------------------'
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iSat = 0
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do a=nO+1,nBas-nR
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do m=1,nS
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iSat = iSat + 1
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if(ZSat(a,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,m)*HaToeV,ZSat(a,m)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Satellite series from GW+C on electron branch'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat'
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write(*,*)'-------------------------------------------------------------------------------'
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iSat = 0
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do a=nO+1,nBas-nR
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do m=1,nS
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iSat = iSat + 1
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if(ZSat(a,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,m)*HaToeV,ZSat(a,m)
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end if
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! Testing zone
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@ -309,6 +309,10 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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print *, "Wall Time for SRG", tsrg
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print *, "Wall time MO to AO Sigma", tmo
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! Cumulant expansion
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call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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! Deallocate memory
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deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
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