10
1
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
This commit is contained in:
Pierre-Francois Loos 2022-10-13 21:20:37 +02:00
parent f9497363b2
commit 37030fe797
2 changed files with 134 additions and 91 deletions

View File

@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
T F F F T
F F w F T
# G0T0 evGT qsGT
F F F
# MCMP2

View File

@ -31,96 +31,106 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
double precision,allocatable :: eO(:)
double precision,allocatable :: eV(:)
double precision,allocatable :: delta_2h1p(:,:,:,:)
double precision,allocatable :: delta_2p1h(:,:,:,:)
double precision,allocatable :: OVVO(:,:,:,:)
double precision,allocatable :: VOOV(:,:,:,:)
double precision,allocatable :: NVOO(:,:,:,:)
double precision,allocatable :: NOVV(:,:,:,:)
double precision,allocatable :: delta_2h1p(:,:,:,:)
double precision,allocatable :: delta_2p1h(:,:,:,:)
double precision,allocatable :: V_2h1p(:,:,:,:)
double precision,allocatable :: V_2p1h(:,:,:,:)
double precision,allocatable :: r_2h1p(:,:,:,:)
double precision,allocatable :: r_2p1h(:,:,:,:)
double precision,allocatable :: t_2h1p(:,:,:,:)
double precision,allocatable :: t_2p1h(:,:,:,:)
double precision,allocatable :: x_2h1p(:,:)
double precision,allocatable :: x_2p1h(:,:)
double precision,allocatable :: eGW(:)
double precision,allocatable :: SigGW(:,:)
double precision,allocatable :: cGW(:,:)
double precision,allocatable :: Z(:)
integer,allocatable :: order(:)
! Hello world
write(*,*)
write(*,*)'**************************************'
write(*,*)'| ring CCD calculation |'
write(*,*)'**************************************'
write(*,*)'*****************************'
write(*,*)'| CCGW calculation |'
write(*,*)'*****************************'
write(*,*)
! Create integral batches
allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV),NVOO(nBas,nV,nO,nO),NOVV(nBas,nO,nV,nV))
allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV))
OVVO(:,:,:,:) = ERI( 1:nO ,nO+1:nBas,nO+1:nBas, 1:nO )
VOOV(:,:,:,:) = ERI(nO+1:nBas , 1:nO , 1:nO ,nO+1:nBas)
NVOO(:,:,:,:) = ERI( 1:nBas ,nO+1:nBas, 1:nO , 1:nO )
NOVV(:,:,:,:) = ERI( 1:nBas , 1:nO ,nO+1:nBas,nO+1:nBas)
! Form energy denominator and guess amplitudes
allocate(eO(nO),eV(nV))
allocate(delta_2h1p(nO,nO,nV,nBas),delta_2p1h(nO,nV,nV,nBas))
allocate(V_2h1p(nBas,nO,nO,nV),V_2p1h(nBas,nO,nV,nV))
allocate(t_2h1p(nO,nO,nV,nBas),t_2p1h(nO,nV,nV,nBas))
allocate(x_2h1p(nBas,nBas),x_2p1h(nBas,nBas))
eO(:) = e(1:nO)
eV(:) = e(nO+1:nBas)
do i=nC+1,nO
do j=nC+1,nO
do a=1,nV-nR
do p=nC+1,nBas-nR
delta_2h1p(i,j,a,p) = eO(i) + eO(j) - eV(a) - e(p)
t_2h1p(i,j,a,p) = - sqrt(2d0)*NVOO(p,a,i,j)/delta_2h1p(i,j,a,p)
V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,j,i)
end do
end do
end do
end do
do a=1,nV-nR
do b=1,nV-nR
do i=nC+1,nO
do i=nC+1,nO
do a=1,nV-nR
do b=1,nV-nR
do p=nC+1,nBas-nR
delta_2p1h(i,a,b,p) = eV(a) + eV(b) - eO(i) - e(p)
t_2p1h(i,a,b,p) = - sqrt(2d0)*NOVV(p,i,b,a)/delta_2p1h(i,a,b,p)
V_2p1h(p,i,a,b) = sqrt(2d0)*ERI(p,i,nO+b,nO+a)
end do
end do
end do
end do
! Initialization
allocate(r_2h1p(nO,nO,nV,nBas),r_2p1h(nO,nV,nV,nBas))
allocate(eGW(nBas),Z(nBas))
allocate(eGW(nBas),SigGW(nBas,nBas),cGW(nBas,nBas),Z(nBas))
allocate(order(nBas))
Conv = 1d0
nSCF = 0
t_2h1p(:,:,:,:) = 0d0
t_2p1h(:,:,:,:) = 0d0
!------------------------------------------------------------------------
! Main SCF loop
!------------------------------------------------------------------------
write(*,*)
write(*,*)'----------------------------------------------------'
write(*,*)'| CCGW calculation |'
write(*,*)'----------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
write(*,*)'----------------------------------------------'
write(*,*)'| CCGW calculation |'
write(*,*)'----------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','HOMO','|','LUMO','|','Conv','|'
write(*,*)'----------------------------------------------------'
write(*,*)'----------------------------------------------'
do while(Conv > thresh .and. nSCF < maxSCF)
@ -128,129 +138,166 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
nSCF = nSCF + 1
! Compute intermediates
x_2h1p(:,:) = 0d0
