mirror of
https://github.com/pfloos/quack
synced 2024-12-22 12:23:50 +01:00
Merge branch 'master' of https://github.com/pfloos/QuAcK
This commit is contained in:
Abdallah Ammar
commit
3142c59066
@ -1,3 +0,0 @@
|
||||
1
|
||||
Argon; atom; s
|
||||
Ar 0.0 0.0 0.0
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Fluoroborane; experimental structure from HCP92; s
|
||||
B 0.0000 0.0000 0.0000
|
||||
F 0.0000 0.0000 1.2626
|
||||
@ -1,6 +0,0 @@
|
||||
4
|
||||
Borane; experimental structure from HCP92; s
|
||||
B 0.0000 0.0000 0.0000
|
||||
H 0.0000 0.0000 1.19
|
||||
H 0.0000 1.0306 -0.595
|
||||
H 0.0000 -1.0306 -0.595
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Boron nitride; experimental structure from HCP92; s
|
||||
B 0.0000 0.0000 0.0000
|
||||
N 0.0000 0.0000 1.281
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Beryllium monoxide; experimental structure from HCP92; s
|
||||
Be 0.0000 0.0000 0.0000
|
||||
O 0.0000 0.0000 1.3308
|
||||
@ -1,7 +0,0 @@
|
||||
5
|
||||
Methane; experimental structure from HCP92; m
|
||||
C 0.0000 0.0000 0.0000
|
||||
H 0.6276 -0.6275 0.6276
|
||||
H -0.6276 0.6276 0.6276
|
||||
H -0.6276 -0.6276 -0.6276
|
||||
H 0.6276 0.6276 -0.6276
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Carbon monoxide; experimental structure from HCP92; s
|
||||
C 0.0000 0.0000 0.0000
|
||||
O 0.0000 0.0000 1.283
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Copper dimer; experimental structure form HCP92; s
|
||||
Cu 0.0 0.0 0.0
|
||||
Cu 0.0 0.0 2.2197
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Fluorine; experimental structure from HCP92; s
|
||||
F 0.0000 0.0000 0.0000
|
||||
F 0.0000 0.0000 1.4119
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Hydrogen; experimental structure from HCP92; s
|
||||
H 0.0000 0.0000 0.0000
|
||||
H 0.0000 0.0000 0.74144
|
||||
@ -1,5 +0,0 @@
|
||||
3
|
||||
Water; experimental structure from HCP92; s
|
||||
O 0.0000 0.0000 0.0000
|
||||
H 0.7571 0.0000 0.5861
|
||||
H -0.7571 0.0000 0.5861
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Hydrogen chloride; experimental structure from HCP92; s
|
||||
H 0.0000 0.0000 0.0000
|
||||
Cl 0.0000 0.0000 1.2746
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Hydrogen fluoride; experimental structure from HCP92; s
|
||||
H 0.0000 0.0000 0.0000
|
||||
F 0.0000 0.0000 0.9169
|
||||
@ -1,3 +0,0 @@
|
||||
1
|
||||
Helium; atom; s
|
||||
He 0.0 0.0 0.0
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Lithium dimer; experimental structure from HCP92; s
|
||||
Li 0.0000 0.0000 0.0000
|
||||
Li 0.0000 0.0000 2.6729
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Lithium fluoride; experimental structure from HCP92; s
|
||||
Li 0.0000 0.0000 0.0000
|
||||
F 0.0000 0.0000 1.5639
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Lithium hydride; experimental structure from HCP92; s
|
||||
Li 0.0000 0.0000 0.0000
|
||||
H 0.0000 0.0000 1.5949
|
||||
@ -1,4 +0,0 @@
|
||||
2
|
||||
Nitrogen; experimental structure from HCP92; s
|
||||
N 0.0000 0.0000 0.0000
|
||||
N 0.0000 0.0000 1.0977
|
||||
@ -1,6 +0,0 @@
|
||||
4
|
||||
Amonia; experimental structure from HCP92; s
|
||||
N 0.0000 0.0000 0.0000
|
||||
H 0.0000 -0.9377 -0.3816
|
||||
H 0.8121 0.4689 -0.3816
|
||||
H -0.8121 0.4689 -0.3816
|
||||
@ -1,3 +0,0 @@
|
||||
1
|
||||
Neon; atom; s
|
||||
Ne 0.0 0.0 0.0
|
||||
@ -1,5 +0,0 @@
|
||||
3
|
||||
Ozon; experimental structure from HCP92; s
|
||||
O 0.0000 0.0000 0.0000
|
||||
O 1.0869 0.0000 0.6600
|
||||
O -1.0869 0.0000 0.6600
|
||||
@ -1,5 +0,0 @@
|
||||
3
|
||||
Hydrogen sulfide; experimental structure from HCP92; s
|
||||
S 0.0000 0.0000 0.0000
|
||||
H 0.9617 0.0000 0.9268
|
||||
H -0.9617 0.0000 0.9268
|
||||
@ -1,4 +1,4 @@
|
||||
2
|
||||
|
||||
Li 0.0000 0.0000 0.0000
|
||||
F 0.0000 0.0000 1.5783
|
||||
F 0.0000 0.0000 1.58753
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform a one-shot second-order Green function calculation
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: EGHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
@ -84,13 +84,13 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
|
||||
! Print results
|
||||
|
||||
call GMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,eGF,Ec)
|
||||
call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
|
||||
call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,EGHF,Ec)
|
||||
|
||||
! Perform BSE2 calculation
|
||||
! Perform BSE@GF2 calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
call GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -101,20 +101,20 @@ subroutine GG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,linearize,eta,regularize,
|
||||
|
||||
end if
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
! Perform ppBSE@GF2 calculation
|
||||
|
||||
! if(doppBSE) then
|
||||
!
|
||||
! call GGF2_ppBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
if(doppBSE) then
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 correlation energy =',EcBSE,' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 total energy =',ENuc + ERHF + EcBSE,' au'
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
! end if
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 correlation energy =',EcBSE,' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0F2 total energy =',ENuc + EGHF + EcBSE,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
subroutine GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
! Compute the second-order Bethe-Salpeter excitation energies
|
||||
|
||||
@ -25,7 +25,6 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,
|
||||
! Local variables
|
||||
|
||||
logical :: dRPA = .false.
|
||||
integer :: ispin
|
||||
double precision,allocatable :: OmBSE(:)
|
||||
double precision,allocatable :: XpY(:,:)
|
||||
double precision,allocatable :: XmY(:,:)
|
||||
@ -43,29 +42,28 @@ subroutine GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,
|
||||
allocate(OmBSE(nS),XpY(nS,nS),XmY(nS,nS),A_sta(nS,nS),KA_sta(nS,nS))
|
||||
allocate(B_sta(nS,nS),KB_sta(nS,nS))
|
||||
|
||||
ispin = 3
|
||||
EcBSE = 0d0
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta)
|
||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
|
||||
call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGF,ERI,A_sta)
|
||||
if(.not.TDA) call phGLR_B(dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,B_sta)
|
||||
|
||||
! Compute static kernel
|
||||
|
||||
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
|
||||
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
|
||||
call GGF2_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
|
||||
if(.not.TDA) call GGF2_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
|
||||
|
||||
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
|
||||
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
|
||||
|
||||
! Compute phBSE2@GF2 excitation energies
|
||||
! Compute phBSE@GF2 excitation energies
|
||||
|
||||
call phLR(TDA,nS,A_sta,B_sta,EcBSE,OmBSE,XpY,XmY)
|
||||
call print_excitation_energies('phBSE2@GGF2','spinorbital',nS,OmBSE)
|
||||
call print_excitation_energies('phBSE@GGF2','generalized',nS,OmBSE)
|
||||
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory
|
||||
|
||||
! if(dBSE) &
|
||||
! call GF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
! call GGF2_phBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
|
||||
end subroutine
|
||||
94
src/GF/GGF2_phBSE_static_kernel_A.f90
Normal file
94
src/GF/GGF2_phBSE_static_kernel_A.f90
Normal file
@ -0,0 +1,94 @@
|
||||
subroutine GGF2_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KA_sta(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
KA_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block A of the spinorbital manifold
|
||||
|
||||
jb = 0
|
||||
|
||||
!$omp parallel do default(private) shared(KA_sta,ERI,num,dem,eGF,nO,nBas,eta,nC,nR)
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = (b-nO) + (j-1)*(nBas-nO)
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = (a-nO) + (i-1)*(nBas-nO)
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = - (eGF(c) - eGF(k))
|
||||
num = ERI(j,k,i,c)*ERI(a,c,b,k) - ERI(j,k,i,c)*ERI(a,c,k,b) &
|
||||
- ERI(j,k,c,i)*ERI(a,c,b,k) + ERI(j,k,c,i)*ERI(a,c,k,b)
|
||||
|
||||
KA_sta(ia,jb) = KA_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = + (eGF(c) - eGF(k))
|
||||
num = ERI(j,c,i,k)*ERI(a,k,b,c) - ERI(j,c,i,k)*ERI(a,k,c,b) &
|
||||
- ERI(j,c,k,i)*ERI(a,k,b,c) + ERI(j,c,k,i)*ERI(a,k,c,b)
|
||||
|
||||
KA_sta(ia,jb) = KA_sta(ia,jb) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
|
||||
dem = - (eGF(c) + eGF(d))
|
||||
num = ERI(a,j,c,d)*ERI(c,d,i,b) - ERI(a,j,c,d)*ERI(c,d,b,i) &
|
||||
- ERI(a,j,d,c)*ERI(c,d,i,b) + ERI(a,j,d,c)*ERI(c,d,b,i)
|
||||
|
||||
KA_sta(ia,jb) = KA_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
|
||||
dem = - (eGF(k) + eGF(l))
|
||||
num = ERI(a,j,k,l)*ERI(k,l,i,b) - ERI(a,j,k,l)*ERI(k,l,b,i) &
|
||||
- ERI(a,j,l,k)*ERI(k,l,i,b) + ERI(a,j,l,k)*ERI(k,l,b,i)
|
||||
|
||||
KA_sta(ia,jb) = KA_sta(ia,jb) - 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine
|
||||
94
src/GF/GGF2_phBSE_static_kernel_B.f90
Normal file
94
src/GF/GGF2_phBSE_static_kernel_B.f90
Normal file
@ -0,0 +1,94 @@
|
||||
subroutine GGF2_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
|
||||
|
||||
! Compute the anti-resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,l
|
||||
integer :: a,b,c,d
|
||||
integer :: ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KB_sta(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
KB_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block A of the spinorbital manifold
|
||||
|
||||
jb = 0
|
||||
|
||||
!$omp parallel do default(private) shared(KB_sta,ERI,num,dem,eGF,nO,nBas,eta,nC,nR)
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = (b-nO) + (j-1)*(nBas-nO)
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = (a-nO) + (i-1)*(nBas-nO)
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = + eGF(k) - eGF(c)
|
||||
num = ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
||||
- ERI(b,k,c,i)*ERI(a,c,j,k) + ERI(b,k,c,i)*ERI(a,c,k,j)
|
||||
|
||||
KB_sta(ia,jb) = KB_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(c) + eGF(k)
|
||||
num = ERI(b,c,i,k)*ERI(a,k,j,c) - ERI(b,c,i,k)*ERI(a,k,c,j) &
|
||||
- ERI(b,c,k,i)*ERI(a,k,j,c) + ERI(b,c,k,i)*ERI(a,k,c,j)
|
||||
|
||||
KB_sta(ia,jb) = KB_sta(ia,jb) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do c=nO+1,nBas-nR
|
||||
do d=nO+1,nBas-nR
|
||||
|
||||
dem = - eGF(c) - eGF(d)
|
||||
num = ERI(a,b,c,d)*ERI(c,d,i,j) - ERI(a,b,c,d)*ERI(c,d,j,i) &
|
||||
- ERI(a,b,d,c)*ERI(c,d,i,j) + ERI(a,b,d,c)*ERI(c,d,j,i)
|
||||
|
||||
KB_sta(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
do k=nC+1,nO
|
||||
do l=nC+1,nO
|
||||
|
||||
dem = + eGF(k) + eGF(l)
|
||||
num = ERI(a,b,k,l)*ERI(k,l,i,j) - ERI(a,b,k,l)*ERI(k,l,j,i) &
|
||||
- ERI(a,b,l,k)*ERI(k,l,i,j) + ERI(a,b,l,k)*ERI(k,l,j,i)
|
||||
|
||||
KB_sta(ia,jb) = KB_sta(ia,jb) + 0.5d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
!$omp end parallel do
|
||||
|
||||
end subroutine
