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This commit is contained in:
Antoine Marie 2023-04-20 17:00:34 +02:00
parent 78cefb5759
commit c74579254d
4 changed files with 216 additions and 112 deletions
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1
include/parameters.h
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@ -16,6 +16,7 @@
double precision,parameter :: HaToeV = 27.21138602d0 double precision,parameter :: HaToeV = 27.21138602d0
double precision,parameter :: pmtoau = 0.0188973d0 double precision,parameter :: pmtoau = 0.0188973d0
double precision,parameter :: BoToAn = 0.529177249d0 double precision,parameter :: BoToAn = 0.529177249d0
double precision,parameter :: AnToBo = 1.889716165d0
double precision,parameter :: auToD = 2.5415802529d0 double precision,parameter :: auToD = 2.5415802529d0
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0) double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)

2
input/methods
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@ -11,7 +11,7 @@
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F T 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 F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT

163
src/GW/ufG0W0.f90
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@ -1,4 +1,4 @@
subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF) subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,TDA_W)
! Unfold G0W0 equations ! Unfold G0W0 equations
@ -17,6 +17,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
logical,intent(in) :: TDA_W
! Local variables ! Local variables
@ -24,14 +25,21 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
integer :: s integer :: s
integer :: i,j,k,l integer :: i,j,k,l
integer :: a,b,c,d integer :: a,b,c,d
integer :: klc,kcd,ija,iab integer :: jb,kc,ia,ja
integer :: klc,kcd,ija,ijb,iab,jab
integer :: ispin
double precision :: EcRPA
integer :: n2h1p,n2p1h,nH integer :: n2h1p,n2p1h,nH
double precision,external :: Kronecker_delta double precision,external :: Kronecker_delta
double precision,allocatable :: H(:,:) double precision,allocatable :: H(:,:)
double precision,allocatable :: cGW(:,:) double precision,allocatable :: cGW(:,:)
double precision,allocatable :: eGW(:) double precision,allocatable :: eGW(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:)
logical :: verbose = .true. logical :: verbose = .true.
double precision,parameter :: cutoff1 = 0.0d0 double precision,parameter :: cutoff1 = 0.0d0
@ -47,37 +55,41 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
write(*,*)'**********************************************' write(*,*)'**********************************************'
write(*,*) write(*,*)
! TDA for W ! Dimension of the supermatrix
write(*,*) 'Tamm-Dancoff approximation for dynamic screening by default!' n2h1p = nO*nO*nV
write(*,*)
! Dimension of the supermatrix
n2h1p = nO*nO*nS
n2p1h = nV*nV*nO n2p1h = nV*nV*nO
nH = 1 + n2h1p + n2p1h nH = 1 + n2h1p + n2p1h
! Memory allocation ! Memory allocation
allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH)) allocate(H(nH,nH),cGW(nH,nH),eGW(nH),Z(nH))
! Initialization ! Initialization
H(:,:) = 0d0 H(:,:) = 0d0
!---------------------------! p=nO !Compute only the HOMO!
! Compute GW supermatrix !
!---------------------------!
! !
! | F V2h1p V2p1h | !
! | | !
! H = | V2h1p C2h1p 0 | !
! | | !
! | V2p1h 0 C2p1h | !
! !
!---------------------------!
if (TDA_W) then
! TDA for W
write(*,*) 'Tamm-Dancoff approximation'
write(*,*) 'No need to compute RPA quantities first'
write(*,*)
!---------------------------!
! Compute GW supermatrix !
!---------------------------!
! !
! | F V2h1p V2p1h | !
! | | !
! H = | V2h1p C2h1p 0 | !
! | | !
! | V2p1h 0 C2p1h | !
! !
!---------------------------!
!-------------! !-------------!
! Block C2h1p ! ! Block C2h1p !
!-------------! !-------------!
@ -134,8 +146,6 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do end do
