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fix bug

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This commit is contained in:
Pierre-Francois Loos 2023-07-20 16:03:09 +02:00
parent 7d0541778b
commit 3103f786d6
6 changed files with 4 additions and 132 deletions
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4
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F T F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F T F F F F F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T T F T T F
# BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn # BSE: phBSE phBSE2 ppBSE dBSE dTDA evDyn
F F F T F F T T T T F F

3
src/GW/GW_phACFDT.f90
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@ -58,9 +58,8 @@ subroutine GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,e
! Memory allocation ! Memory allocation
allocate(Ec(nAC,nspin)) allocate(Ec(nAC,nspin))
allocate(Aph(nS,nS),KA(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS)) rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
if(.not.TDA) allocate(Aph(nS,nS),KB(nS,nS))
! Antisymmetrized kernel version ! Antisymmetrized kernel version

4
src/GW/qsGW.f90
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@ -270,10 +270,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
! End main loop ! End main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute second-order correction of the Hermitization error
! call qsGW_PT(nBas,nC,nO,nV,nR,nS,eGW,SigCm)
! Did it actually converge? ! Did it actually converge?
if(nSCF == maxSCF+1) then if(nSCF == maxSCF+1) then

119
src/GW/qsGW_PT.f90
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@ -1,119 +0,0 @@
subroutine qsGW_PT(nBas,nC,nO,nV,nR,nS,e0,SigCm)
! Compute the 1st-, 2nd-, 3rd- and 4th-order correction on the qsGW quasiparticle energies
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: e0(nBas),SigCm(nBas,nBas)
! Local variables
integer :: x,y,z,t
double precision :: eps
double precision,allocatable :: e1(:),e2(:),e3(:),e4(:)
! Allocation
allocate(e1(nBas),e2(nBas),e3(nBas),e4(nBas))
! Initalization
e1(:) = 0d0
e2(:) = 0d0
e3(:) = 0d0
e4(:) = 0d0
! Print zeroth-order qsGW QP energies
write(*,*)
write(*,'(A50)') '-----------------------------------------------'
write(*,'(A50)') ' 0th-order values of qsGW QP energies (eV) '
write(*,'(A50)') '-----------------------------------------------'
call matout(nBas,1,e0(:)*HaToeV)
! Compute 1st-order correction of qsGW QP energies
do x=nC+1,nBas-nR
e1(x) = SigCm(x,x)
end do
write(*,*)
write(*,'(A50)') '-----------------------------------------------'
write(*,'(A50)') ' 1st-order correction of qsGW QP energies (eV) '
write(*,'(A50)') '-----------------------------------------------'
call matout(nBas,1,e1(:)*HaToeV)
! Compute 2nd-order correction of qsGW QP energies
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
eps = e0(x) - e0(y)
if(abs(eps) > threshold) e2(x) = e2(x) + SigCm(x,y)**2/eps
end do
end do
write(*,*)
write(*,'(A50)') '-----------------------------------------------'
write(*,'(A50)') ' 2nd-order correction of qsGW QP energies (eV) '
write(*,'(A50)') '-----------------------------------------------'
call matout(nBas,1,e2(:)*HaToeV)
! Compute 3nd-order correction of qsGW QP energies
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do z=nC+1,nBas-nR
eps = (e0(x) - e0(y))*(e0(x) - e0(z))
if(abs(eps) > threshold) e3(x) = e3(x) + SigCm(x,y)*SigCm(y,z)*SigCm(z,x)/eps
end do
end do
end do
write(*,*)
write(*,'(A50)') '-----------------------------------------------'
write(*,'(A50)') ' 3rd-order correction of qsGW QP energies (eV) '
write(*,'(A50)') '-----------------------------------------------'
call matout(nBas,1,e3(:)*HaToeV)
! Compute 4nd-order correction of qsGW QP energies
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
do z=nC+1,nBas-nR
do t=nC+1,nBas-nR
eps = (e0(x) - e0(y))*(e0(x) - e0(z))*(e0(x) - e0(t))
if(abs(eps) > threshold) e4(x) = e4(x) + SigCm(x,y)*SigCm(y,z)*SigCm(z,t)*SigCm(t,x)/eps
end do
end do
end do
end do
do x=nC+1,nBas-nR
do y=nC+1,nBas-nR
eps = (e0(x) - e0(y))**2
if(abs(eps) > threshold) e4(x) = e4(x) - e2(x)*SigCm(x,y)**2/eps
end do
end do
write(*,*)
write(*,'(A50)') '-----------------------------------------------'
write(*,'(A50)') ' 4th-order correction of qsGW QP energies (eV) '
write(*,'(A50)') '-----------------------------------------------'
call matout(nBas,1,e4(:)*HaToeV)
end subroutine qsGW_PT

4
src/GW/qsUGW.f90
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@ -349,10 +349,6 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
! End main loop ! End main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute second-order correction of the Hermitization error
!if(doGWPT) call qsGW_PT(nBas,nC,nO,nV,nR,nS,eGW,SigCm)
! Did it actually converge? ! Did it actually converge?
if(nSCF == maxSCF) then if(nSCF == maxSCF) then