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https://github.com/pfloos/quack
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GW+C
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@ -56,8 +56,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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double precision,allocatable :: XmY(:,:)
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double precision,allocatable :: rho(:,:,:)
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double precision,allocatable :: W(:,:,:,:)
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double precision,allocatable :: eGWlin(:)
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double precision,allocatable :: eGW(:)
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@ -163,6 +161,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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call RGWC(dotest,nBas,eGW,Z)
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! Perform BSE calculation
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if(dophBSE) then
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@ -233,13 +233,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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end if
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! if(.true.) then
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! allocate(W(nBas,nBas,nBas,nBas))
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! call GW_phBSE_static_kernel(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,Om,rho,W)
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! call pCCD(dotest,264,1d-7,5,nBas,nC,nO,nV,nR,ERI,W,ERHF,eGW)
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! deallocate(W)
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! end if
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! Testing zone
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73
src/GW/RGWC.f90
Normal file
73
src/GW/RGWC.f90
Normal file
@ -0,0 +1,73 @@
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subroutine RGWC(dotest,nBas,eGW,Z)
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! Perform GW+C calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: 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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! Local variables
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integer :: p
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double precision,allocatable :: eGWC(:)
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double precision,allocatable :: ZC(:)
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! Output variables
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! Hello world
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write(*,*)
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write(*,*)'*******************************'
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write(*,*)'* Restricted GW+C Calculation *'
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write(*,*)'*******************************'
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write(*,*)
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! Memory allocation
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allocate(eGWC(nBas),ZC(nBas))
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! GW+C weights
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ZC(:) = exp(1d0 - 1d0/Z(:))
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! GW+C quasiparticles
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eGWC(:) = eGW(:)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' GW+C calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z','|','ZC','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',p,'|',eGW(p)*HaToeV,'|',eGWC(p)*HaToeV,'|',Z(p),'|',ZC(p),'|'
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Testing zone
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! if(dotest) then
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! call dump_test_value('R','G0W0 correlation energy',EcRPA)
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! call dump_test_value('R','G0W0 HOMO energy',eGW(nO))
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! call dump_test_value('R','G0W0 LUMO energy',eGW(nO+1))
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! end if
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end subroutine
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@ -144,7 +144,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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end do
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write(*,*)'-------------------------------------------------------------'
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if(minval(Om(:)) < 0d0) then
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if(minval(Om(:)) < 1d-7) then
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write(*,'(1X,A40,1X)') 'Too bad, RHF solution is unstable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue:',Om(1),' au'
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@ -169,7 +169,7 @@ subroutine UHF_search(maxSCF,thresh,max_diis,guess_type,mix,level_shift,nNuc,ZNu
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end do
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write(*,*)'-------------------------------------------------------------'
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if(minval(Om_sc(:)) < 0d0) then
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if(minval(Om_sc(:)) < 1d-7) then
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write(*,'(1X,A40,1X)') 'Too bad, UHF solution is unstable!'
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write(*,'(1X,A40,1X,F15.10,A3)') 'Largest negative eigenvalue:',Om_sc(1),' au'
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