mirror of https://github.com/pfloos/quack
fix bug
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7d0541778b
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3103f786d6
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@ -13,7 +13,7 @@
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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* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F T
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F F F F F F
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# * unrestricted version available
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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T T F
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn
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F F F T F F
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T T T T F F
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@ -58,9 +58,8 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
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! Memory allocation
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allocate(Ec(nAC,nspin))
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allocate(Aph(nS,nS),KA(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
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if(.not.TDA) allocate(Aph(nS,nS),KB(nS,nS))
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! Antisymmetrized kernel version
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@ -270,10 +270,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
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! End main loop
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!------------------------------------------------------------------------
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! Compute second-order correction of the Hermitization error
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! call qsGW_PT(nBas,nC,nO,nV,nR,nS,eGW,SigCm)
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! Did it actually converge?
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if(nSCF == maxSCF+1) then
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@ -1,119 +0,0 @@
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subroutine qsGW_PT(nBas,nC,nO,nV,nR,nS,e0,SigCm)
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! Compute the 1st-, 2nd-, 3rd- and 4th-order correction on the qsGW quasiparticle energies
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e0(nBas),SigCm(nBas,nBas)
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! Local variables
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integer :: x,y,z,t
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double precision :: eps
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double precision,allocatable :: e1(:),e2(:),e3(:),e4(:)
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! Allocation
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allocate(e1(nBas),e2(nBas),e3(nBas),e4(nBas))
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! Initalization
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e1(:) = 0d0
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e2(:) = 0d0
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e3(:) = 0d0
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e4(:) = 0d0
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! Print zeroth-order qsGW QP energies
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write(*,*)
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write(*,'(A50)') '-----------------------------------------------'
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write(*,'(A50)') ' 0th-order values of qsGW QP energies (eV) '
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write(*,'(A50)') '-----------------------------------------------'
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call matout(nBas,1,e0(:)*HaToeV)
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! Compute 1st-order correction of qsGW QP energies
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do x=nC+1,nBas-nR
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e1(x) = SigCm(x,x)
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end do
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write(*,*)
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write(*,'(A50)') '-----------------------------------------------'
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write(*,'(A50)') ' 1st-order correction of qsGW QP energies (eV) '
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write(*,'(A50)') '-----------------------------------------------'
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call matout(nBas,1,e1(:)*HaToeV)
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! Compute 2nd-order correction of qsGW QP energies
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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eps = e0(x) - e0(y)
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if(abs(eps) > threshold) e2(x) = e2(x) + SigCm(x,y)**2/eps
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end do
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end do
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write(*,*)
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write(*,'(A50)') '-----------------------------------------------'
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write(*,'(A50)') ' 2nd-order correction of qsGW QP energies (eV) '
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write(*,'(A50)') '-----------------------------------------------'
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call matout(nBas,1,e2(:)*HaToeV)
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! Compute 3nd-order correction of qsGW QP energies
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do z=nC+1,nBas-nR
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eps = (e0(x) - e0(y))*(e0(x) - e0(z))
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if(abs(eps) > threshold) e3(x) = e3(x) + SigCm(x,y)*SigCm(y,z)*SigCm(z,x)/eps
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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(*,'(A50)') '-----------------------------------------------'
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write(*,'(A50)') ' 3rd-order correction of qsGW QP energies (eV) '
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write(*,'(A50)') '-----------------------------------------------'
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call matout(nBas,1,e3(:)*HaToeV)
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! Compute 4nd-order correction of qsGW QP energies
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do z=nC+1,nBas-nR
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do t=nC+1,nBas-nR
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eps = (e0(x) - e0(y))*(e0(x) - e0(z))*(e0(x) - e0(t))
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if(abs(eps) > threshold) e4(x) = e4(x) + SigCm(x,y)*SigCm(y,z)*SigCm(z,t)*SigCm(t,x)/eps
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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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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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eps = (e0(x) - e0(y))**2
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if(abs(eps) > threshold) e4(x) = e4(x) - e2(x)*SigCm(x,y)**2/eps
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end do
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end do
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write(*,*)
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write(*,'(A50)') '-----------------------------------------------'
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write(*,'(A50)') ' 4th-order correction of qsGW QP energies (eV) '
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write(*,'(A50)') '-----------------------------------------------'
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call matout(nBas,1,e4(:)*HaToeV)
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end subroutine qsGW_PT
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@ -349,10 +349,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
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! End main loop
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!------------------------------------------------------------------------
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! Compute second-order correction of the Hermitization error
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!if(doGWPT) call qsGW_PT(nBas,nC,nO,nV,nR,nS,eGW,SigCm)
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! Did it actually converge?
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if(nSCF == maxSCF) then
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