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quack/src/LR/ppLR_GW_davidson.f90

403 lines
12 KiB
Fortran
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! ---
subroutine ppLR_GW_HR_calc(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda, e, eF, n_states_diag, &
ERI, eta, rho, Om, U, W)
implicit none
integer, intent(in) :: ispin
integer, intent(in) :: n_states_diag
integer, intent(in) :: nOO, nVV, nOrb, nC, nO, nR, nS
double precision, intent(in) :: lambda, eF, eta
double precision, intent(in) :: e(nOrb)
double precision, intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision, intent(in) :: rho(nOrb,nOrb,nS), Om(nS)
double precision, intent(in) :: U(nOO+nVV,n_states_diag)
double precision, intent(out) :: W(nOO+nVV,n_states_diag)
integer :: i, j, ij, k, l, kl
integer :: a, b, c, d, ab, cd
integer :: m
integer :: state
double precision :: mat_tmp, chi, eps
double precision, external :: Kronecker_delta
if(ispin .eq. 1) then
ab = 0
do a = nO+1, nOrb-nR
do b = a, nOrb-nR
ab = ab + 1
do state = 1, n_states_diag
W(ab,state) = 0.d0
cd = 0
do c = nO+1, nOrb-nR
do d = c, nOrb-nR
cd = cd + 1
mat_tmp = (e(a) + e(b) - eF) * Kronecker_delta(a, c) * Kronecker_delta(b, d) &
+ lambda * (ERI(a,b,c,d) + ERI(a,b,d,c)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(c, d)))
chi = 0.d0
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
enddo
mat_tmp = mat_tmp + 4.d0 * lambda * chi / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(c, d)))
W(ab,state) = W(ab,state) + mat_tmp * U(cd,state)
enddo
enddo
ij = nVV
do i = nC+1, nO
do j = i, nO
ij = ij + 1
mat_tmp = lambda * (ERI(a,b,i,j) + ERI(a,b,j,i)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(i, j)))
chi = 0.d0
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
enddo
mat_tmp = mat_tmp + 4.d0 * lambda * chi / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(i, j)))
W(ab,state) = W(ab,state) - mat_tmp * U(ij,state)
enddo
enddo
enddo ! state
enddo ! b
enddo ! a
! ---
ij = nVV
do i = nC+1, nO
do j = i, nO
ij = ij + 1
do state = 1, n_states_diag
W(ij,state) = 0.d0
ab = 0
do a = nO+1, nOrb-nR
do b = a, nOrb-nR
ab = ab + 1
mat_tmp = lambda * (ERI(a,b,i,j) + ERI(a,b,j,i)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(i, j)))
chi = 0.d0
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
enddo
mat_tmp = mat_tmp + 4.d0 * lambda * chi / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(i, j)))
W(ij,state) = W(ij,state) + mat_tmp * U(ab,state)
enddo
enddo
kl = nVV
do k = nC+1, nO
do l = k, nO
kl = kl + 1
mat_tmp = - (e(i) + e(j) - eF) * Kronecker_delta(i, k) * Kronecker_delta(j, l) &
+ lambda * (ERI(i,j,k,l) + ERI(i,j,l,k)) / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
* (1.d0 + Kronecker_delta(k, l)))
chi = 0.d0
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
enddo
mat_tmp = mat_tmp + 4.d0 * lambda * chi / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
* (1.d0 + Kronecker_delta(k, l)))
W(ij,state) = W(ij,state) - mat_tmp * U(kl,state)
enddo
enddo
enddo ! state
enddo ! j
enddo ! i
elseif(ispin .eq. 2) then
ab = 0
do a = nO+1, nOrb-nR
do b = a+1, nOrb-nR
ab = ab + 1
do state = 1, n_states_diag
W(ab,state) = 0.d0
cd = 0
do c = nO+1, nOrb-nR
do d = c+1, nOrb-nR
cd = cd + 1
mat_tmp = (e(a) + e(b) - eF) * Kronecker_delta(a, c) * Kronecker_delta(b, d) &
+ lambda * (ERI(a,b,c,d) - ERI(a,b,d,c))
chi = 0.d0
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
enddo
mat_tmp = mat_tmp + 4.d0 * lambda * chi
W(ab,state) = W(ab,state) + mat_tmp * U(cd,state)
enddo
enddo
ij = nVV
do i = nC+1, nO
do j = i+1, nO
ij = ij + 1
mat_tmp = lambda * (ERI(a,b,i,j) - ERI(a,b,j,i))
chi = 0.d0