|
||||
89
src/GF/GGF2_ppBSE.f90
Normal file
89
src/GF/GGF2_ppBSE.f90
Normal file
@ -0,0 +1,89 @@
|
||||
subroutine GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies at the pp level
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
|
||||
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
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
|
||||
double precision,allocatable :: Bpp(:,:)
|
||||
double precision,allocatable :: Cpp(:,:)
|
||||
double precision,allocatable :: Dpp(:,:)
|
||||
|
||||
double precision,allocatable :: Om1(:)
|
||||
double precision,allocatable :: X1(:,:)
|
||||
double precision,allocatable :: Y1(:,:)
|
||||
|
||||
double precision,allocatable :: Om2(:)
|
||||
double precision,allocatable :: X2(:,:)
|
||||
double precision,allocatable :: Y2(:,:)
|
||||
|
||||
double precision,allocatable :: KB_sta(:,:)
|
||||
double precision,allocatable :: KC_sta(:,:)
|
||||
double precision,allocatable :: KD_sta(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE
|
||||
|
||||
! Initialization
|
||||
|
||||
EcBSE = 0d0
|
||||
|
||||
nOO = nO*(nO-1)/2
|
||||
nVV = nV*(nV-1)/2
|
||||
|
||||
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
|
||||
KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call GGF2_ppBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
|
||||
call GGF2_ppBSE_static_kernel_C(eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
|
||||
call GGF2_ppBSE_static_kernel_D(eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
|
||||
|
||||
if(.not.TDA) call ppGLR_B(nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call ppGLR_C(nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
|
||||
call ppGLR_D(nBas,nC,nO,nV,nR,nOO,1d0,eGF,ERI,Dpp)
|
||||
|
||||
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
|
||||
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)
|
||||
|
||||
call ppLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
|
||||
|
||||
!----------------------------------------------------!
|
||||
! Compute the dynamical screening at the ppBSE level !
|
||||
!----------------------------------------------------!
|
||||
|
||||
! if(dBSE) &
|
||||
! call GGF2_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
! Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
end subroutine
|
||||
68
src/GF/GGF2_ppBSE_static_kernel_B.f90
Normal file
68
src/GF/GGF2_ppBSE_static_kernel_B.f90
Normal file
@ -0,0 +1,68 @@
|
||||
subroutine GGF2_ppBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: i,j,a,b,m,e
|
||||
integer :: ab,ij
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KB_sta(nVV,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KB_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block B of the spinorbital manifold
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(a,m,i,e) - ERI(a,m,e,i)) * (ERI(e,b,m,j) - ERI(e,b,j,m))
|
||||
num = num + (ERI(a,e,i,m) - ERI(a,e,m,i)) * (ERI(m,b,e,j) - ERI(m,b,j,e))
|
||||
num = num - (ERI(b,m,i,e) - ERI(b,m,e,i)) * (ERI(e,a,m,j) - ERI(e,a,j,m))
|
||||
num = num - (ERI(b,e,i,m) - ERI(b,e,m,i)) * (ERI(m,a,e,j) - ERI(m,a,j,e))
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
69
src/GF/GGF2_ppBSE_static_kernel_C.f90
Normal file
69
src/GF/GGF2_ppBSE_static_kernel_C.f90
Normal file
@ -0,0 +1,69 @@
|
||||
subroutine GGF2_ppBSE_static_kernel_C(eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: m
|
||||
integer :: a,b,c,d,e
|
||||
integer :: a0,aa,ab,cd
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KC_sta(nVV,nVV)
|
||||
|
||||
! Initialization
|
||||
|
||||
KC_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block C of the singlet manifold
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(a,m,c,e) - ERI(a,m,e,c)) * (ERI(e,b,m,d) - ERI(e,b,d,m))
|
||||
num = num + (ERI(a,e,c,m) - ERI(a,e,m,c)) * (ERI(m,b,e,d) - ERI(m,b,d,e))
|
||||
num = num - (ERI(b,m,c,e) - ERI(b,m,e,c)) * (ERI(e,a,m,d) - ERI(e,a,d,m))
|
||||
num = num - (ERI(b,e,c,m) - ERI(b,e,m,c)) * (ERI(m,a,e,d) - ERI(m,a,d,e))
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
68
src/GF/GGF2_ppBSE_static_kernel_D.f90
Normal file
68
src/GF/GGF2_ppBSE_static_kernel_D.f90
Normal file
@ -0,0 +1,68 @@
|
||||
subroutine GGF2_ppBSE_static_kernel_D(eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,l,m
|
||||
integer :: e
|
||||
integer :: ij,kl
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KD_sta(nOO,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KD_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block D of the spinorbital manifold
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(i,m,k,e) - ERI(i,m,e,k)) * (ERI(e,j,m,l) - ERI(e,j,l,m))
|
||||
num = num + (ERI(i,e,k,m) - ERI(i,e,m,k)) * (ERI(m,j,e,l) - ERI(m,j,l,e))
|
||||
num = num - (ERI(j,m,k,e) - ERI(j,m,e,k)) * (ERI(e,i,m,l) - ERI(e,i,l,m))
|
||||
num = num - (ERI(j,e,k,m) - ERI(j,e,m,k)) * (ERI(m,i,e,l) - ERI(m,i,l,e))
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -87,11 +87,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
|
||||
call RMP2(.false.,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eGF,Ec)
|
||||
call print_RG0F2(nBas,nO,eHF,SigC,eGF,Z,ENuc,ERHF,Ec)
|
||||
|
||||
! Perform BSE2 calculation
|
||||
! Perform BSE@GF2 calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -104,11 +104,11 @@ subroutine RG0F2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,
|
||||
|
||||
end if
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
! Perform ppBSE@GF2 calculation
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
EcBSE(2) = 3d0*EcBSE(2)
|
||||
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
subroutine RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
! Compute the second-order Bethe-Salpeter excitation energies
|
||||
|
||||
@ -59,22 +59,22 @@ subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI
|
||||
|
||||
! Compute static kernel
|
||||
|
||||
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
|
||||
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
|
||||
call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
|
||||
if(.not.TDA) call RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
|
||||
|
||||
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
|
||||
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
|
||||
|
||||
! Compute phBSE2@GF2 excitation energies
|
||||
! Compute phBSE@GF2 excitation energies
|
||||
|
||||
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
|
||||
call print_excitation_energies('phBSE2@GF2','singlet',nS,OmBSE)
|
||||
call print_excitation_energies('phBSE@GF2','singlet',nS,OmBSE)
|
||||
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory
|
||||
|
||||
if(dBSE) &
|
||||
call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
call RGF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
|
||||
end if
|
||||
|
||||
@ -92,22 +92,22 @@ subroutine RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI
|
||||
|
||||
! Compute static kernel
|
||||
|
||||
call RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
|
||||
if(.not.TDA) call RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
|
||||
call RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KA_sta)
|
||||
if(.not.TDA) call RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_sta)
|
||||
|
||||
A_sta(:,:) = A_sta(:,:) + KA_sta(:,:)
|
||||
if(.not.TDA) B_sta(:,:) = B_sta(:,:) + KB_sta(:,:)
|
||||
|
||||
! Compute phBSE2@GF2 excitation energies
|
||||
! Compute phBSE@GF2 excitation energies
|
||||
|
||||
call phLR(TDA,nS,A_sta,B_sta,EcBSE(ispin),OmBSE,XpY,XmY)
|
||||
call print_excitation_energies('phBSE2@GF2','triplet',nS,OmBSE)
|
||||
call print_excitation_energies('phBSE@GF2','triplet',nS,OmBSE)
|
||||
call phLR_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute dynamic correction for BSE via perturbation theory
|
||||
|
||||
if(dBSE) &
|
||||
call RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
call RGF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
|
||||
end if
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn)
|
||||
subroutine RGF2_phBSE_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,OmBSE,KA_dyn,ZA_dyn)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE2 matrix
|
||||
! Compute the resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn)
|
||||
subroutine RGF2_phBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_dyn)
|
||||
|
||||
! Compute the anti-resonant part of the dynamic BSE2 matrix
|
||||
! Compute the anti-resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
subroutine RGF2_phBSE_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,KA_sta,KB_sta,OmBSE,XpY,XmY)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
|
||||
@ -76,7 +76,7 @@ subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,E
|
||||
|
||||
! Resonant part of the BSE correction for dynamical TDA
|
||||
|
||||
call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn)
|
||||
call RGF2_phBSE_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,+OmBSE(ia),KAp_dyn,ZAp_dyn)
|
||||
|
||||
if(dTDA) then
|
||||
|
||||
@ -87,9 +87,9 @@ subroutine RGF2_phBSE2_dynamic_perturbation(dTDA,ispin,eta,nBas,nC,nO,nV,nR,nS,E
|
||||
|
||||
! Second part of the resonant and anti-resonant part of the BSE correction (frequency independent)
|
||||
|
||||
call RGF2_phBSE2_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn)
|
||||
call RGF2_phBSE_dynamic_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,-OmBSE(ia),KAm_dyn,ZAm_dyn)
|
||||
|
||||
call RGF2_phBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn)
|
||||
call RGF2_phBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,eGF,KB_dyn)
|
||||
|
||||
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) &
|
||||
+ dot_product(Y,matmul(ZAm_dyn,Y))
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_phBSE2_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
|
||||
subroutine RGF2_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KA_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE2 matrix
|
||||
! Compute the resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_phBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
|
||||
subroutine RGF2_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,eGF,KB_sta)
|
||||
|
||||
! Compute the anti-resonant part of the static BSE2 matrix
|
||||
! Compute the anti-resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
subroutine RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies at the pp level
|
||||
|
||||
@ -74,9 +74,9 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
|
||||
call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
|
||||
call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
|
||||
if(.not.TDA) call RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
|
||||
call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
|
||||
call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
|
||||
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGF,ERI,Cpp)
|
||||
@ -95,7 +95,7 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
|
||||
!----------------------------------------------------!