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do k=nC+1,nO
do l=nC+1,nO
do c=1,nV-nR
x_2h1p(p,q) = x_2h1p(p,q) + V_2h1p(q,k,l,c)*t_2h1p(k,l,c,p)
end do
end do
end do
end do
end do
x_2p1h(:,:) = 0d0
do p=nC+1,nBas-nR
do q=nC+1,nBas-nR
do k=nC+1,nO
do c=1,nV-nR
do d=1,nV-nR
x_2p1h(p,q) = x_2p1h(p,q) + V_2p1h(q,k,c,d)*t_2p1h(k,c,d,p)
end do
end do
end do
end do
end do
! Compute residual for 2h1p sector
do i=nC+1,nO
do j=nC+1,nO
do a=1,nV-nR
do p=nC+1,nBas-nR
r_2h1p(i,j,a,p) = sqrt(2d0)*NVOO(p,a,i,j) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p)
r_2h1p(i,j,a,p) = V_2h1p(p,i,j,a) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p)
do k=nC+1,nO
do c=1,nV-nR
r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - 2d0*OVVO(j,c,a,k)*t_2h1p(i,k,c,p)
do l=nC+1,nO
do q=nC+1,nBas-nR
r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - sqrt(2d0)*t_2h1p(i,j,a,q)*NVOO(q,c,k,l)*t_2h1p(k,l,c,p)
end do
end do
do d=1,nV-nR
do q=nC+1,nBas-nR
r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - sqrt(2d0)*t_2h1p(i,j,a,q)*NOVV(q,k,d,c)*t_2p1h(k,c,d,p)
end do
end do
end do
end do
do q=nC+1,nBas-nR
r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - t_2h1p(i,j,a,q)*x_2h1p(p,q) - t_2h1p(i,j,a,q)*x_2p1h(p,q)
end do
end do
end do
end do
end do
! Compute residual for 2p1h sector
do i=nC+1,nO
do a=1,nV-nR
do b=1,nV-nR
do p=nC+1,nBas-nR
r_2p1h(i,a,b,p) = sqrt(2d0)*NOVV(p,i,b,a) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p)
r_2p1h(i,a,b,p) = V_2p1h(p,i,a,b) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p)
do k=nC+1,nO
do c=1,nV-nR
r_2p1h(p,i,a,b) = r_2p1h(p,i,a,b) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b,p)
do l=nC+1,nO
do q=nC+1,nBas-nR
r_2p1h(p,i,a,b) = r_2p1h(p,i,a,b) - sqrt(2d0)*t_2p1h(i,a,b,q)*NVOO(q,c,k,l)*t_2h1p(k,l,c,p)
end do
end do
do d=1,nV-nR
do q=nC+1,nBas-nR
r_2p1h(p,i,a,b) = r_2p1h(p,i,a,b) - sqrt(2d0)*t_2p1h(i,a,b,q)*NOVV(q,k,d,c)*t_2p1h(k,c,d,p)
end do
end do
r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b,p)
end do
end do
do q=nC+1,nBas-nR
r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) - t_2p1h(i,a,b,q)*x_2h1p(p,q) - t_2p1h(i,a,b,q)*x_2p1h(p,q)
end do
end do
end do
end do
end do
! Check convergence
Conv = max(maxval(abs(r_2h1p)),maxval(abs(r_2p1h)))
! Update amplitudes
t_2h1p = t_2h1p - r_2h1p/delta_2h1p
t_2p1h = t_2p1h - r_2p1h/delta_2p1h
t_2h1p(:,:,:,:) = t_2h1p(:,:,:,:) - r_2h1p(:,:,:,:)/delta_2h1p(:,:,:,:)
t_2p1h(:,:,:,:) = t_2p1h(:,:,:,:) - r_2p1h(:,:,:,:)/delta_2p1h(:,:,:,:)
! Compute correlation energy
eGW(:) = e(:)
SigGW(:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
SigGW(p,p) = SigGW(p,p) + e(p)
do q=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=1,nV-nR
SigGW(p,q) = SigGW(p,q) + V_2h1p(p,i,j,a)*t_2h1p(i,j,a,q)
end do
end do
end do
do i=nC+1,nO
do a=1,nV-nR
do b=1,nV-nR
eGW(p) = eGW(p) + sqrt(2d0)*t_2h1p(i,j,a,p)*NVOO(p,a,i,j)
SigGW(p,q) = SigGW(p,q) + V_2p1h(p,i,a,b)*t_2p1h(i,a,b,q)
end do
end do
end do
end do
do i=nC+1,nO
do a=1,nV-nR
do b=1,nV-nR
eGW(p) = eGW(p) + sqrt(2d0)*t_2p1h(i,a,b,p)*NOVV(p,i,a,b)
end do
end do
end do
end do
call diagonalize_general_matrix(nBas,SigGW,eGW,cGW)
do p=1,nBas
order(p) = p
end do
call quick_sort(eGW,order,nBas)
call set_order(cGW,order,nBas,nBas)
! Renormalization factor
Z(:) = 1d0
! Dump results
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',eGW(nO),'|',eGW(nO+1),'|',Conv,'|'
write(*,'(1X,A1,1X,I3,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',eGW(nO)*HaToeV,'|',eGW(nO+1)*HaToeV,'|',Conv,'|'
enddo
write(*,*)'----------------------------------------------------'
write(*,*)'----------------------------------------------'
!------------------------------------------------------------------------
! End of SCF loop
!------------------------------------------------------------------------
@ -282,8 +329,4 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
enddo
write(*,*)'-------------------------------------------------------------------------------'
!------------------------------------------------------------------------
! EOM section
!------------------------------------------------------------------------
end subroutine CCGW