mirror of
https://github.com/pfloos/quack
synced 2024-10-30 02:38:27 +01:00
498 lines
13 KiB
Fortran
498 lines
13 KiB
Fortran
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! ---
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subroutine ppLR_RPA_HR_calc(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, n_states_diag, ERI, U, W)
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implicit none
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integer, intent(in) :: ispin
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integer, intent(in) :: n_states_diag
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integer, intent(in) :: nOO, nVV, nOrb, nC, nO, nR
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double precision, intent(in) :: lambda, eF
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double precision, intent(in) :: e(nOrb)
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double precision, intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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double precision, intent(in) :: U(nOO+nVV,n_states_diag)
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double precision, intent(out) :: W(nOO+nVV,n_states_diag)
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integer :: i, j, ij, k, l, kl
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integer :: a, b, c, d, ab, cd
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integer :: state
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double precision :: mat_tmp
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double precision :: diff_loc, diff_tot
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double precision, allocatable :: M_ref(:,:), W_ref(:,:)
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double precision, allocatable :: Cpp_ref(:,:), Dpp_ref(:,:), Bpp_ref(:,:)
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double precision, external :: Kronecker_delta
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if(ispin .eq. 1) then
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ab = 0
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do a = nO+1, nOrb-nR
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do b = a, nOrb-nR
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ab = ab + 1
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do state = 1, n_states_diag
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W(ab,state) = 0.d0
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cd = 0
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do c = nO+1, nOrb-nR
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do d = c, nOrb-nR
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cd = cd + 1
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mat_tmp = (e(a) + e(b) - eF) * Kronecker_delta(a, c) * Kronecker_delta(b, d) &
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+ lambda * (ERI(a,b,c,d) + ERI(a,b,d,c)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
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* (1.d0 + Kronecker_delta(c, d)))
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W(ab,state) = W(ab,state) + mat_tmp * U(cd,state)
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enddo
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enddo
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ij = nVV
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do i = nC+1, nO
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do j = i, nO
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ij = ij + 1
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mat_tmp = lambda * (ERI(a,b,i,j) + ERI(a,b,j,i)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
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* (1.d0 + Kronecker_delta(i, j)))
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W(ab,state) = W(ab,state) - mat_tmp * U(ij,state)
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enddo
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enddo
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enddo ! state
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enddo ! b
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enddo ! a
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! ---
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ij = nVV
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do i = nC+1, nO
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do j = i, nO
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ij = ij + 1
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do state = 1, n_states_diag
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W(ij,state) = 0.d0
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cd = 0
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do c = nO+1, nOrb-nR
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do d = c, nOrb-nR
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cd = cd + 1
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mat_tmp = lambda * (ERI(c,d,i,j) + ERI(c,d,j,i)) / dsqrt( (1.d0 + Kronecker_delta(c, d)) &
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* (1.d0 + Kronecker_delta(i, j)))
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W(ij,state) = W(ij,state) + mat_tmp * U(cd,state)
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enddo
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enddo
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kl = nVV
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do k = nC+1, nO
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do l = k, nO
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kl = kl + 1
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mat_tmp = - (e(i) + e(j) - eF) * Kronecker_delta(i, k) * Kronecker_delta(j, l) &
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+ lambda * (ERI(i,j,k,l) + ERI(i,j,l,k)) / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
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* (1.d0 + Kronecker_delta(k, l)))
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W(ij,state) = W(ij,state) - mat_tmp * U(kl,state)
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enddo
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enddo
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enddo ! state
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enddo ! j
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enddo ! i
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elseif((ispin .eq. 2) .or. (ispin .eq. 4)) then
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ab = 0
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do a = nO+1, nOrb-nR
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do b = a+1, nOrb-nR
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ab = ab + 1
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do state = 1, n_states_diag
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W(ab,state) = 0.d0
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cd = 0
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do c = nO+1, nOrb-nR
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do d = c+1, nOrb-nR
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cd = cd + 1
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mat_tmp = (e(a) + e(b) - eF) * Kronecker_delta(a, c) * Kronecker_delta(b, d) &
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+ lambda * (ERI(a,b,c,d) - ERI(a,b,d,c))
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W(ab,state) = W(ab,state) + mat_tmp * U(cd,state)