|
||||
|
||||
if(dBSE) &
|
||||
call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
call RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
|
||||
@ -126,9 +126,9 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
if(.not.TDA) call RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
|
||||
call RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
|
||||
call RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
|
||||
if(.not.TDA) call RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_sta)
|
||||
call RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,KC_sta)
|
||||
call RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,KD_sta)
|
||||
|
||||
|
||||
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
@ -148,7 +148,7 @@ subroutine RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,di
|
||||
!----------------------------------------------------!
|
||||
|
||||
if(dBSE) &
|
||||
call RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
call RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
|
||||
@ -1,119 +0,0 @@
|
||||
subroutine RGF2_ppBSE2_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,a,b,c
|
||||
integer :: ab,ij
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KB_sta(nVV,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KB_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block B of the singlet manifold
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
ij = ij + 1
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(k) - eGF(c)
|
||||
num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
|
||||
- ERI(a,k,c,i)*ERI(b,c,j,k) - ERI(a,k,c,i)*ERI(b,c,k,j)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = eGF(k) - eGF(c)
|
||||
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
||||
- ERI(b,k,c,i)*ERI(a,c,j,k) - ERI(b,k,c,i)*ERI(a,c,k,j)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
KB_sta(ab,ij) = 2d0*lambda*KB_sta(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block B of the triplet manifold
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
do k=nC+1,nO
|
||||
do c=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(k) - eGF(c)
|
||||
num = 2d0*ERI(a,k,i,c)*ERI(b,c,j,k) - ERI(a,k,i,c)*ERI(b,c,k,j) &
|
||||
- ERI(a,k,c,i)*ERI(b,c,j,k) + ERI(a,k,c,i)*ERI(b,c,k,j)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = eGF(k) - eGF(c)
|
||||
num = 2d0*ERI(b,k,i,c)*ERI(a,c,j,k) - ERI(b,k,i,c)*ERI(a,c,k,j) &
|
||||
- ERI(b,k,c,i)*ERI(a,c,j,k) + ERI(b,k,c,i)*ERI(a,c,k,j)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) - 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
@ -1,120 +0,0 @@
|
||||
subroutine RGF2_ppBSE2_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: m
|
||||
integer :: a,b,c,d,e
|
||||
integer :: ab,cd
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KC_sta(nVV,nVV)
|
||||
|
||||
! Initialization
|
||||
|
||||
KC_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block C of the singlet manifold
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
|
||||
- ERI(a,m,e,c)*ERI(b,e,d,m) - ERI(a,m,e,c)*ERI(b,e,m,d)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
|
||||
- ERI(b,m,e,c)*ERI(a,e,d,m) - ERI(b,m,e,c)*ERI(a,e,m,d)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
KC_sta(ab,cd) = 2d0*lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block C of the triplet manifold
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(a,m,c,e)*ERI(b,e,d,m) - ERI(a,m,c,e)*ERI(b,e,m,d) &
|
||||
- ERI(a,m,e,c)*ERI(b,e,d,m) + ERI(a,m,e,c)*ERI(b,e,m,d)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(b,m,c,e)*ERI(a,e,d,m) - ERI(b,m,c,e)*ERI(a,e,m,d) &
|
||||
- ERI(b,m,e,c)*ERI(a,e,d,m) + ERI(b,m,e,c)*ERI(a,e,m,d)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) - 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
@ -1,119 +0,0 @@
|
||||
subroutine RGF2_ppBSE2_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,l,m
|
||||
integer :: e
|
||||
integer :: ij,kl
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KD_sta(nOO,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KD_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block D of the singlet manifold
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
ij = ij + 1
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k,nO
|
||||
kl = kl + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) &
|
||||
- ERI(i,e,m,k)*ERI(j,m,l,e) - ERI(i,e,m,k)*ERI(j,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) &
|
||||
- ERI(j,e,m,k)*ERI(i,m,l,e) - ERI(j,e,m,k)*ERI(i,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
KD_sta(ij,kl) = 2d0*lambda*KD_sta(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block D of the triplet manifold
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
num = 2d0*ERI(i,e,k,m)*ERI(j,m,l,e) - ERI(i,e,k,m)*ERI(j,m,e,l) &
|
||||
- ERI(i,e,m,k)*ERI(j,m,l,e) + ERI(i,e,m,k)*ERI(j,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
dem = - eGF(e) + eGF(m)
|
||||
num = 2d0*ERI(j,e,k,m)*ERI(i,m,l,e) - ERI(j,e,k,m)*ERI(i,m,e,l) &
|
||||
- ERI(j,e,m,k)*ERI(i,m,l,e) + ERI(j,e,m,k)*ERI(i,m,e,l)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - 2d0*num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn)
|
||||
subroutine RGF2_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_dyn)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE2 matrix
|
||||
! Compute the resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn)
|
||||
subroutine RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,OmBSE,KC_dyn,ZC_dyn)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE2 matrix
|
||||
! Compute the resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,6 +1,6 @@
|
||||
subroutine RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn)
|
||||
subroutine RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,OmBSE,KD_dyn,ZD_dyn)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE2 matrix
|
||||
! Compute the resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
subroutine RGF2_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,nVV,eGF,ERI,dipole_int, &
|
||||
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
! Compute dynamical effects via perturbation theory for BSE
|
||||
@ -63,7 +63,7 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
|
||||
end if
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static ppBSE2 double electron attachment energies '
|
||||
write(*,*) ' First-order dynamical correction to static ppBSE@GF2 double electron attachment energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
@ -72,16 +72,16 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
|
||||
|
||||
if(dTDA) then
|
||||
|
||||
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
|
||||
|
||||
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
|
||||
Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
|
||||
|
||||
else
|
||||
|
||||
call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
|
||||
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
|
||||
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,Om1(ab),KC_dyn,ZC_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,Om1(ab),KD_dyn,ZD_dyn)
|
||||
|
||||
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) &
|
||||
+ dot_product(Y1(:,ab),matmul(ZD_dyn,Y1(:,ab)))
|
||||
@ -104,7 +104,7 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
|
||||
write(*,*)
|
||||
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,*) ' First-order dynamical correction to static ppBSE2 double electron detachment energies '
|
||||
write(*,*) ' First-order dynamical correction to static ppBSE@GF2 double electron detachment energies '
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
|
||||
write(*,*) '---------------------------------------------------------------------------------------------------'
|
||||
@ -115,16 +115,16 @@ subroutine RGF2_ppBSE2_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nOO,
|
||||
|
||||
if(dTDA) then
|
||||
|
||||
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
|
||||
|
||||
Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
|
||||
Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
|
||||
|
||||
else
|
||||
|
||||
call RGF2_ppBSE2_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
|
||||
call RGF2_ppBSE2_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn)
|
||||
call RGF2_ppBSE2_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,eGF,KB_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,1d0,ERI,eGF,-Om2(ij),KC_dyn,ZC_dyn)
|
||||
