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quack/src/MBPT/evGF3.f90

495 lines
13 KiB
Fortran
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subroutine evGF3(maxSCF,thresh,max_diis,renormalization,nBas,nC,nO,nV,nR,V,e0)
! Perform third-order Green function calculation in diagonal approximation
implicit none
include 'parameters.h'
! Input variables
double precision,intent(in) :: thresh
integer,intent(in) :: maxSCF,max_diis,renormalization
integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: e0(nBas),V(nBas,nBas,nBas,nBas)
! Local variables
integer :: nSCF
integer :: n_diis
double precision :: eps,eps1,eps2,Conv
double precision :: rcond
double precision,allocatable :: Sig2(:),SigInf(:),Sig3(:),eGF3(:),eOld(:)
double precision,allocatable :: App(:,:),Bpp(:,:),Cpp(:,:),Dpp(:,:)
double precision,allocatable :: Z(:),X2h1p(:),X1h2p(:),Sig2h1p(:),Sig1h2p(:)
double precision,allocatable :: error_diis(:,:),e_diis(:,:)
integer :: i,j,k,l,a,b,c,d,p
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| Third-order Green function calculation |'
write(*,*)'************************************************'
write(*,*)
! Memory allocation
allocate(eGF3(nBas),eOld(nBas), &
Sig2(nBas),SigInf(nBas),Sig3(nBas), &
App(nBas,6),Bpp(nBas,2),Cpp(nBas,6),Dpp(nBas,6), &
Z(nBas),X2h1p(nBas),X1h2p(nBas),Sig2h1p(nBas),Sig1h2p(nBas), &
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
!------------------------------------------------------------------------
! Compute third-order frequency-independent contribution
!------------------------------------------------------------------------
App(:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do k=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps1 = e0(j) + e0(i) - e0(a) - e0(b)
eps2 = e0(k) + e0(i) - e0(a) - e0(b)
App(p,1) = App(p,1) &
- (2d0*V(p,k,p,j) - V(p,k,j,p))*(2d0*V(j,i,a,b) - V(j,i,b,a))*V(a,b,k,i)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do c=nO+1,nBas-nR
eps1 = e0(j) + e0(i) - e0(a) - e0(b)
eps2 = e0(j) + e0(i) - e0(a) - e0(c)
App(p,2) = App(p,2) &
+ (2d0*V(p,c,p,b) - V(p,c,b,p))*(2d0*V(j,i,a,b) - V(j,i,b,a))*V(j,i,c,a)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do c=nO+1,nBas-nR
eps1 = e0(j) + e0(i) - e0(a) - e0(b)
eps2 = e0(j) - e0(c)
App(p,3) = App(p,3) &
+ (2d0*V(p,c,p,j) - V(p,c,j,p))*(2d0*V(j,i,a,b) - V(j,i,b,a))*V(a,b,c,i)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
App(:,4) = App(:,3)
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do k=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps1 = e0(j) + e0(i) - e0(a) - e0(b)
eps2 = e0(k) - e0(b)
App(p,5) = App(p,5) &
- (2d0*V(p,b,p,k) - V(p,b,k,p))*(2d0*V(j,i,a,b) - V(j,i,b,a))*V(i,j,k,a)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
App(:,6) = App(:,5)
! Frequency-independent part of the third-order self-energy
SigInf(:) = App(:,1) + App(:,2) + App(:,3) + App(:,4) + App(:,5) + App(:,6)
!------------------------------------------------------------------------
! Main SCF loop
!------------------------------------------------------------------------
nSCF = 0
n_diis = 0
Conv = 1d0
Sig2(:) = 0d0
Sig3(:) = 0d0
e_diis(:,:) = 0d0
error_diis(:,:) = 0d0
eGF3(:) = e0(:)
eOld(:) = e0(:)
