PTEROSOR/QuAcK
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remove self-screening correction

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This commit is contained in:
Pierre-Francois Loos 2023-04-12 22:29:10 +02:00
parent 6515773839
commit f998fb3a13
5 changed files with 283 additions and 7 deletions
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4
input/methods
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@ -11,9 +11,9 @@
# RPA* RPAx* crRPA ppRPA
F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F T F F
F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
F F F F F F
T F F F T F
# G0T0 evGT qsGT
F F F
# * unrestricted version available

6
input/options
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@ -5,14 +5,14 @@
# CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
T T T T T
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
256 0.00001 T 5 T 0.01 F F F F
256 0.00001 T 5 T 0.01 F F T F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
10 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F T T
# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
T F T F F F
F F T F F F

4
src/GW/ufG0W0.f90
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@ -238,7 +238,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
klc = klc + 1
! if(abs(cGW(1+klc,s)) > cutoff2) &
if(abs(cGW(1+klc,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
@ -252,7 +252,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do d=nO+1,nBas-nR
kcd = kcd + 1
! if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2

275
src/GW/ufG0W0_corrected.f90 Normal file
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@ -0,0 +1,275 @@
subroutine ufG0W0_corrected(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
! Unfold G0W0 equations
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas)
! Local variables
integer :: p
integer :: s
integer :: i,j,k,l
integer :: a,b,c,d
integer :: klc,kcd,ija,iab
integer :: n2h1p,n2p1h,nH
double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:)
double precision,allocatable :: cGW(:,:)
double precision,allocatable :: eGW(:)
double precision,allocatable :: Z(:)
logical :: verbose = .true.
double precision,parameter :: cutoff1 = 0.0d0
double precision,parameter :: cutoff2 = 0.01d0
! Output variables
! Hello world
write(*,*)
write(*,*)'**********************************************'
write(*,*)'| Unfolded G0W0 calculation |'
write(*,*)'| with self-screening correction |'
write(*,*)'**********************************************'
write(*,*)
! TDA for W
write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
write(*,*)
! Dimension of the supermatrix
n2h1p = nO*(nO+1)/2*nV
n2p1h = nV*(nV+1)/2*nO
nH = 1 + n2h1p + n2p1h
! Memory allocation
allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH))
! Initialization
H(:,:) = 0d0
!---------------------------!
! Compute GW supermatrix !
!---------------------------!
! !
! | F V2h1p V2p1h | !
! | | !
! H = | V2h1p C2h1p 0 | !
! | | !
! | V2p1h 0 C2p1h | !
! !
!---------------------------!
!-------------!
! Block C2h1p !
!-------------!
ija = 0
do i=nC+1,nO
do j=i,nO
do a=nO+1,nBas-nR
ija = ija + 1
klc = 0
do k=nC+1,nO
do l=k,nO
do c=nO+1,nBas-nR
klc = klc + 1
H(1+ija,1+klc) &
= ((eHF(i) + eHF(j) - eHF(a))*Kronecker_delta(j,l)*Kronecker_delta(a,c) &
- 2d0*ERI(j,c,a,l))*Kronecker_delta(i,k)
end do
end do
end do
end do
end do
end do
!-------------!
! Block C2p1h !
!-------------!
iab = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=a,nBas-nR
iab = iab + 1
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=c,nBas-nR
kcd = kcd + 1
H(1+n2h1p+iab,1+n2h1p+kcd) &
= ((eHF(a) + eHF(b) - eHF(i))*Kronecker_delta(i,k)*Kronecker_delta(a,c) &
+ 2d0*ERI(a,k,i,c))*Kronecker_delta(b,d)
end do
end do
end do
end do
end do
end do
do p=nC+1,nBas
!---------!
! Block F !
!---------!
H(1,1) = eHF(p)
!-------------!
! Block V2h1p !
!-------------!
klc = 0
do k=nC+1,nO
do l=k,nO
do c=nO+1,nBas-nR
klc = klc + 1
H(1 ,1+klc) = sqrt(2d0)*ERI(p,c,k,l)
H(1+klc,1 ) = sqrt(2d0)*ERI(p,c,k,l)
end do
end do
end do
!-------------!
! Block V2p1h !
!-------------!
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=c,nBas-nR
kcd = kcd + 1
H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c)
end do
end do
end do
!-------------------------!
! Diagonalize supermatrix !
!-------------------------!
cGW(:,:) = H(:,:)
call diagonalize_matrix(nH,cGW,eGW)
!-----------------!
! Compute weights !
!-----------------!
do s=1,nH
Z(s) = cGW(1,s)**2
end do
!--------------!
! Dump results !
!--------------!
write(*,*)'-------------------------------------------'
write(*,'(A35,I3)')' G0W0 energies (eV) for orbital ',p
write(*,*)'-------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X)') &
'|','#','|','e_QP (eV)','|','Z','|'
write(*,*)'-------------------------------------------'
do s=1,nH
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
enddo
write(*,*)'-------------------------------------------'
write(*,*)
if(verbose) then
do s=1,nH
if(Z(s) > cutoff1) then
write(*,*)'*************************************************************'
write(*,'(1X,A20,I3,A6,I3)')'Vector for orbital ',p,' and #',s
write(*,'(1X,A7,F10.6,A13,F10.6,1X)')' e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
write(*,*)'*************************************************************'
write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
' Configuration ',' Coefficient ',' Weight '
write(*,*)'*************************************************************'
if(p <= nO) &
write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
' (',p,') ',cGW(1,s),cGW(1,s)**2
if(p > nO) &
write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
' (',p,') ',cGW(1,s),cGW(1,s)**2
klc = 0
do k=nC+1,nO
do l=nC+1,nO
do c=nO+1,nBas-nR
klc = klc + 1
if(abs(cGW(1+klc,s)) > cutoff2) &
write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
end do
end do
end do
kcd = 0
do k=nC+1,nO
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
kcd = kcd + 1
if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2) &
write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2
end do
end do
end do
write(*,*)'*************************************************************'
write(*,*)
end if
end do
end if
end do
end subroutine ufG0W0_corrected

1
src/QuAcK/QuAcK.f90
View File

@ -1093,6 +1093,7 @@ program QuAcK
call cpu_time(start_ufGW)
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
! call ufG0W0_corrected(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
call cpu_time(end_ufGW)
t_ufGW = end_ufGW - start_ufGW