call RGF2_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,1d0,ERI,eGF,-Om2(ij),KD_dyn,ZD_dyn)
|
||||
|
||||
Z2_dyn(kl) = dot_product(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) &
|
||||
+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
|
||||
173
src/GF/RGF2_ppBSE_static_kernel_B.f90
Normal file
173
src/GF/RGF2_ppBSE_static_kernel_B.f90
Normal file
@ -0,0 +1,173 @@
|
||||
subroutine RGF2_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,eGF,KB_sta)
|
||||
|
||||
! Compute the resonant part of the dynamic BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: i,j,a,b,m,e
|
||||
integer :: ab,ij
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KB_sta(nVV,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KB_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block B of the singlet manifold
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
ij = ij + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(a,m,i,e)*ERI(e,b,m,j) - ERI(a,m,i,e)*ERI(e,b,j,m) &
|
||||
- ERI(a,m,e,i)*ERI(e,b,m,j) - ERI(a,m,e,i)*ERI(e,b,j,m)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(a,e,i,m)*ERI(m,b,e,j) - ERI(a,e,i,m)*ERI(m,b,j,e) &
|
||||
- ERI(a,e,m,i)*ERI(m,b,e,j) - ERI(a,e,m,i)*ERI(m,b,j,e)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,m,i,e)*ERI(e,a,m,j) - ERI(b,m,i,e)*ERI(e,a,j,m) &
|
||||
- ERI(b,m,e,i)*ERI(e,a,m,j) - ERI(b,m,e,i)*ERI(e,a,j,m)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,e,i,m)*ERI(m,a,e,j) - ERI(b,e,i,m)*ERI(m,a,j,e) &
|
||||
- ERI(b,e,m,i)*ERI(m,a,e,j) - ERI(b,e,m,i)*ERI(m,a,j,e)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
KB_sta(ab,ij) = lambda*KB_sta(ab,ij)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j)))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block B of the triplet manifold
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(a,m,i,e)*ERI(e,b,m,j) - ERI(a,m,i,e)*ERI(e,b,j,m) &
|
||||
- ERI(a,m,e,i)*ERI(e,b,m,j) + ERI(a,m,e,i)*ERI(e,b,j,m)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(a,e,i,m)*ERI(m,b,e,j) - ERI(a,e,i,m)*ERI(m,b,j,e) &
|
||||
- ERI(a,e,m,i)*ERI(m,b,e,j) + ERI(a,e,m,i)*ERI(m,b,j,e)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,m,i,e)*ERI(e,a,m,j) - ERI(b,m,i,e)*ERI(e,a,j,m) &
|
||||
- ERI(b,m,e,i)*ERI(e,a,m,j) + ERI(b,m,e,i)*ERI(e,a,j,m)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,e,i,m)*ERI(m,a,e,j) - ERI(b,e,i,m)*ERI(m,a,j,e) &
|
||||
- ERI(b,e,m,i)*ERI(m,a,e,j) + ERI(b,e,m,i)*ERI(m,a,j,e)
|
||||
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block B of the spinorbital manifold
|
||||
|
||||
if(ispin == 4) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(a,m,i,e) - ERI(a,m,e,i)) * (ERI(e,b,m,j) - ERI(e,b,j,m))
|
||||
num = num + (ERI(a,e,i,m) - ERI(a,e,m,i)) * (ERI(m,b,e,j) - ERI(m,b,j,e))
|
||||
num = num - (ERI(b,m,i,e) - ERI(b,m,e,i)) * (ERI(e,a,m,j) - ERI(e,a,j,m))
|
||||
num = num - (ERI(b,e,i,m) - ERI(b,e,m,i)) * (ERI(m,a,e,j) - ERI(m,a,j,e))
|
||||
KB_sta(ab,ij) = KB_sta(ab,ij) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
304
src/GF/RGF2_ppBSE_static_kernel_C.f90
Normal file
304
src/GF/RGF2_ppBSE_static_kernel_C.f90
Normal file
@ -0,0 +1,304 @@
|
||||
subroutine RGF2_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nVV,lambda,ERI,eGF,KC_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: m
|
||||
integer :: a,b,c,d,e
|
||||
integer :: a0,aa,ab,cd
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KC_sta(nVV,nVV)
|
||||
|
||||
! Initialization
|
||||
|
||||
KC_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block C of the singlet manifold
|
||||
|
||||
! --- --- ---
|
||||
! OpenMP implementation
|
||||
! --- --- ---
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
a0 = nBas - nR - nO
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, e, num, dem) &
|
||||
!$OMP SHARED(nO, nBas, nR, nC, a0, ERI, KC_sta, lambda, eGF, eta)
|
||||
!$OMP DO
|
||||
do a=nO+1,nBas-nR
|
||||
aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
|
||||
do b=a,nBas-nR
|
||||
ab = aa + b
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(a,m,c,e)*ERI(e,b,m,d) - ERI(a,m,c,e)*ERI(e,b,d,m) &
|
||||
- ERI(a,m,e,c)*ERI(e,b,m,d) - ERI(a,m,e,c)*ERI(e,b,d,m)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(a,e,c,m)*ERI(m,b,e,d) - ERI(a,e,c,m)*ERI(m,b,d,e) &
|
||||
- ERI(a,e,m,c)*ERI(m,b,e,d) - ERI(a,e,m,c)*ERI(m,b,d,e)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,m,c,e)*ERI(e,a,m,d) - ERI(b,m,c,e)*ERI(e,a,d,m) &
|
||||
- ERI(b,m,e,c)*ERI(e,a,m,d) - ERI(b,m,e,c)*ERI(e,a,d,m)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,e,c,m)*ERI(m,a,e,d) - ERI(b,e,c,m)*ERI(m,a,d,e) &
|
||||
- ERI(b,e,m,c)*ERI(m,a,e,d) - ERI(b,e,m,c)*ERI(m,a,d,e)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
KC_sta(ab,cd) = lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end if
|
||||
|
||||
! --- --- ---
|
||||
! Naive implementation
|
||||
! --- --- ---
|
||||
|
||||
! if(ispin == 1) then
|
||||
|
||||
! ab = 0
|
||||
! do a=nO+1,nBas-nR
|
||||
! do b=a,nBas-nR
|
||||
! ab = ab + 1
|
||||
|
||||
! cd = 0
|
||||
! do c=nO+1,nBas-nR
|
||||
! do d=c,nBas-nR
|
||||
! cd = cd + 1
|
||||
|
||||
! do m=nC+1,nO
|
||||
! do e=nO+1,nBas-nR
|
||||
|
||||
! dem = eGF(m) - eGF(e)
|
||||
! num = 2d0*ERI(a,m,c,e)*ERI(e,b,m,d) - ERI(a,m,c,e)*ERI(e,b,d,m) &
|
||||
! - ERI(a,m,e,c)*ERI(e,b,m,d) - ERI(a,m,e,c)*ERI(e,b,d,m)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
! num = 2d0*ERI(a,e,c,m)*ERI(m,b,e,d) - ERI(a,e,c,m)*ERI(m,b,d,e) &
|
||||
! - ERI(a,e,m,c)*ERI(m,b,e,d) - ERI(a,e,m,c)*ERI(m,b,d,e)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
! num = 2d0*ERI(b,m,c,e)*ERI(e,a,m,d) - ERI(b,m,c,e)*ERI(e,a,d,m) &
|
||||
! - ERI(b,m,e,c)*ERI(e,a,m,d) - ERI(b,m,e,c)*ERI(e,a,d,m)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
! num = 2d0*ERI(b,e,c,m)*ERI(m,a,e,d) - ERI(b,e,c,m)*ERI(m,a,d,e) &
|
||||
! - ERI(b,e,m,c)*ERI(m,a,e,d) - ERI(b,e,m,c)*ERI(m,a,d,e)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! KC_sta(ab,cd) = lambda*KC_sta(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! end if
|
||||
|
||||
! Second-order correlation kernel for the block C of the triplet manifold
|
||||
|
||||
! --- --- ---
|
||||
! OpenMP implementation
|
||||
! --- --- ---
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
a0 = nBas - nR - nO - 1
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(a, b, aa, ab, c, d, cd, m, e, num, dem) &
|
||||
!$OMP SHARED(nO, nBas, nR, nC, a0, ERI, KC_sta, eGF, eta)
|
||||
!$OMP DO
|
||||
do a = nO+1, nBas-nR
|
||||
aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
|
||||
do b = a+1, nBas-nR
|
||||
ab = aa + b
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(a,m,c,e)*ERI(e,b,m,d) - ERI(a,m,c,e)*ERI(e,b,d,m) &
|
||||
- ERI(a,m,e,c)*ERI(e,b,m,d) + ERI(a,m,e,c)*ERI(e,b,d,m)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(a,e,c,m)*ERI(m,b,e,d) - ERI(a,e,c,m)*ERI(m,b,d,e) &
|
||||
- ERI(a,e,m,c)*ERI(m,b,e,d) + ERI(a,e,m,c)*ERI(m,b,d,e)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,m,c,e)*ERI(e,a,m,d) - ERI(b,m,c,e)*ERI(e,a,d,m) &
|
||||
- ERI(b,m,e,c)*ERI(e,a,m,d) + ERI(b,m,e,c)*ERI(e,a,d,m)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(b,e,c,m)*ERI(m,a,e,d) - ERI(b,e,c,m)*ERI(m,a,d,e) &
|
||||
- ERI(b,e,m,c)*ERI(m,a,e,d) + ERI(b,e,m,c)*ERI(m,a,d,e)
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end if
|
||||
|
||||
! --- --- ---
|
||||
! Naive implementation
|
||||
! --- --- ---
|
||||
|
||||
! if(ispin == 2) then
|
||||
|
||||
! ab = 0
|
||||
! do a=nO+1,nBas-nR
|
||||
! do b=a+1,nBas-nR
|
||||
! ab = ab + 1
|
||||
|
||||
! cd = 0
|
||||
! do c=nO+1,nBas-nR
|
||||
! do d=c+1,nBas-nR
|
||||
! cd = cd + 1
|
||||
|
||||
! do m=nC+1,nO
|
||||
! do e=nO+1,nBas-nR
|
||||
|
||||
! dem = eGF(m) - eGF(e)
|
||||
! num = 2d0*ERI(a,m,c,e)*ERI(e,b,m,d) - ERI(a,m,c,e)*ERI(e,b,d,m) &
|
||||
! - ERI(a,m,e,c)*ERI(e,b,m,d) + ERI(a,m,e,c)*ERI(e,b,d,m)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
! num = 2d0*ERI(a,e,c,m)*ERI(m,b,e,d) - ERI(a,e,c,m)*ERI(m,b,d,e) &
|
||||
! - ERI(a,e,m,c)*ERI(m,b,e,d) + ERI(a,e,m,c)*ERI(m,b,d,e)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
! num = 2d0*ERI(b,m,c,e)*ERI(e,a,m,d) - ERI(b,m,c,e)*ERI(e,a,d,m) &
|
||||
! - ERI(b,m,e,c)*ERI(e,a,m,d) + ERI(b,m,e,c)*ERI(e,a,d,m)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
! num = 2d0*ERI(b,e,c,m)*ERI(m,a,e,d) - ERI(b,e,c,m)*ERI(m,a,d,e) &
|
||||
! - ERI(b,e,m,c)*ERI(m,a,e,d) + ERI(b,e,m,c)*ERI(m,a,d,e)
|
||||
|
||||
! KC_sta(ab,cd) = KC_sta(ab,cd) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! end do
|
||||
! end do
|
||||
|