do while(Conv > thresh .and. nSCF < maxSCF)
! Frequency-dependent second-order contribution
Bpp(:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
eps = eGF3(p) + e0(a) - e0(i) - e0(j)
Bpp(p,1) = Bpp(p,1) &
+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(p,a,i,j)/eps
enddo
enddo
enddo
enddo
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps = eGF3(p) + e0(i) - e0(a) - e0(b)
Bpp(p,2) = Bpp(p,2) &
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(p,i,a,b)/eps
enddo
enddo
enddo
enddo
! Total second-order Green function
Sig2(:) = Bpp(:,1) + Bpp(:,2)
! Frequency-dependent third-order contribution: "C" terms
Cpp(:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do c=nO+1,nBas-nR
do d=nO+1,nBas-nR
eps1 = eGF3(p) + e0(i) - e0(a) - e0(b)
eps2 = eGF3(p) + e0(i) - e0(c) - e0(d)
Cpp(p,1) = Cpp(p,1) &
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(a,b,c,d)*V(p,i,c,d)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do k=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps1 = eGF3(p) + e0(i) - e0(a) - e0(b)
eps2 = e0(j) + e0(k) - e0(a) - e0(b)
Cpp(p,2) = Cpp(p,2) &
+ (2d0*V(p,i,a,b) - V(p,i,b,a))*V(a,b,j,k)*V(p,i,j,k)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
Cpp(:,3) = Cpp(:,2)
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do c=nO+1,nBas-nR
eps1 = eGF3(p) + e0(a) - e0(i) - e0(j)
eps2 = e0(i) + e0(j) - e0(b) - e0(c)
Cpp(p,4) = Cpp(p,4) &
+ (2d0*V(p,a,i,j) - V(p,a,j,i))*V(i,j,b,c)*V(p,a,b,c)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
Cpp(:,5) = Cpp(:,4)
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do k=nC+1,nO
do l=nC+1,nO
do a=nO+1,nBas-nR
eps1 = eGF3(p) + e0(a) - e0(i) - e0(j)
eps2 = eGF3(p) + e0(a) - e0(k) - e0(l)
Cpp(p,6) = Cpp(p,6) &
- (2d0*V(p,a,k,l) - V(p,a,l,k))*V(k,l,i,j)*V(p,a,i,j)/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
! Frequency-dependent third-order contribution: "D" terms
Dpp(:,:) = 0d0
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do c=nO+1,nBas-nR
eps1 = eGF3(p) + e0(i) - e0(a) - e0(b)
eps2 = eGF3(p) + e0(j) - e0(b) - e0(c)
Dpp(p,1) = Dpp(p,1) &
+ V(p,i,a,b)*(V(a,j,i,c)*( V(p,j,c,b) - 2d0*V(p,j,b,c)) &
+ V(a,j,c,i)*( V(p,j,b,c) - 2d0*V(p,j,c,b)))/(eps1*eps2)
Dpp(p,1) = Dpp(p,1) &
+ V(p,i,b,a)*(V(a,j,i,c)*(4d0*V(p,j,b,c) - 2d0*V(p,j,c,b)) &
+ V(a,j,c,i)*( V(p,j,c,b) - 2d0*V(p,j,b,c)))/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
do c=nO+1,nBas-nR
eps1 = eGF3(p) + e0(i) - e0(a) - e0(c)
eps2 = e0(i) + e0(j) - e0(a) - e0(b)
Dpp(p,2) = Dpp(p,2) &
+ V(p,i,c,a)*(V(a,b,i,j)*(4d0*V(p,b,c,j) - 2d0*V(p,b,j,c)) &
+ V(a,b,j,i)*( V(p,b,j,c) - 2d0*V(p,b,c,j)))/(eps1*eps2)
Dpp(p,2) = Dpp(p,2) &
+ V(p,i,a,c)*(V(a,b,i,j)*( V(p,b,j,c) - 2d0*V(p,b,c,j)) &
+ V(a,b,j,i)*( V(p,b,c,j) - 2d0*V(p,b,j,c)))/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
Dpp(:,3) = Dpp(:,2)
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do k=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps1 = eGF3(p) + e0(a) - e0(j) - e0(k)
eps2 = e0(i) + e0(j) - e0(a) - e0(b)
Dpp(p,4) = Dpp(p,4) &
+ V(p,a,k,j)*(V(j,i,a,b)*(4d0*V(p,i,k,b) - 2d0*V(p,i,b,k)) &
+ V(j,i,b,a)*( V(p,i,b,k) - 2d0*V(p,i,k,b)))/(eps1*eps2)
Dpp(p,4) = Dpp(p,4) &
