mirror of
https://github.com/pfloos/quack
synced 2024-11-06 22:24:03 +01:00
adding ufGW to methods
This commit is contained in:
parent
75b35bf3dd
commit
27181b85e4
@ -12,8 +12,8 @@
|
||||
F F F
|
||||
# G0F2* evGF2* qsGF2* G0F3 evGF3
|
||||
F F F F F
|
||||
# G0W0* evGW* qsGW*
|
||||
T F F
|
||||
# G0W0* evGW* qsGW* ufG0W0 ufGW
|
||||
T F F T T
|
||||
# G0T0 evGT qsGT
|
||||
F F F
|
||||
# MCMP2
|
||||
|
||||
213
src/MBPT/ufG0W0.f90
Normal file
213
src/MBPT/ufG0W0.f90
Normal file
@ -0,0 +1,213 @@
|
||||
subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Unfold G0W0 equations
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
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(:)
|
||||
|
||||
! Output variables
|
||||
|
||||
! Hello world
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'**********************************************'
|
||||
write(*,*)'| Unfolded G0W0 calculation |'
|
||||
write(*,*)'**********************************************'
|
||||
write(*,*)
|
||||
|
||||
! TDA for W
|
||||
|
||||
write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!'
|
||||
write(*,*)
|
||||
|
||||
! Dimension of the supermatrix
|
||||
|
||||
n2h1p = nO*nO*nS
|
||||
n2p1h = nV*nV*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=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ija = ija + 1
|
||||
|
||||
klc = 0
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,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=nO+1,nBas-nR
|
||||
iab = iab + 1
|
||||
|
||||
kcd = 0
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,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=nC+1,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=nO+1,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 !
|
||||
!-----------------!
|
||||
|
||||
Z(:) = 0d0
|
||||
do s=1,nH
|
||||
Z(s) = 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(*,*)
|
||||
|
||||
end do
|
||||
|
||||
end subroutine ufG0W0
|
||||
@ -115,7 +115,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
do d=nO+1,nBas-nR
|
||||
kcd = kcd + 1
|
||||
|
||||
H(p ,nBas+n2h1P+kcd) = sqrt(2d0)*ERI(p,k,d,c)
|
||||
H(p ,nBas+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
|
||||
H(nBas+n2h1p+kcd,p ) = sqrt(2d0)*ERI(p,k,d,c)
|
||||
|
||||
end do
|
||||
@ -201,24 +201,21 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
! Dump results !
|
||||
!--------------!
|
||||
|
||||
write(*,*) '--------------------------------------------'
|
||||
write(*,*) ' GW supermatrix quasiparticle energies (eV) '
|
||||
write(*,*) '--------------------------------------------'
|
||||
write(*,*)
|
||||
call matout(nH,1,HaToeV*eGW(:))
|
||||
write(*,*)
|
||||
write(*,*) '-----------------------'
|
||||
write(*,*) ' Quasiparticle weights '
|
||||
write(*,*) '-----------------------'
|
||||
write(*,*)
|
||||
call matout(nH,1,Z(:))
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*) '-------------------------'
|
||||
! write(*,*) ' GW supermatrix orbitals '
|
||||
! write(*,*) '-------------------------'
|
||||
! write(*,*)
|
||||
! call matout(nH,nH,H)
|
||||
! write(*,*)
|
||||
|
||||
write(*,*)'-------------------------------------------'
|
||||
write(*,*)' unfolded GW energies (eV) '
|
||||
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(*,*)
|
||||
|
||||
end subroutine ufGW
|
||||
|
||||
@ -15,7 +15,7 @@ program QuAcK
|
||||
logical :: doRPA,doRPAx,doppRPA
|
||||
logical :: doADC
|
||||
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical :: doG0W0,doevGW,doqsGW,doufGW
|
||||
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical :: doG0T0,doevGT,doqsGT
|
||||
logical :: doMCMP2,doMinMCMP2
|
||||
logical :: doGTGW = .false.
|
||||
@ -169,6 +169,7 @@ program QuAcK
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
doMCMP2)
|
||||
|
||||
@ -1025,10 +1026,24 @@ program QuAcK
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufGW calculatiom
|
||||
! Perform ufG0W0 calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
doufGW = .true.
|
||||
if(doufG0W0) then
|
||||
|
||||
call cpu_time(start_ufGW)
|
||||
call ufG0W0(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||
call cpu_time(end_ufGW)
|
||||
|
||||
t_ufGW = end_ufGW - start_ufGW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufG0W0 = ',t_ufGW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Perform ufGW calculatiom
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
if(doufGW) then
|
||||
|
||||
|
||||
@ -7,6 +7,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doG0F2,doevGF2,doqsGF2, &
|
||||
doG0F3,doevGF3, &
|
||||
doG0W0,doevGW,doqsGW, &
|
||||
doufG0W0,doufGW, &
|
||||
doG0T0,doevGT,doqsGT, &
|
||||
doMCMP2)
|
||||
|
||||
@ -23,7 +24,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
|
||||
logical,intent(out) :: doRPA,doRPAx,doppRPA
|
||||
logical,intent(out) :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW
|
||||
logical,intent(out) :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW
|
||||
logical,intent(out) :: doG0T0,doevGT,doqsGT
|
||||
logical,intent(out) :: doMCMP2
|
||||
|
||||
@ -73,12 +74,14 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
doevGF3 = .false.
|
||||
|
||||
doG0W0 = .false.
|
||||
doevGT = .false.
|
||||
doqsGT = .false.
|
||||
|
||||
doG0T0 = .false.
|
||||
doevGW = .false.
|
||||
doqsGW = .false.
|
||||
doufG0W0 = .false.
|
||||
doufGW = .false.
|
||||
|
||||
doG0T0 = .false.
|
||||
doevGT = .false.
|
||||
doqsGT = .false.
|
||||
|
||||
doMCMP2 = .false.
|
||||
|
||||
@ -146,10 +149,12 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
|
||||
! Read GW methods
|
||||
|
||||
read(1,*)
|
||||
read(1,*) answer1,answer2,answer3
|
||||
read(1,*) answer1,answer2,answer3,answer4,answer5
|
||||
if(answer1 == 'T') doG0W0 = .true.
|
||||
if(answer2 == 'T') doevGW = .true.
|
||||
if(answer3 == 'T') doqsGW = .true.
|
||||
if(answer4 == 'T') doufG0W0 = .true.
|
||||
if(answer5 == 'T') doufGW = .true.
|
||||
|
||||
! Read GT methods
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user