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qsUGF2

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This commit is contained in:
Pierre-Francois Loos 2021-03-07 22:19:42 +01:00
parent 3ced7a8846
commit 533e88e8fa
3 changed files with 332 additions and 110 deletions
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4
src/GF/self_energy_GF2.f90
View File

@ -43,7 +43,7 @@ subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z,Ec)
num = (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j)
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do
@ -61,7 +61,7 @@ subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z,Ec)
num = (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b)
SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
end do
end do

250
src/GF/unrestricted_self_energy_GF2.f90
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@ -1,6 +1,6 @@
subroutine UMP2(nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EHF,e,Ec)
subroutine unrestricted_self_energy_GF2(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted second-order Moller-Plesset calculation
! Perform unrestricted GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
@ -13,146 +13,180 @@ subroutine UMP2(nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EHF,e,Ec)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: eta
double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: e(nBas,nspin)
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: eGF2(nBas,nspin)
! Local variables
integer :: bra,ket
integer :: p,q
integer :: i,j,a,b
double precision :: eps
double precision :: Edaa,Exaa,Ecaa
double precision :: Edab,Exab,Ecab
double precision :: Edbb,Exbb,Ecbb
double precision :: Ed,Ex
double precision :: eps,num
! Output variables
double precision,intent(out) :: Ec
! Hello world
write(*,*)
write(*,*)'********************************************************'
write(*,*)'| Unrestricted second-order Moller-Plesset calculation |'
write(*,*)'********************************************************'
write(*,*)
double precision,intent(out) :: SigC(nBas,nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin)
!---------------------!
! Compute UMP2 energy |
! Compute self-energy |
!---------------------!
! aaaa block
!----------------!
! Spin-up sector
!----------------!
bra = 1
ket = 1
do p=nC(1)+1,nBas-nR(1)
do q=nC(1)+1,nBas-nR(1)
Edaa = 0d0
Exaa = 0d0
! Addition part: aa
do i=nC(bra)+1,nO(bra)
do a=nO(bra)+1,nBas-nR(bra)
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
do j=nC(ket)+1,nO(ket)
do b=nO(ket)+1,nBas-nR(ket)
eps = e(i,bra) + e(j,ket) - e(a,bra) - e(b,ket)
eps = eGF2(p,1) + eHF(i,1) - eHF(a,1) - eHF(b,1)
num = ERI_aa(i,q,a,b)*ERI_aa(a,b,i,p) &
- ERI_aa(i,q,a,b)*ERI_aa(a,b,p,i)
Edaa = Edaa + 0.5d0*ERI_aa(i,j,a,b)*ERI_aa(i,j,a,b)/eps
Exaa = Exaa - 0.5d0*ERI_aa(i,j,a,b)*ERI_aa(i,j,b,a)/eps
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Addition part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,2) - eHF(a,2) - eHF(b,1)
num = ERI_ab(q,i,b,a)*ERI_ab(b,a,p,i)
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,1) - eHF(i,1) - eHF(j,1)
num = ERI_aa(a,q,i,j)*ERI_aa(i,j,a,p) &
- ERI_aa(a,q,i,j)*ERI_aa(i,j,p,a)
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,2) - eHF(i,2) - eHF(j,1)
num = ERI_ab(q,a,j,i)*ERI_ab(j,i,p,a)
SigC(p,q,1) = SigC(p,q,1) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
enddo
enddo
Ecaa = Edaa + Exaa
!------------------!
! Spin-down sector !
!------------------!
! aabb block
do p=nC(2)+1,nBas-nR(2)
do q=nC(2)+1,nBas-nR(2)
bra = 1
ket = 2
! Addition part: bb
Edab = 0d0
Exab = 0d0
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
do i=nC(bra)+1,nO(bra)
do a=nO(bra)+1,nBas-nR(bra)
do j=nC(ket)+1,nO(ket)
do b=nO(ket)+1,nBas-nR(ket)
eps = e(i,bra) + e(j,ket) - e(a,bra) - e(b,ket)
eps = eGF2(p,2) + eHF(i,2) - eHF(a,2) - eHF(b,2)
num = ERI_bb(i,q,a,b)*ERI_bb(a,b,i,p) &
- ERI_bb(i,q,a,b)*ERI_bb(a,b,p,i)
Edab = Edab + ERI_ab(i,j,a,b)*ERI_ab(i,j,a,b)/eps
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Addition part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,1) - eHF(a,1) - eHF(b,2)
num = ERI_ab(i,q,a,b)*ERI_ab(a,b,i,p)
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,2) - eHF(i,2) - eHF(j,2)
num = ERI_bb(a,q,i,j)*ERI_bb(i,j,a,p) &
- ERI_bb(a,q,i,j)*ERI_bb(i,j,p,a)
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,1) - eHF(i,1) - eHF(j,2)
num = ERI_ab(a,q,i,j)*ERI_ab(i,j,a,p)
SigC(p,q,2) = SigC(p,q,2) + num*eps/(eps**2 + eta**2)
if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
enddo
enddo
Ecab = Edab + Exab
Z(:,:) = 1d0/(1d0 - Z(:,:))
! bbbb block
bra = 2
ket = 2
Edbb = 0d0
Exbb = 0d0
do i=nC(bra)+1,nO(bra)
do a=nO(bra)+1,nBas-nR(bra)
do j=nC(ket)+1,nO(ket)
do b=nO(ket)+1,nBas-nR(ket)
eps = e(i,bra) + e(j,ket) - e(a,bra) - e(b,ket)
Edbb = Edbb + 0.5d0*ERI_bb(i,j,a,b)*ERI_bb(i,j,a,b)/eps
Exbb = Exbb - 0.5d0*ERI_bb(i,j,a,b)*ERI_bb(i,j,b,a)/eps
enddo
enddo
enddo
enddo
Ecbb = Edbb + Exbb
! Final flush
Ed = Edaa + Edab + Edbb
Ex = Exaa + Exab + Exbb
Ec = Ed + Ex
write(*,*)
write(*,'(A32)') '--------------------------'
write(*,'(A32)') ' MP2 calculation '
write(*,'(A32)') '--------------------------'
write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',Ec
write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Ecaa
write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Ecab
write(*,'(A32,1X,F16.10)') ' beta-beta = ',Ecbb
write(*,*)
write(*,'(A32,1X,F16.10)') ' Direct part = ',Ed
write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Edaa
write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Edab
write(*,'(A32,1X,F16.10)') ' beta-beta = ',Edbb
write(*,*)
write(*,'(A32,1X,F16.10)') ' Exchange part = ',Ex
write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Exaa
write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Exab
write(*,'(A32,1X,F16.10)') ' beta-beta = ',Exbb
write(*,'(A32)') '--------------------------'
write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ', EHF + Ec
write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + Ec
write(*,'(A32)') '--------------------------'
write(*,*)
end subroutine UMP2
end subroutine unrestricted_self_energy_GF2