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enddo
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enddo
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ij = nVV
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do i = nC+1, nO
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do j = i+1, nO
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ij = ij + 1
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mat_tmp = lambda * (ERI(a,b,i,j) - ERI(a,b,j,i))
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W(ab,state) = W(ab,state) - mat_tmp * U(ij,state)
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enddo
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enddo
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enddo ! state
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enddo ! b
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enddo ! a
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! ---
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ij = nVV
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do i = nC+1, nO
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do j = i+1, nO
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ij = ij + 1
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do state = 1, n_states_diag
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W(ij,state) = 0.d0
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cd = 0
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do c = nO+1, nOrb-nR
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do d = c+1, nOrb-nR
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cd = cd + 1
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mat_tmp = lambda * (ERI(c,d,i,j) - ERI(c,d,j,i))
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W(ij,state) = W(ij,state) + mat_tmp * U(cd,state)
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enddo
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enddo
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kl = nVV
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do k = nC+1, nO
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do l = k+1, nO
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kl = kl + 1
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mat_tmp = - (e(i) + e(j) - eF) * Kronecker_delta(i, k) * Kronecker_delta(j, l) &
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+ lambda * (ERI(i,j,k,l) - ERI(i,j,l,k))
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W(ij,state) = W(ij,state) - mat_tmp * U(kl,state)
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enddo
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enddo
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enddo ! state
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enddo ! j
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enddo ! i
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elseif(ispin .eq. 3) then
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ab = 0
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do a = nO+1, nOrb-nR
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do b = nO+1, nOrb-nR
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ab = ab + 1
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do state = 1, n_states_diag
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W(ab,state) = 0.d0
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cd = 0
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do c = nO+1, nOrb-nR
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do d = nO+1, nOrb-nR
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cd = cd + 1
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mat_tmp = (e(a) + e(b) - eF) * Kronecker_delta(a, c) * Kronecker_delta(b, d) &
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+ lambda * ERI(a,b,c,d)
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W(ab,state) = W(ab,state) + mat_tmp * U(cd,state)
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enddo
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enddo
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ij = nVV
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do i = nC+1, nO
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do j = nC+1, nO
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ij = ij + 1
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mat_tmp = lambda * ERI(a,b,i,j)
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W(ab,state) = W(ab,state) - mat_tmp * U(ij,state)
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enddo
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enddo
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enddo ! state
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enddo ! b
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enddo ! a
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! ---
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ij = nVV
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do i = nC+1, nO
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do j = nC+1, nO
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ij = ij + 1
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do state = 1, n_states_diag
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W(ij,state) = 0.d0
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cd = 0
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do c = nO+1, nOrb-nR
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do d = nO+1, nOrb-nR
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cd = cd + 1
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mat_tmp = lambda * ERI(c,d,i,j)
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W(ij,state) = W(ij,state) + mat_tmp * U(cd,state)
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enddo
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enddo
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kl = nVV
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do k = nC+1, nO
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do l = nC+1, nO
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kl = kl + 1
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mat_tmp = - (e(i) + e(j) - eF) * Kronecker_delta(i, k) * Kronecker_delta(j, l) &
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+ lambda * ERI(i,j,k,l)
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W(ij,state) = W(ij,state) - mat_tmp * U(kl,state)
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enddo
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enddo
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enddo ! state
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enddo ! j
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enddo ! i
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else
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print*, ' ispin is not supported'
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print*, ' ispin = ', ispin
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stop
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endif
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! print*, ' debug ppLR_HR_calc:'
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! print*, ispin, nOO, nVV
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! allocate(M_ref(nOO+nVV,nOO+nVV))
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! allocate(Bpp_ref(nVV,nOO), Cpp_ref(nVV,nVV), Dpp_ref(nOO,nOO))
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! allocate(W_ref(nOO+nVV,n_states_diag))
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!