||||
! end if
|
||||
|
||||
if(ispin == 4) then
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(a,m,c,e) - ERI(a,m,e,c)) * (ERI(e,b,m,d) - ERI(e,b,d,m))
|
||||
num = num + (ERI(a,e,c,m) - ERI(a,e,m,c)) * (ERI(m,b,e,d) - ERI(m,b,d,e))
|
||||
num = num - (ERI(b,m,c,e) - ERI(b,m,e,c)) * (ERI(e,a,m,d) - ERI(e,a,d,m))
|
||||
num = num - (ERI(b,e,c,m) - ERI(b,e,m,c)) * (ERI(m,a,e,d) - ERI(m,a,d,e))
|
||||
|
||||
KC_sta(ab,cd) = KC_sta(ab,cd) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block C of the spinorbital manifold
|
||||
|
||||
|
||||
|
||||
! deallocate(Om_tmp)
|
||||
|
||||
end subroutine
|
||||
173
src/GF/RGF2_ppBSE_static_kernel_D.f90
Normal file
173
src/GF/RGF2_ppBSE_static_kernel_D.f90
Normal file
@ -0,0 +1,173 @@
|
||||
subroutine RGF2_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,lambda,ERI,eGF,KD_sta)
|
||||
|
||||
! Compute the resonant part of the static BSE@GF2 matrix
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: ispin
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: eGF(nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: dem,num
|
||||
integer :: i,j,k,l,m
|
||||
integer :: e
|
||||
integer :: ij,kl
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KD_sta(nOO,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KD_sta(:,:) = 0d0
|
||||
|
||||
! Second-order correlation kernel for the block D of the singlet manifold
|
||||
|
||||
if(ispin == 1) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i,nO
|
||||
ij = ij + 1
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k,nO
|
||||
kl = kl + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(i,m,k,e)*ERI(e,j,m,l) - ERI(i,m,k,e)*ERI(e,j,l,m) &
|
||||
- ERI(i,m,e,k)*ERI(e,j,m,l) - ERI(i,m,e,k)*ERI(e,j,l,m)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(i,e,k,m)*ERI(m,j,e,l) - ERI(i,e,k,m)*ERI(m,j,l,e) &
|
||||
- ERI(i,e,m,k)*ERI(m,j,e,l) - ERI(i,e,m,k)*ERI(m,j,l,e)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(j,m,k,e)*ERI(e,i,m,l) - ERI(j,m,k,e)*ERI(e,i,l,m) &
|
||||
- ERI(j,m,e,k)*ERI(e,i,m,l) - ERI(j,m,e,k)*ERI(e,i,l,m)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
|
||||
- ERI(j,e,m,k)*ERI(m,i,e,l) - ERI(j,e,m,k)*ERI(m,i,l,e)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
KD_sta(ij,kl) = lambda*KD_sta(ij,kl)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block D of the triplet manifold
|
||||
|
||||
if(ispin == 2) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = 2d0*ERI(i,m,k,e)*ERI(e,j,m,l) - ERI(i,m,k,e)*ERI(e,j,l,m) &
|
||||
- ERI(i,m,e,k)*ERI(e,j,m,l) + ERI(i,m,e,k)*ERI(e,j,l,m)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(i,e,k,m)*ERI(m,j,e,l) - ERI(i,e,k,m)*ERI(m,j,l,e) &
|
||||
- ERI(i,e,m,k)*ERI(m,j,e,l) + ERI(i,e,m,k)*ERI(m,j,l,e)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(j,m,k,e)*ERI(e,i,m,l) - ERI(j,m,k,e)*ERI(e,i,l,m) &
|
||||
- ERI(j,m,e,k)*ERI(e,i,m,l) + ERI(j,m,e,k)*ERI(e,i,l,m)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
num = 2d0*ERI(j,e,k,m)*ERI(m,i,e,l) - ERI(j,e,k,m)*ERI(m,i,l,e) &
|
||||
- ERI(j,e,m,k)*ERI(m,i,e,l) + ERI(j,e,m,k)*ERI(m,i,l,e)
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) - num*dem/(dem**2 + eta**2)
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Second-order correlation kernel for the block D of the spinorbital manifold
|
||||
|
||||
if(ispin == 4) then
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
do m=nC+1,nO
|
||||
do e=nO+1,nBas-nR
|
||||
|
||||
dem = eGF(m) - eGF(e)
|
||||
num = (ERI(i,m,k,e) - ERI(i,m,e,k)) * (ERI(e,j,m,l) - ERI(e,j,l,m))
|
||||
num = num + (ERI(i,e,k,m) - ERI(i,e,m,k)) * (ERI(m,j,e,l) - ERI(m,j,l,e))
|
||||
num = num - (ERI(j,m,k,e) - ERI(j,m,e,k)) * (ERI(e,i,m,l) - ERI(e,i,l,m))
|
||||
num = num - (ERI(j,e,k,m) - ERI(j,e,m,k)) * (ERI(m,i,e,l) - ERI(m,i,l,e))
|
||||
|
||||
KD_sta(ij,kl) = KD_sta(ij,kl) + num*dem/(dem**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
@ -124,7 +124,7 @@ subroutine UG0F2(dotest,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta
|
||||
|
||||
if(BSE) then
|
||||
|
||||
print*,'!!! BSE2 NYI for UG0F2 !!!'
|
||||
print*,'!!! BSE@GF2 NYI for UG0F2 !!!'
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -142,11 +142,11 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
|
||||
|
||||
end if
|
||||
|
||||
! Perform BSE2 calculation
|
||||
! Perform BSE@GF2 calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call GGF2_phBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
call GGF2_phBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -157,11 +157,11 @@ subroutine evGGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
|
||||
|
||||
end if
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
! Perform ppBSE@GF2 calculation
|
||||
|
||||
! if(doppBSE) then
|
||||
|
||||
! call GGF2_ppBSE2(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
! call GGF2_ppBSE(TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -145,11 +145,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
|
||||
|
||||
end if
|
||||
|
||||
! Perform BSE2 calculation
|
||||
! Perform BSE@GF2 calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call RGF2_phBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
call RGF2_phBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
@ -162,11 +162,11 @@ subroutine evRGF2(dotest,dophBSE,doppBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis,si
|
||||
|
||||
end if
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
! Perform ppBSE@GF2 calculation
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call RGF2_ppBSE2(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
call RGF2_ppBSE(TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,ERI,dipole_int,eGF,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -197,7 +197,7 @@ subroutine evUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved
|
||||
|
||||
if(BSE) then
|
||||
|
||||
print*,'!!! BSE2 NYI for evUGF2 !!!'
|
||||
print*,'!!! BSE@GF2 NYI for evUGF2 !!!'
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -291,11 +291,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
|
||||
|
||||
deallocate(c, cp, P, F, Fp, J, K, SigC, SigCp, Z, error, error_diis, F_diis)
|
||||
|
||||
! Perform BSE calculation
|
||||
! Perform phBSE@GF2 calculation
|
||||
|
||||
if(dophBSE) then
|
||||
|
||||
call RGF2_phBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
|
||||
call RGF2_phBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, nC, nO, &
|
||||
nV, nR, nS, ERI_MO, dipole_int_MO, eGF, EcBSE)
|
||||
|
||||
write(*,*)
|
||||
@ -310,11 +310,11 @@ subroutine qsRGF2(dotest, maxSCF, thresh, max_diis, dophBSE, doppBSE, TDA, &
|
||||
end if
|
||||
|
||||
|
||||
! Perform ppBSE2 calculation
|
||||
! Perform ppBSE@GF2 calculation
|
||||
|
||||
if(doppBSE) then
|
||||
|
||||
call RGF2_ppBSE2(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
|
||||
call RGF2_ppBSE(TDA, dBSE, dTDA, singlet, triplet, eta, nOrb, &
|
||||
nC, nO, nV, nR, ERI_MO, dipole_int_MO, eGF, EcBSE)
|
||||
|
||||
write(*,*)
|
||||
|
||||
@ -333,7 +333,7 @@ subroutine qsUGF2(dotest,maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved
|
||||
|
||||
if(BSE) then
|
||||
|
||||
print*,'!!! BSE2 NYI for qsUGF2 !!!'
|
||||
print*,'!!! BSE@GF(2) NYI for qsUGF2 !!!'
|
||||
|
||||
end if
|
||||
|
||||
|
||||
@ -71,7 +71,7 @@ subroutine ufRG0F02(dotest,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
! Main loop over orbitals !
|
||||
!-------------------------!
|
||||
|
||||
do p=nO-1,nO
|
||||
do p=nO-3,nO
|
||||
|
||||
H(:,:) = 0d0
|
||||
Reigv(:,:) = 0d0
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
|
||||
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
! Perform G0W0 calculation
|
||||
|
||||
implicit none
|
||||
@ -31,7 +31,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: ERHF
|
||||
double precision,intent(in) :: EGHF
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
@ -40,7 +40,6 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
|
||||
logical :: print_W = .true.
|
||||
logical :: dRPA
|
||||
integer :: ispin
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE
|
||||
double precision :: EcGM
|
||||
@ -85,10 +84,6 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
write(*,*)
|
||||
end if
|
||||
|
||||
! Spin manifold
|
||||
|
||||
ispin = 3
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(Aph(nS,nS),Bph(nS,nS),SigC(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS), &
|
||||
@ -98,12 +93,12 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
! Compute screening !
|
||||
!-------------------!