end do end do
do p=nC+1,nBas
!---------! !---------!
! Block F ! ! Block F !
!---------! !---------!
@ -145,7 +155,6 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------! !-------------!
! Block V2h1p ! ! Block V2h1p !
!-------------! !-------------!
klc = 0 klc = 0
do k=nC+1,nO do k=nC+1,nO
do l=nC+1,nO do l=nC+1,nO
@ -162,13 +171,12 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
!-------------! !-------------!
! Block V2p1h ! ! Block V2p1h !
!-------------! !-------------!
kcd = 0 kcd = 0
do k=nC+1,nO do k=nC+1,nO
do c=nO+1,nBas-nR do c=nO+1,nBas-nR
do d=nO+1,nBas-nR do d=nO+1,nBas-nR
kcd = kcd + 1
kcd = kcd + 1
H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c) H(1 ,1+n2h1p+kcd) = sqrt(2d0)*ERI(p,k,d,c)
H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c) H(1+n2h1p+kcd,1 ) = sqrt(2d0)*ERI(p,k,d,c)
@ -176,6 +184,102 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end do end do
end do end do
else
! No TDA for W
write(*,*) 'NO Tamm-Dancoff approximation'
write(*,*) 'A prior RPA calculation will be done'
write(*,*)
!---------------------------!
! Compute GW supermatrix !
!---------------------------!
! !
! | F W2h1p W2p1h | !
! | | !
! H = | W2h1p D2h1p 0 | !
! | | !
! | W2p1h 0 D2p1h | !
! !
!---------------------------!
! Memory allocation !
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS))
! Spin manifold
ispin = 1
!-------------------!
! Compute screening !
!-------------------!
call linear_response(ispin,.true.,TDA_W,0d0,nBas,nC,nO,nV,nR,nS,1d0, &
eHF,ERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
!--------------------------!
! Compute spectral weights !
!--------------------------!
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
!---------!
! Block F !
!---------!
H(1,1) = eHF(p)
!-------------!
! Block D2h1p !
!-------------!
ija = 0
do i=nC+1,nO
do ja=1,nS
ija = ija + 1
H(1+ija,1+ija) = eHF(i) - OmRPA(ja)
end do
end do
!-------------!
! Block W2h1p !
!-------------!
ija = 0
do i=nC+1,nO
do ja=1,nS
ija = ija + 1
H(1 ,1+ija) = sqrt(2d0)*rho_RPA(p,i,ja)
H(1+ija,1 ) = sqrt(2d0)*rho_RPA(p,i,ja)
end do
end do
!-------------!
! Block D2h1p !
!-------------!
iab = 0
do b=nO+1,nBas-nR
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
iab = iab + 1
H(1+n2h1p+iab,1+n2h1p+iab) = eHF(b) + OmRPA(ia)
end do
end do
end do
!-------------!
! Block W2p1h !
!-------------!
iab = 0
do b=nO+1,nBas-nR
ia = 0
do i=nC+1,nO
do a=nO+1,nBas-nR
ia = ia + 1
iab = iab + 1
H(1 ,1+n2h1p+iab) = sqrt(2d0)*rho_RPA(p,b,ia)
H(1+n2h1p+iab,1 ) = sqrt(2d0)*rho_RPA(p,b,ia)
end do
end do
end do
end if
!-------------------------! !-------------------------!
! Diagonalize supermatrix ! ! Diagonalize supermatrix !
!-------------------------! !-------------------------!
@ -238,7 +342,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
klc = klc + 1 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)') & 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 ' (',k,',',l,') -> (',c,') ',cGW(1+klc,s),cGW(1+klc,s)**2
@ -252,7 +356,7 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
do d=nO+1,nBas-nR do d=nO+1,nBas-nR
kcd = kcd + 1 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)') & 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 ' (',k,') -> (',c,',',d,') ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2
@ -269,6 +373,5 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
end if end if
end do
end subroutine ufG0W0 end subroutine ufG0W0

2
src/utils/read_geometry.f90
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@ -48,7 +48,7 @@ subroutine read_geometry(nNuc,ZNuc,rNuc,ENuc)
do i=1,nNuc-1 do i=1,nNuc-1
do j=i+1,nNuc do j=i+1,nNuc
RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2 RAB = (rNuc(i,1)-rNuc(j,1))**2 + (rNuc(i,2)-rNuc(j,2))**2 + (rNuc(i,3)-rNuc(j,3))**2
ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB) ENuc = ENuc + ZNuc(i)*ZNuc(j)/(AnToBo*sqrt(RAB))
enddo enddo
enddo enddo