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! call ppLR_C(ispin, nOrb, nC, nO, nOrb-nO, nR, nVV, 1d0, e, ERI, Cpp_ref)
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! call ppLR_D(ispin, nOrb, nC, nO, nOrb-nO, nR, nOO, 1d0, e, ERI, Dpp_ref)
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! call ppLR_B(ispin, nOrb, nC, nO, nOrb-nO, nR, nOO, nVV, 1d0, ERI, Bpp_ref)
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! M_ref = 0.d0
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! M_ref( 1:nVV , 1:nVV) = + Cpp_ref(1:nVV,1:nVV)
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! M_ref(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - Dpp_ref(1:nOO,1:nOO)
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! M_ref( 1:nVV ,nVV+1:nOO+nVV) = - Bpp_ref(1:nVV,1:nOO)
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! M_ref(nVV+1:nOO+nVV, 1:nVV) = + transpose(Bpp_ref(1:nVV,1:nOO))
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!
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! call dgemm('N', 'N', nOO+nVV, n_states_diag, nOO+nVV, 1.d0, &
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! M_ref(1,1), size(M_ref, 1), U(1,1), size(U, 1), &
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! 0.d0, W_ref(1,1), size(W_ref, 1))
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!
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! diff_tot = 0.d0
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! do state = 1, n_states_diag
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! do ab = 1, nOO
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! diff_loc = dabs(W(ab,state) - W_ref(ab,state))
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! if(diff_loc .gt. 1d-12) then
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! print*, ' important diff on:', ab, state
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! print*, W(ab,state), W_ref(ab,state)
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! stop
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! endif
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! diff_tot = diff_tot + diff_loc
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! enddo
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! do ij = nVV+1, nVV+nOO
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! diff_loc = dabs(W(ij,state) - W_ref(ij,state))
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! if(diff_loc .gt. 1d-12) then
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! print*, ' important diff on:', ij, state
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! print*, W(ij,state), W_ref(ij,state)
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! stop
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! endif
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! diff_tot = diff_tot + diff_loc
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! enddo
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! enddo
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! print*, 'diff_tot = ', diff_tot
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!
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! deallocate(M_ref)
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! deallocate(Bpp_ref, Cpp_ref, Dpp_ref)
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! deallocate(W_ref)
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return
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end
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! ---
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subroutine ppLR_RPA_H_diag(ispin, nOrb, nC, nO, nR, nOO, nVV, lambda, e, eF, ERI, H_diag)
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implicit none
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integer, intent(in) :: ispin
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integer, intent(in) :: nOO, nVV, nOrb, nC, nO, nR
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double precision, intent(in) :: lambda, eF
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double precision, intent(in) :: e(nOrb)
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double precision, intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
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double precision, intent(out) :: H_diag(nOO+nVV)
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integer :: i, j, ij, k, l, kl
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integer :: a, b, c, d, ab, cd
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double precision :: diff_loc, diff_tot
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double precision, allocatable :: M_ref(:,:)
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double precision, allocatable :: Cpp_ref(:,:), Dpp_ref(:,:), Bpp_ref(:,:)
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double precision, external :: Kronecker_delta
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if(ispin .eq. 1) then
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ab = 0
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do a = nO+1, nOrb-nR
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do b = a, nOrb-nR
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ab = ab + 1
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cd = 0
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do c = nO+1, nOrb-nR
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do d = c, nOrb-nR
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cd = cd + 1
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if(a .ne. c) cycle