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA_W) call phGLR_B(dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call phGLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
if(print_W) call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om)
|
||||
if(print_W) call print_excitation_energies('phRPA@GHF','generalized',nS,Om)
|
||||
|
||||
!--------------------------!
|
||||
! Compute spectral weights !
|
||||
@ -147,16 +142,16 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
|
||||
if(.not.TDA_W) call phGLR_B(dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call phGLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
!--------------!
|
||||
! Dump results !
|
||||
!--------------!
|
||||
|
||||
call print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
|
||||
call print_GG0W0(nBas,nO,eHF,ENuc,EGHF,SigC,Z,eGW,EcRPA,EcGM)
|
||||
|
||||
! Deallocate memory
|
||||
|
||||
@ -171,7 +166,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@GHF correlation energy = ',EcBSE,' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@GHF total energy = ',ENuc + ERHF + EcBSE,' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0@GHF total energy = ',ENuc + EGHF + EcBSE,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
@ -198,7 +193,7 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 total energy =',ENuc + EGHF + EcBSE(1) + EcBSE(2),' au'
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
@ -206,26 +201,25 @@ subroutine GG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
|
||||
|
||||
end if
|
||||
|
||||
! if(doppBSE) then
|
||||
if(doppBSE) then
|
||||
|
||||
! call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
|
||||
call GGW_ppBSE(TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
|
||||
|
||||
! write(*,*)
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcBSE(1) + 3d0*EcBSE(2),' au'
|
||||
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2),' au'
|
||||
! write(*,*)'-------------------------------------------------------------------------------'
|
||||
! write(*,*)
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0W0 correlation energy =',EcBSE,' au'
|
||||
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@GG0W0 total energy =',ENuc + EGHF + EcBSE,' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! end if
|
||||
end if
|
||||
|
||||
! Testing zone
|
||||
|
||||
if(dotest) then
|
||||
|
||||
call dump_test_value('G','G0W0 correlation energy',EcRPA)
|
||||
call dump_test_value('G','RPA@G0W0 correlation energy',EcRPA)
|
||||
call dump_test_value('G','Tr@ppBSE@G0W0 correlation energy',EcBSE)
|
||||
call dump_test_value('G','G0W0 HOMO energy',eGW(nO))
|
||||
call dump_test_value('G','G0W0 LUMO energy',eGW(nO+1))
|
||||
|
||||
|
||||
125
src/GW/GGW_ppBSE.f90
Normal file
125
src/GW/GGW_ppBSE.f90
Normal file
@ -0,0 +1,125 @@
|
||||
subroutine GGW_ppBSE(TDA_W,TDA,dBSE,dTDA,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
|
||||
|
||||
! Compute the Bethe-Salpeter excitation energies at the pp level based on a GHF reference
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA_W
|
||||
logical,intent(in) :: TDA
|
||||
logical,intent(in) :: dBSE
|
||||
logical,intent(in) :: dTDA
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: eW(nOrb)
|
||||
double precision,intent(in) :: eGW(nOrb)
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: isp_W
|
||||
|
||||
logical :: dRPA = .false.
|
||||
logical :: dRPA_W = .true.
|
||||
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
|
||||
double precision :: EcRPA
|
||||
double precision,allocatable :: OmRPA(:)
|
||||
double precision,allocatable :: XpY_RPA(:,:)
|
||||
double precision,allocatable :: XmY_RPA(:,:)
|
||||
double precision,allocatable :: rho_RPA(:,:,:)
|
||||
|
||||
double precision,allocatable :: Bpp(:,:)
|
||||
double precision,allocatable :: Cpp(:,:)
|
||||
double precision,allocatable :: Dpp(:,:)
|
||||
|
||||
double precision,allocatable :: Om1(:)
|
||||
double precision,allocatable :: X1(:,:)
|
||||
double precision,allocatable :: Y1(:,:)
|
||||
|
||||
double precision,allocatable :: Om2(:)
|
||||
double precision,allocatable :: X2(:,:)
|
||||
double precision,allocatable :: Y2(:,:)
|
||||
|
||||
double precision,allocatable :: KB_sta(:,:)
|
||||
double precision,allocatable :: KC_sta(:,:)
|
||||
double precision,allocatable :: KD_sta(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcBSE
|
||||
|
||||
!-----------------------!
|
||||
! Compute RPA screening !
|
||||
!-----------------------!
|
||||
|
||||
isp_W = 3
|
||||
EcRPA = 0d0
|
||||
|
||||
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nOrb,nOrb,nS), &
|
||||
Aph(nS,nS),Bph(nS,nS))
|
||||
|
||||
call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
|
||||
|
||||
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||||
|
||||
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
|
||||
|
||||
deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
|
||||
|
||||
EcBSE = 0d0
|
||||
|
||||
nOO = nO*(nO-1)/2
|
||||
nVV = nV*(nV-1)/2
|
||||
|
||||
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), &
|
||||
Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), &
|
||||
KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
|
||||
|
||||
! Compute BSE excitation energies
|
||||
|
||||
call GGW_ppBSE_static_kernel_C(eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
|
||||
call GGW_ppBSE_static_kernel_D(eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
|
||||
if(.not.TDA) call GGW_ppBSE_static_kernel_B(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
|
||||
|
||||
call ppGLR_C(nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
|
||||
call ppGLR_D(nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
|
||||
if(.not.TDA) call ppGLR_B(nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
|
||||
|
||||
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
|
||||
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
|
||||
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
|
||||
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE)
|
||||
|
||||
call ppLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
|
||||
|
||||
!----------------------------------------------------!
|
||||
! Compute the dynamical screening at the ppBSE level !
|
||||
!----------------------------------------------------!
|
||||
|
||||
! if(dBSE) &
|
||||
! call GGW_ppBSE_dynamic_perturbation(dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
|
||||
! Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
|
||||
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
|
||||
|
||||
end subroutine
|
||||
66
src/GW/GGW_ppBSE_static_kernel_B.f90
Normal file
66
src/GW/GGW_ppBSE_static_kernel_B.f90
Normal file
@ -0,0 +1,66 @@
|
||||
subroutine GGW_ppBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Om,rho,KB)
|
||||
|
||||
! Compute the VVOO block of the static screening W for the pp-BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: a,b,i,j,ab,ij,m
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KB(nVV,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KB(:,:) = 0d0
|
||||
|
||||
!---------------!
|
||||
! SpinOrb block !
|
||||
!---------------!
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Om(m)**2 + eta**2
|
||||
chi = chi - rho(i,a,m)*rho(j,b,m)*Om(m)/eps &
|
||||
+ rho(i,b,m)*rho(a,j,m)*Om(m)/eps
|
||||
end do
|
||||
|
||||
KB(ab,ij) = 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
67
src/GW/GGW_ppBSE_static_kernel_C.f90
Normal file
67
src/GW/GGW_ppBSE_static_kernel_C.f90
Normal file
@ -0,0 +1,67 @@
|
||||
subroutine GGW_ppBSE_static_kernel_C(eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI,Om,rho,KC)
|
||||
|
||||
! Compute the VVVV block of the static screening W for the pp-BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
double precision :: tmp_ab, lambda4, eta2
|
||||
integer :: a,b,c,d,ab,cd,m
|
||||
integer :: a0, aa
|
||||
|
||||
double precision, allocatable :: Om_tmp(:)
|
||||
double precision, allocatable :: tmp_m(:,:,:)
|
||||
double precision, allocatable :: tmp(:,:,:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KC(nVV,nVV)
|
||||
|
||||
!---------------!
|
||||
! SpinOrb block !
|
||||
!---------------!
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
cd = 0
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = cd + 1
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Om(m)**2 + eta**2
|
||||
chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps &
|
||||
+ rho(a,d,m)*rho(b,c,m)*Om(m)/eps
|
||||
end do
|
||||
|
||||
KC(ab,cd) = 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
65
src/GW/GGW_ppBSE_static_kernel_D.f90
Normal file
65
src/GW/GGW_ppBSE_static_kernel_D.f90
Normal file
@ -0,0 +1,65 @@
|
||||
subroutine GGW_ppBSE_static_kernel_D(eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,ERI,Om,rho,KD)
|
||||
|
||||
! Compute the OOOO block of the static screening W for the pp-BSE
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: nOO
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,k,l,ij,kl,m
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: KD(nOO,nOO)
|
||||
|
||||
! Initialization
|
||||
|
||||
KD(:,:) = 0d0
|
||||
|
||||
!---------------!
|
||||
! SpinOrb block !
|
||||
!---------------!
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
chi = 0d0
|
||||
do m=1,nS
|
||||
eps = Om(m)**2 + eta**2
|
||||
chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps &
|
||||
+ rho(i,l,m)*rho(j,k,m)*Om(m)/eps
|
||||
end do
|
||||
|
||||
KD(ij,kl) = 2d0*lambda*chi
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -43,7 +43,6 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
logical :: linear_mixing
|
||||
logical :: dRPA = .true.
|
||||
integer :: ispin
|
||||
integer :: nSCF
|
||||
integer :: n_diis
|
||||
double precision :: rcond
|
||||
@ -100,7 +99,6 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
! Initialization
|
||||
|
||||
nSCF = 0
|
||||
ispin = 3
|
||||
n_diis = 0
|
||||
Conv = 1d0
|
||||
e_diis(:,:) = 0d0
|
||||
@ -118,10 +116,10 @@ subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Compute screening
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
call phGLR_A(dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI,Aph)
|
||||
if(.not.TDA_W) call phGLR_B(dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call phGLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
! Compute spectral weights
|
||||
|
||||
|
||||
@ -58,7 +58,6 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
integer :: nSCF
|
||||
integer :: nBasSq
|
||||
integer :: nBas2Sq
|
||||
integer :: ispin
|
||||
integer :: ixyz
|
||||
integer :: n_diis
|
||||
double precision :: ET,ETaa,ETbb
|
||||
@ -154,7 +153,6 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
nSCF = -1
|
||||
n_diis = 0
|
||||
ispin = 3
|
||||
Conv = 1d0
|
||||
P(:,:) = PHF(:,:)
|
||||
eGW(:) = eHF(:)
|
||||
@ -253,11 +251,11 @@ subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
|
||||
|
||||
! Compute linear response
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas2,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
call phGLR_A(dRPA,nBas2,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
||||
if(.not.TDA_W) call phGLR_B(dRPA,nBas2,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
||||
|
||||
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
if(print_W) call print_excitation_energies('phRPA@GW@GHF','spinorbital',nS,Om)
|
||||
call phGLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
if(print_W) call print_excitation_energies('phRPA@GW@GHF','generalized',nS,Om)
|
||||
|
||||
! Compute correlation part of the self-energy
|
||||
|
||||
|
||||
82
src/LR/phGLR.f90
Normal file
82
src/LR/phGLR.f90
Normal file
@ -0,0 +1,82 @@
|
||||
subroutine phGLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: Aph(nS,nS)
|
||||
double precision,intent(in) :: Bph(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: trace_matrix
|
||||
double precision,allocatable :: ApB(:,:)
|
||||
double precision,allocatable :: AmB(:,:)
|
||||
double precision,allocatable :: AmBSq(:,:)
|
||||
double precision,allocatable :: AmBIv(:,:)
|
||||
double precision,allocatable :: Z(:,:)
|
||||
double precision,allocatable :: tmp(:,:)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: EcRPA
|
||||
double precision,intent(out) :: Om(nS)
|
||||
double precision,intent(out) :: XpY(nS,nS)
|
||||
double precision,intent(out) :: XmY(nS,nS)
|
||||
|
||||
! Memory allocation
|
||||
|
||||
allocate(ApB(nS,nS),AmB(nS,nS),AmBSq(nS,nS),AmBIv(nS,nS),Z(nS,nS),tmp(nS,nS))
|
||||
|
||||
! Tamm-Dancoff approximation
|
||||
|
||||
if(TDA) then
|
||||
|
||||
XpY(:,:) = Aph(:,:)
|
||||
call diagonalize_matrix(nS,XpY,Om)
|
||||
XpY(:,:) = transpose(XpY(:,:))
|
||||
XmY(:,:) = XpY(:,:)
|
||||
|
||||
else
|
||||
|
||||
ApB(:,:) = Aph(:,:) + Bph(:,:)
|
||||
AmB(:,:) = Aph(:,:) - Bph(:,:)
|
||||
|
||||
! Diagonalize linear response matrix
|
||||
|
||||
call diagonalize_matrix(nS,AmB,Om)
|
||||
|
||||
if(minval(Om) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: A-B is not positive definite!!')