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
mat_tmp = mat_tmp + 4.d0 * lambda * chi
W(ab,state) = W(ab,state) - mat_tmp * U(ij,state)
enddo
enddo
enddo ! state
enddo ! b
enddo ! a
! ---
ij = nVV
do i = nC+1, nO
do j = i+1, nO
ij = ij + 1
do state = 1, n_states_diag
W(ij,state) = 0.d0
ab = 0
do a = nO+1, nOrb-nR
do b = a+1, nOrb-nR
ab = ab + 1
mat_tmp = lambda * (ERI(a,b,i,j) - ERI(a,b,j,i))
chi = 0.d0
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
mat_tmp = mat_tmp + 4.d0 * lambda * chi
W(ij,state) = W(ij,state) + mat_tmp * U(ab,state)
enddo
enddo
kl = nVV
do k = nC+1, nO
do l = k+1, nO
kl = kl + 1
mat_tmp = - (e(i) + e(j) - eF) * Kronecker_delta(i, k) * Kronecker_delta(j, l) &
+ lambda * (ERI(i,j,k,l) - ERI(i,j,l,k))
chi = 0.d0
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
enddo
mat_tmp = mat_tmp + 4.d0 * lambda * chi
W(ij,state) = W(ij,state) - mat_tmp * U(kl,state)
enddo
enddo
enddo ! state
enddo ! j
enddo ! i
else
print*, ' Error in ppLR_GW_HR_calc'
print*, ' ispin is not supported'
print*, ' ispin = ', ispin
stop
endif
return
end
! ---
subroutine ppLR_GW_H_diag(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda, e, eF, ERI, eta, rho, Om, H_diag)
implicit none
integer, intent(in) :: ispin
integer, intent(in) :: nOO, nVV, nOrb, nC, nO, nR, nS
double precision, intent(in) :: lambda, eF, eta
double precision, intent(in) :: e(nOrb)
double precision, intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision, intent(in) :: rho(nOrb,nOrb,nS), Om(nS)
double precision, intent(out) :: H_diag(nOO+nVV)
integer :: i, j, ij, k, l, kl
integer :: a, b, c, d, ab, cd
integer :: m
double precision :: chi, eps
double precision, external :: Kronecker_delta
if(ispin .eq. 1) then
ab = 0
do a = nO+1, nOrb-nR
do b = a, nOrb-nR
ab = ab + 1
cd = 0
do c = nO+1, nOrb-nR
do d = c, nOrb-nR
cd = cd + 1
if(a .ne. c) cycle
if(b .ne. d) cycle
H_diag(ab) = e(a) + e(b) - eF &
+ lambda * (ERI(a,b,c,d) + ERI(a,b,d,c)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(c, d)))
chi = 0.d0
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
H_diag(ab) = H_diag(ab) + 4.d0 * lambda * chi / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
* (1.d0 + Kronecker_delta(c, d)))
enddo
enddo
enddo ! b
enddo ! a
ij = nVV
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
if(i .ne. k) cycle
if(j .ne. l) cycle
H_diag(ij) = e(i) + e(j) - eF &
- lambda * (ERI(i,j,k,l) + ERI(i,j,l,k)) / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
* (1.d0 + Kronecker_delta(k, l)))
chi = 0.d0
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
enddo
H_diag(ij) = H_diag(ij) - 4.d0 * lambda * chi / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
* (1.d0 + Kronecker_delta(k, l)))
enddo
enddo
enddo ! j
enddo ! i
elseif(ispin .eq. 2) then
ab = 0
do a = nO+1, nOrb-nR
do b = a+1, nOrb-nR
ab = ab + 1
cd = 0
do c = nO+1, nOrb-nR
do d = c+1, nOrb-nR
cd = cd + 1
if(a .ne. c) cycle
if(b .ne. d) cycle
H_diag(ab) = e(a) + e(b) - eF + lambda * (ERI(a,b,c,d) - ERI(a,b,d,c))
chi = 0.d0
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
enddo
H_diag(ab) = H_diag(ab) + 4.d0 * lambda * chi
enddo
enddo
enddo ! b
enddo ! a
ij = nVV
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
if(i .ne. k) cycle
if(j .ne. l) cycle
H_diag(ij) = e(i) + e(j) - eF - lambda * (ERI(i,j,k,l) - ERI(i,j,l,k))
chi = 0.d0
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
H_diag(ij) = H_diag(ij) - 4.d0 * lambda * chi
enddo
enddo
enddo ! j
enddo ! i
else
print*, ' Error in ppLR_GW_H_diag'
print*, ' ispin is not supported'
print*, ' ispin = ', ispin
stop
endif
return
end
! ---
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