+ V(p,a,j,k)*(V(j,i,a,b)*( V(p,i,b,k) - 2d0*V(p,i,k,b)) &
+ V(j,i,b,a)*( V(p,i,k,b) - 2d0*V(p,i,b,k)))/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
Dpp(:,5) = Dpp(:,4)
do p=nC+1,nBas-nR
do i=nC+1,nO
do j=nC+1,nO
do k=nC+1,nO
do a=nO+1,nBas-nR
do b=nO+1,nBas-nR
eps1 = eGF3(p) + e0(a) - e0(i) - e0(k)
eps2 = eGF3(p) + e0(b) - e0(j) - e0(k)
Dpp(p,6) = Dpp(p,6) &
- V(p,a,k,i)*(V(i,b,a,j)*(4d0*V(p,b,k,j) - 2d0*V(p,b,j,k)) &
+ V(i,b,j,a)*( V(p,b,j,k) - 2d0*V(p,b,k,j)))/(eps1*eps2)
Dpp(p,6) = Dpp(p,6) &
- V(p,a,i,k)*(V(i,b,a,j)*( V(p,b,j,k) - 2d0*V(p,b,k,j)) &
+ V(i,b,j,a)*( V(p,b,k,j) - 2d0*V(p,b,j,k)))/(eps1*eps2)
enddo
enddo
enddo
enddo
enddo
enddo
! Compute renormalization factor (if required)
Z(:) = 1d0
if(renormalization == 0) then
Sig3(:) = SigInf(:) &
+ Cpp(:,1) + Cpp(:,2) + Cpp(:,3) + Cpp(:,4) + Cpp(:,5) + Cpp(:,6) &
+ Dpp(:,1) + Dpp(:,2) + Dpp(:,3) + Dpp(:,4) + Dpp(:,5) + Dpp(:,6)
elseif(renormalization == 1) then
Sig3(:) = SigInf(:) &
+ Cpp(:,1) + Cpp(:,2) + Cpp(:,3) + Cpp(:,4) + Cpp(:,5) + Cpp(:,6) &
+ Dpp(:,1) + Dpp(:,2) + Dpp(:,3) + Dpp(:,4) + Dpp(:,5) + Dpp(:,6)
Z(:) = Cpp(:,2) + Cpp(:,3) + Cpp(:,4) + Cpp(:,5) &
+ Dpp(:,2) + Dpp(:,3) + Dpp(:,4) + Dpp(:,5)
Z(nC+1:nBas-nR) = Z(nC+1:nBas-nR)/Sig2(nC+1:nBas-nR)
Z(:) = 1d0/(1d0 - Z(:))
Sig3(:) = Z(:)*Sig3(:)
elseif(renormalization == 2) then
Sig2h1p(:) = Cpp(:,4) + Cpp(:,5) + Cpp(:,6) + Dpp(:,4) + Dpp(:,5) + Dpp(:,6)
Sig1h2p(:) = Cpp(:,1) + Cpp(:,2) + Cpp(:,3) + Dpp(:,1) + Dpp(:,2) + Dpp(:,3)
X2h1p(:) = Cpp(:,4) + Cpp(:,5) + Dpp(:,4) + Dpp(:,5)
X1h2p(:) = Cpp(:,2) + Cpp(:,3) + Dpp(:,2) + Dpp(:,3)
X2h1p(nC+1:nBas-nR) = X2h1p(nC+1:nBas-nR)/Bpp(nC+1:nBas-nR,1)
X1h2p(nC+1:nBas-nR) = X1h2p(nC+1:nBas-nR)/Bpp(nC+1:nBas-nR,2)
Sig3(:) = SigInf(:) + &
+ 1d0/(1d0 - X2h1p(:))*Sig2h1p(:) &
+ 1d0/(1d0 - X1h2p(:))*Sig1h2p(:)
elseif(renormalization == 3) then
Sig3(:) = SigInf(:) &
+ Cpp(:,1) + Cpp(:,2) + Cpp(:,3) + Cpp(:,4) + Cpp(:,5) + Cpp(:,6) &
+ Dpp(:,1) + Dpp(:,2) + Dpp(:,3) + Dpp(:,4) + Dpp(:,5) + Dpp(:,6)
Sig2h1p(:) = Cpp(:,4) + Cpp(:,5) + Cpp(:,6) + Dpp(:,4) + Dpp(:,5) + Dpp(:,6)
Sig1h2p(:) = Cpp(:,1) + Cpp(:,2) + Cpp(:,3) + Dpp(:,1) + Dpp(:,2) + Dpp(:,3)
X2h1p(:) = Cpp(:,4) + Cpp(:,5) + Dpp(:,4) + Dpp(:,5)
X1h2p(:) = Cpp(:,2) + Cpp(:,3) + Dpp(:,2) + Dpp(:,3)
X2h1p(nC+1:nBas-nR) = X2h1p(nC+1:nBas-nR)/Bpp(nC+1:nBas-nR,1)
X1h2p(nC+1:nBas-nR) = X1h2p(nC+1:nBas-nR)/Bpp(nC+1:nBas-nR,2)
Z(:) = X2h1p(:)*Sig2h1p(:) + X1h2p(:)*Sig1h2p(:)
Z(nC+1:nBas-nR) = Z(nC+1:nBas-nR)/(Sig3(nC+1:nBas-nR) - SigInf(nC+1:nBas-nR))
Z(:) = 1d0/(1d0 - Z(:))
Sig3(:) = Z(:)*Sig3(:)
endif
! Total third-order Green function
eGF3(:) = e0(:) + Sig2(:) + Sig3(:)
! Convergence criteria
Conv = maxval(abs(eGF3 - eOld))
! Print results
call print_evGF3(nBas,nO,nSCF,Conv,e0,Z,eGF3)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGF3-eOld,eGF3)
if(abs(rcond) < 1d-15) n_diis = 0
! Store result for next iteration
eOld(:) = eGF3(:)
! Increment
nSCF = nSCF + 1
enddo
!------------------------------------------------------------------------
! End main SCF loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF+1) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
endif
end subroutine evGF3
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