|
||||
|
||||
call ADAt(nS,AmB,1d0*dsqrt(Om),AmBSq)
|
||||
call ADAt(nS,AmB,1d0/dsqrt(Om),AmBIv)
|
||||
|
||||
call dgemm('N','N',nS,nS,nS,1d0,ApB,size(ApB,1),AmBSq,size(AmBSq,1),0d0,tmp,size(tmp,1))
|
||||
call dgemm('N','N',nS,nS,nS,1d0,AmBSq,size(AmBSq,1),tmp,size(tmp,1),0d0,Z,size(Z,1))
|
||||
|
||||
call diagonalize_matrix(nS,Z,Om)
|
||||
|
||||
if(minval(Om) < 0d0) &
|
||||
call print_warning('You may have instabilities in linear response: negative excitations!!')
|
||||
|
||||
Om = sqrt(Om)
|
||||
|
||||
call dgemm('T','N',nS,nS,nS,1d0,Z,size(Z,1),AmBSq,size(AmBSq,1),0d0,XpY,size(XpY,1))
|
||||
call DA(nS,1d0/dsqrt(Om),XpY)
|
||||
|
||||
call dgemm('T','N',nS,nS,nS,1d0,Z,size(Z,1),AmBIv,size(AmBIv,1),0d0,XmY,size(XmY,1))
|
||||
call DA(nS,1d0*dsqrt(Om),XmY)
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
|
||||
EcRPA = 0.5d0*(sum(Om) - trace_matrix(nS,Aph))
|
||||
|
||||
end subroutine
|
||||
56
src/LR/phGLR_A.f90
Normal file
56
src/LR/phGLR_A.f90
Normal file
@ -0,0 +1,56 @@
|
||||
subroutine phGLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,lambda,e,ERI,Aph)
|
||||
|
||||
! Compute resonant block of the ph channel
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: e(nOrb)
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: delta_dRPA
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
integer :: i,j,a,b,ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Aph(nS,nS)
|
||||
|
||||
! Direct RPA
|
||||
|
||||
delta_dRPA = 0d0
|
||||
if(dRPA) delta_dRPA = 1d0
|
||||
|
||||
! Build A matrix for spin orbitals
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nOrb-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nOrb-nR
|
||||
jb = jb + 1
|
||||
|
||||
Aph(ia,jb) = (e(a) - e(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) &
|
||||
+ lambda*ERI(i,b,a,j) - (1d0 - delta_dRPA)*lambda*ERI(i,b,j,a)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
53
src/LR/phGLR_B.f90
Normal file
53
src/LR/phGLR_B.f90
Normal file
@ -0,0 +1,53 @@
|
||||
subroutine phGLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
||||
|
||||
! Compute the coupling block of the ph channel
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: dRPA
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: delta_dRPA
|
||||
|
||||
integer :: i,j,a,b,ia,jb
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Bph(nS,nS)
|
||||
|
||||
! Direct RPA
|
||||
|
||||
delta_dRPA = 0d0
|
||||
if(dRPA) delta_dRPA = 1d0
|
||||
|
||||
! Build B matrix for spin orbitals
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nOrb-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nOrb-nR
|
||||
jb = jb + 1
|
||||
|
||||
Bph(ia,jb) = lambda*ERI(i,j,a,b) - (1d0 - delta_dRPA)*lambda*ERI(i,j,b,a)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,XmY,os)
|
||||
subroutine phLR_oscillator_strength(nOrb,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,XmY,os)
|
||||
|
||||
! Compute linear response
|
||||
|
||||
@ -7,14 +7,14 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
integer,intent(in) :: maxS
|
||||
double precision :: dipole_int(nBas,nBas,ncart)
|
||||
double precision :: dipole_int(nOrb,nOrb,ncart)
|
||||
double precision,intent(in) :: Om(nS)
|
||||
double precision,intent(in) :: XpY(nS,nS)
|
||||
double precision,intent(in) :: XmY(nS,nS)
|
||||
@ -44,7 +44,7 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
|
||||
do ixyz=1,ncart
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
do b=nO+1,nOrb-nR
|
||||
jb = jb + 1
|
||||
f(m,ixyz) = f(m,ixyz) + dipole_int(j,b,ixyz)*XpY(m,jb)
|
||||
end do
|
||||
@ -68,8 +68,4 @@ subroutine phLR_oscillator_strength(nBas,nC,nO,nV,nR,nS,maxS,dipole_int,Om,XpY,X
|
||||
write(*,*) '---------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
! do m=1,maxS
|
||||
! write(*,'(I3,3F12.6)') m,Om(m),os(m)
|
||||
! end do
|
||||
|
||||
end subroutine
|
||||
|
||||
125
src/LR/ppGLR.f90
Normal file
125
src/LR/ppGLR.f90
Normal file
@ -0,0 +1,125 @@
|
||||
subroutine ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
|
||||
|
||||
!
|
||||
! Solve the pp-RPA linear eigenvalue problem
|
||||
!
|
||||
! right eigen-problem: H R = R w
|
||||
! left eigen-problem: H.T L = L w
|
||||
!
|
||||
! where L.T R = 1
|
||||
!
|
||||
!
|
||||
! (+C +B)
|
||||
! H = ( ) where C = C.T and D = D.T
|
||||
! (-B.T -D)
|
||||
!
|
||||
! (w1 0) (X1 X2) (+X1 +X2)
|
||||
! w = ( ), R = ( ) and L = ( )
|
||||
! (0 w2) (Y1 Y2) (-Y1 -Y2)
|
||||
!
|
||||
!
|
||||
! the normalisation condition reduces to
|
||||
!
|
||||
! X1.T X2 - Y1.T Y2 = 0
|
||||
! X1.T X1 - Y1.T Y1 = 1
|
||||
! X2.T X2 - Y2.T Y2 = 1
|
||||
!
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
logical, intent(in) :: TDA
|
||||
integer, intent(in) :: nOO, nVV
|
||||
double precision, intent(in) :: Bpp(nVV,nOO), Cpp(nVV,nVV), Dpp(nOO,nOO)
|
||||
double precision, intent(out) :: Om1(nVV), X1(nVV,nVV), Y1(nOO,nVV)
|
||||
double precision, intent(out) :: Om2(nOO), X2(nVV,nOO), Y2(nOO,nOO)
|
||||
double precision, intent(out) :: EcRPA
|
||||
|
||||
logical :: imp_bio, verbose
|
||||
integer :: i, j, N
|
||||
double precision :: EcRPA1, EcRPA2
|
||||
double precision :: thr_d, thr_nd, thr_deg
|
||||
double precision,allocatable :: M(:,:), Z(:,:), Om(:)
|
||||
|
||||
double precision, external :: trace_matrix
|
||||
|
||||
|
||||
|
||||
N = nOO + nVV
|
||||
|
||||
allocate(M(N,N), Z(N,N), Om(N))
|
||||
|
||||
if(TDA) then
|
||||
|
||||
X1(:,:) = +Cpp(:,:)
|
||||
Y1(:,:) = 0d0
|
||||
if(nVV > 0) call diagonalize_matrix(nVV, X1, Om1)
|
||||
|
||||
X2(:,:) = 0d0
|
||||
Y2(:,:) = -Dpp(:,:)
|
||||
if(nOO > 0) call diagonalize_matrix(nOO, Y2, Om2)
|
||||
|
||||
else
|
||||
|
||||
! Diagonal blocks
|
||||
M( 1:nVV , 1:nVV) = + Cpp(1:nVV,1:nVV)
|
||||
M(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - Dpp(1:nOO,1:nOO)
|
||||
|
||||
! Off-diagonal blocks
|
||||
M( 1:nVV ,nVV+1:nOO+nVV) = - Bpp(1:nVV,1:nOO)
|
||||
M(nVV+1:nOO+nVV, 1:nVV) = + transpose(Bpp(1:nVV,1:nOO))
|
||||
|
||||
if((nOO .eq. 0) .or. (nVV .eq. 0)) then
|
||||
|
||||
! Diagonalize the p-p matrix
|
||||
if(nOO+nVV > 0) call diagonalize_general_matrix(nOO+nVV, M, Om, Z)
|
||||
! Split the various quantities in p-p and h-h parts
|
||||
call sort_ppRPA(nOO, nVV, Om, Z, Om1, X1, Y1, Om2, X2, Y2)
|
||||
|
||||
else
|
||||
|
||||
thr_d = 1d-6 ! to determine if diagonal elements of L.T x R are close enouph to 1
|
||||
thr_nd = 1d-6 ! to determine if non-diagonal elements of L.T x R are close enouph to 1
|
||||
thr_deg = 1d-8 ! to determine if two eigenvectors are degenerate or not
|
||||
imp_bio = .True. ! impose bi-orthogonality
|
||||
verbose = .False.