188
src/GF/unrestricted_self_energy_GF2_diag.f90 Normal file
View File

@ -0,0 +1,188 @@
subroutine unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aa,ERI_ab,ERI_bb,eHF,eGF2,SigC,Z)
! Perform unrestricted GF2 self-energy and its renormalization factor
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
double precision,intent(in) :: eta
double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: eGF2(nBas,nspin)
! Local variables
integer :: p
integer :: i,j,a,b
double precision :: eps,num
! Output variables
double precision,intent(out) :: SigC(nBas,nspin)
double precision,intent(out) :: Z(nBas,nspin)
!---------------------!
! Compute self-energy |
!---------------------!
!----------------!
! Spin-up sector
!----------------!
do p=nC(1)+1,nBas-nR(1)
! Addition part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,1) - eHF(a,1) - eHF(b,1)
num = ERI_aa(i,p,a,b)*ERI_aa(a,b,i,p) &
- ERI_aa(i,p,a,b)*ERI_aa(a,b,p,i)
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Addition part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(1)+1,nBas-nR(1)
eps = eGF2(p,1) + eHF(i,2) - eHF(a,2) - eHF(b,1)
num = ERI_ab(p,i,b,a)*ERI_ab(b,a,p,i)
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: aa
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,1) - eHF(i,1) - eHF(j,1)
num = ERI_aa(a,p,i,j)*ERI_aa(i,j,a,p) &
- ERI_aa(a,p,i,j)*ERI_aa(i,j,p,a)
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: ab
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(1)+1,nO(1)
eps = eGF2(p,1) + eHF(a,2) - eHF(i,2) - eHF(j,1)
num = ERI_ab(p,a,j,i)*ERI_ab(j,i,p,a)
SigC(p,1) = SigC(p,1) + num*eps/(eps**2 + eta**2)
Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
enddo
!------------------!
! Spin-down sector !
!------------------!
do p=nC(2)+1,nBas-nR(2)
! Addition part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,2) - eHF(a,2) - eHF(b,2)
num = ERI_bb(i,p,a,b)*ERI_bb(a,b,i,p) &
- ERI_bb(i,p,a,b)*ERI_bb(a,b,p,i)
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Addition part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do b=nO(2)+1,nBas-nR(2)
eps = eGF2(p,2) + eHF(i,1) - eHF(a,1) - eHF(b,2)
num = ERI_ab(i,p,a,b)*ERI_ab(a,b,i,p)
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: bb
do i=nC(2)+1,nO(2)
do a=nO(2)+1,nBas-nR(2)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,2) - eHF(i,2) - eHF(j,2)
num = ERI_bb(a,p,i,j)*ERI_bb(i,j,a,p) &
- ERI_bb(a,p,i,j)*ERI_bb(i,j,p,a)
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
! Removal part: ab
do i=nC(1)+1,nO(1)
do a=nO(1)+1,nBas-nR(1)
do j=nC(2)+1,nO(2)
eps = eGF2(p,2) + eHF(a,1) - eHF(i,1) - eHF(j,2)
num = ERI_ab(a,p,i,j)*ERI_ab(i,j,a,p)
SigC(p,2) = SigC(p,2) + num*eps/(eps**2 + eta**2)
Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
enddo
enddo
enddo
enddo
Z(:,:) = 1d0/(1d0 - Z(:,:))
end subroutine unrestricted_self_energy_GF2_diag