|
||||
call diagonalize_nonsym_matrix(N, M, Z, Om, thr_d, thr_nd, thr_deg, imp_bio, verbose)
|
||||
|
||||
do i = 1, nOO
|
||||
Om2(i) = Om(i)
|
||||
do j = 1, nVV
|
||||
X2(j,i) = Z(j,i)
|
||||
enddo
|
||||
do j = 1, nOO
|
||||
Y2(j,i) = Z(nVV+j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do i = 1, nVV
|
||||
Om1(i) = Om(nOO+i)
|
||||
do j = 1, nVV
|
||||
X1(j,i) = M(j,nOO+i)
|
||||
enddo
|
||||
do j = 1, nOO
|
||||
Y1(j,i) = M(nVV+j,nOO+i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
end if
|
||||
|
||||
! Compute the RPA correlation energy
|
||||
EcRPA = 0.5d0 * (sum(Om1) - sum(Om2) - trace_matrix(nVV, Cpp) - trace_matrix(nOO, Dpp))
|
||||
EcRPA1 = +sum(Om1) - trace_matrix(nVV, Cpp)
|
||||
EcRPA2 = -sum(Om2) - trace_matrix(nOO, Dpp)
|
||||
|
||||
if(abs(EcRPA - EcRPA1) > 1d-6 .or. abs(EcRPA - EcRPA2) > 1d-6) then
|
||||
print*,'!!! Issue in pp-RPA linear reponse calculation RPA1 != RPA2 !!!'
|
||||
endif
|
||||
|
||||
deallocate(M, Z, Om)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
47
src/LR/ppGLR_B.f90
Normal file
47
src/LR/ppGLR_B.f90
Normal file
@ -0,0 +1,47 @@
|
||||
subroutine ppGLR_B(nBas,nC,nO,nV,nR,nOO,nVV,lambda,ERI,Bpp)
|
||||
|
||||
! Compute the B matrix of the pp channel
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,external :: Kronecker_delta
|
||||
integer :: a,b,i,j,ab,ij
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Bpp(nVV,nOO)
|
||||
|
||||
! Build the B matrix for the spin-orbital basis
|
||||
|
||||
ab = 0
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = ab + 1
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
|
||||
Bpp(ab,ij) = lambda*(ERI(a,b,i,j) - ERI(a,b,j,i))
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
61
src/LR/ppGLR_C.f90
Normal file
61
src/LR/ppGLR_C.f90
Normal file
@ -0,0 +1,61 @@
|
||||
subroutine ppGLR_C(nBas,nC,nO,nV,nR,nVV,lambda,e,ERI,Cpp)
|
||||
|
||||
! Compute the C matrix of the pp channel
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nVV
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: eF
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
integer :: a,b,c,d,ab,cd
|
||||
integer :: a0, aa
|
||||
double precision :: e_ab, tmp_ab, delta_ac, tmp_cd
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Cpp(nVV,nVV)
|
||||
|
||||
! Define the chemical potential
|
||||
|
||||
! eF = e(nO) + e(nO+1)
|
||||
eF = 0d0
|
||||
|
||||
! Build C matrix for the singlet manifold
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP SHARED(Cpp,lambda,ERI,e,eF,nC,nO,nBas,nR) &
|
||||
!$OMP PRIVATE(c,d,a,b,ab,cd) &
|
||||
!$OMP DEFAULT(NONE)
|
||||
!$OMP DO
|
||||
do c=nO+1,nBas-nR
|
||||
do d=c+1,nBas-nR
|
||||
cd = (c-(nO+1))*(nBas-nR-(nO+1)) - (c-1-(nO+1))*(c-(nO+1))/2 + d - c
|
||||
do a=nO+1,nBas-nR
|
||||
do b=a+1,nBas-nR
|
||||
ab = (a-(nO+1))*(nBas-nR-(nO+1)) - (a-1-(nO+1))*(a-(nO+1))/2 + b - a
|
||||
|
||||
Cpp(ab,cd) = + (e(a) + e(b) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
|
||||
+ lambda*(ERI(a,b,c,d) - ERI(a,b,d,c))
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end subroutine
|
||||
54
src/LR/ppGLR_D.f90
Normal file
54
src/LR/ppGLR_D.f90
Normal file
@ -0,0 +1,54 @@
|
||||
subroutine ppGLR_D(nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp)
|
||||
|
||||
! Compute the D matrix of the pp channel
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nOO
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision :: eF
|
||||
double precision,external :: Kronecker_delta
|
||||
|
||||
integer :: i,j,k,l,ij,kl
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Dpp(nOO,nOO)
|
||||
|
||||
! Define the chemical potential
|
||||
|
||||
! eF = e(nO) + e(nO+1)
|
||||
eF = 0d0
|
||||
|
||||
! Build the D matrix for the spin-orbital basis
|
||||
|
||||
ij = 0
|
||||
do i=nC+1,nO
|
||||
do j=i+1,nO
|
||||
ij = ij + 1
|
||||
kl = 0
|
||||
do k=nC+1,nO
|
||||
do l=k+1,nO
|
||||
kl = kl + 1
|
||||
|
||||
Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
|
||||
+ lambda*(ERI(i,j,k,l) - ERI(i,j,l,k))
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
@ -1,7 +1,4 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine ppLR(TDA, nOO, nVV, Bpp, Cpp, Dpp, Om1, X1, Y1, Om2, X2, Y2, EcRPA)
|
||||
subroutine ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
|
||||
|
||||
!
|
||||
! Solve the pp-RPA linear eigenvalue problem
|
||||
|
||||
@ -117,8 +117,8 @@ subroutine ppLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_
|
||||
|
||||
! Thomas-Reiche-Kuhn sum rule
|
||||
|
||||
if(nVV > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(os1(:))
|
||||
write(*,*)
|
||||
! if(nVV > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for p-p sector = ',sum(os1(:))
|
||||
! write(*,*)
|
||||
|
||||
!-----------------------------------------------!
|
||||
! Print details about excitations for hh sector !
|
||||
@ -188,7 +188,7 @@ subroutine ppLR_transition_vectors(spin_allowed,nBas,nC,nO,nV,nR,nOO,nVV,dipole_
|
||||
|
||||
! Thomas-Reiche-Kuhn sum rule
|
||||
|
||||
if(nOO > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(os2(:))
|
||||
write(*,*)
|
||||
! if(nOO > 0) write(*,'(A50,F10.6)') 'Thomas-Reiche-Kuhn sum rule for h-h sector = ',sum(os2(:))
|
||||
! write(*,*)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine crGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
subroutine crGRPA(dotest,TDA,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Crossed-ring channel of the random phase approximation
|
||||
|
||||
@ -11,7 +11,7 @@ subroutine crGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
@ -19,13 +19,12 @@ subroutine crGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EGHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nOrb)
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
logical :: dRPA
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
@ -59,14 +58,12 @@ subroutine crGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||
|
||||
ispin = 3
|
||||
call phLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA) call phLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,-1d0,ERI,Bph)
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,-1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call phGLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call print_excitation_energies('crRPA@GHF','spinorbital',nS,Om)
|
||||
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||
call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
subroutine phGRPA(dotest,TDA,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform a direct random phase approximation calculation
|
||||
|
||||
@ -11,7 +11,7 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
@ -19,13 +19,12 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EGHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nOrb)
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
logical :: dRPA
|
||||
double precision :: lambda
|
||||
|
||||
@ -62,14 +61,12 @@ subroutine phGRPA(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||
|
||||
ispin = 3
|
||||
call phGLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
|
||||
if(.not.TDA) call phGLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,eHF,ERI,Aph)
|
||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,Bph)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call phGLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call print_excitation_energies('phRPA@GHF','spinorbital',nS,Om)
|
||||
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||
call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine phGRPAx(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
subroutine phGRPAx(dotest,TDA,nOrb,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Perform random phase approximation calculation with exchange (aka TDHF)
|
||||
|
||||
@ -11,7 +11,7 @@ subroutine phGRPAx(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
logical,intent(in) :: dotest
|
||||
|
||||
logical,intent(in) :: TDA
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nOrb
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
@ -19,13 +19,12 @@ subroutine phGRPAx(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: ENuc
|
||||
double precision,intent(in) :: EGHF
|
||||
double precision,intent(in) :: eHF(nBas)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
|
||||
double precision,intent(in) :: eHF(nOrb)
|
||||
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
|
||||
double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
logical :: dRPA
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
@ -59,14 +58,12 @@ subroutine phGRPAx(dotest,TDA,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
allocate(Om(nS),XpY(nS,nS),XmY(nS,nS),Aph(nS,nS),Bph(nS,nS))
|
||||
|
||||
ispin = 3
|
||||
call phGLR_A(dRPA,nOrb,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA) call phLR_B(dRPA,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI,Aph)
|
||||
if(.not.TDA) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph)
|
||||
|
||||
call phLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call phGLR(TDA,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
||||
call print_excitation_energies('phRPAx@GHF','spinorbital',nS,Om)
|
||||
call phLR_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||
call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,Om,XpY,XmY)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
|
||||
@ -23,7 +23,6 @@ subroutine ppGRPA(dotest,TDA,nBas,nC,nO,nV,nR,ENuc,EGHF,ERI,dipole_int,eHF)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: ispin
|
||||
integer :: nOO
|
||||
integer :: nVV
|
||||
double precision,allocatable :: Bpp(:,:)
|
||||
@ -50,19 +49,17 @@ subroutine ppGRPA(dotest,TDA,nBas,nC,nO,nV,nR,ENuc,EGHF,ERI,dipole_int,eHF)
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EcRPA = 0d0
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||||
ispin = 4
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nOO = nO*(nO-1)/2
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nVV = nV*(nV-1)/2
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||||
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allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV),Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), &
|
||||
Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
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if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
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call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
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||||
if(.not.TDA) call ppGLR_B(nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
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||||
call ppGLR_C(nBas,nC,nO,nV,nR,nVV,1d0,eHF,ERI,Cpp)
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||||
call ppGLR_D(nBas,nC,nO,nV,nR,nOO,1d0,eHF,ERI,Dpp)
|
||||
|
||||
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
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||||
call ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcRPA)
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||||
|
||||
! call print_transition_vectors_pp(.true.,nBas,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
|
||||
|
||||
|
||||
@ -89,8 +89,8 @@ FIX_ORDER_OF_LIBS=-Wl,--start-group
|
||||
|
||||
if sys.platform in ["linux", "linux2"]:
|
||||
# compiler = compile_gfortran_linux
|
||||
compiler = compile_ifort_linux
|
||||
# compiler = compile_olympe
|
||||
# compiler = compile_ifort_linux
|
||||
compiler = compile_olympe
|
||||
elif sys.platform == "darwin":
|
||||
compiler = compile_gfortran_mac
|
||||
else:
|
||||
|
||||
Loading…
Reference in New Issue
Block a user