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if(b .ne. d) cycle
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H_diag(ab) = e(a) + e(b) - eF &
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+ lambda * (ERI(a,b,c,d) + ERI(a,b,d,c)) / dsqrt( (1.d0 + Kronecker_delta(a, b)) &
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* (1.d0 + Kronecker_delta(c, d)))
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enddo
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enddo
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enddo ! b
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enddo ! a
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ij = nVV
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do i = nC+1, nO
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do j = i, nO
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ij = ij + 1
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kl = 0
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do k = nC+1, nO
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do l = k, nO
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kl = kl + 1
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if(i .ne. k) cycle
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if(j .ne. l) cycle
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H_diag(ij) = e(i) + e(j) - eF &
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- lambda * (ERI(i,j,k,l) + ERI(i,j,l,k)) / dsqrt( (1.d0 + Kronecker_delta(i, j)) &
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* (1.d0 + Kronecker_delta(k, l)))
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enddo
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enddo
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enddo ! j
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enddo ! i
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elseif((ispin .eq. 2) .or. (ispin .eq. 4)) then
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ab = 0
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do a = nO+1, nOrb-nR
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do b = a+1, nOrb-nR
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ab = ab + 1
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cd = 0
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do c = nO+1, nOrb-nR
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do d = c+1, nOrb-nR
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cd = cd + 1
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if(a .ne. c) cycle
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if(b .ne. d) cycle
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H_diag(ab) = e(a) + e(b) - eF + lambda * (ERI(a,b,c,d) - ERI(a,b,d,c))
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enddo
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enddo
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enddo ! b
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enddo ! a
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ij = nVV
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do i = nC+1, nO
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do j = i+1, nO
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ij = ij + 1
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kl = 0
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do k = nC+1, nO
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do l = k+1, nO
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kl = kl + 1
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if(i .ne. k) cycle
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if(j .ne. l) cycle
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H_diag(ij) = e(i) + e(j) - eF - lambda * (ERI(i,j,k,l) - ERI(i,j,l,k))
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enddo
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enddo
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||
|
enddo ! j
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||
|
enddo ! i
|
||
|
|
||
|
elseif(ispin .eq. 3) then
|
||
|
|
||
|
ab = 0
|
||
|
do a = nO+1, nOrb-nR
|
||
|
do b = nO+1, nOrb-nR
|
||
|
ab = ab + 1
|
||
|
cd = 0
|
||
|
do c = nO+1, nOrb-nR
|
||
|
do d = nO+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)
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo ! b
|
||
|
enddo ! a
|
||
|
|
||
|
ij = nVV
|
||
|
do i = nC+1, nO
|
||
|
do j = nC+1, nO
|
||
|
ij = ij + 1
|
||
|
kl = 0
|
||
|
do k = nC+1, nO
|
||
|
do l = nC+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)
|
||
|
enddo
|
||
|
enddo
|
||
|
enddo ! j
|
||
|
enddo ! i
|
||
|
|
||
|
else
|
||
|
|
||
|
print*, ' ispin is not supported'
|
||
|
print*, ' ispin = ', ispin
|
||
|
stop
|
||
|
|
||
|
endif
|
||
|
|
||
|
|
||
|
! print*, ' debug ppLR_H_diag:'
|
||
|
! print*, ispin, nOO, nVV
|
||
|
! allocate(M_ref(nOO+nVV,nOO+nVV))
|
||
|
! allocate(Bpp_ref(nVV,nOO), Cpp_ref(nVV,nVV), Dpp_ref(nOO,nOO))
|
||
|
!
|
||
|
! call ppLR_C(ispin, nOrb, nC, nO, nOrb-nO, nR, nVV, 1d0, e, ERI, Cpp_ref)
|
||
|
! call ppLR_D(ispin, nOrb, nC, nO, nOrb-nO, nR, nOO, 1d0, e, ERI, Dpp_ref)
|
||
|
! call ppLR_B(ispin, nOrb, nC, nO, nOrb-nO, nR, nOO, nVV, 1d0, ERI, Bpp_ref)
|
||
|
! M_ref = 0.d0
|
||
|
! M_ref( 1:nVV , 1:nVV) = + Cpp_ref(1:nVV,1:nVV)
|
||
|
! M_ref(nVV+1:nVV+nOO,nVV+1:nVV+nOO) = - Dpp_ref(1:nOO,1:nOO)
|
||
|
! M_ref( 1:nVV ,nVV+1:nOO+nVV) = - Bpp_ref(1:nVV,1:nOO)
|
||
|
! M_ref(nVV+1:nOO+nVV, 1:nVV) = + transpose(Bpp_ref(1:nVV,1:nOO))
|
||
|
!
|
||
|
! diff_tot = 0.d0
|
||
|
! do ab = 1, nOO
|
||
|
! diff_loc = dabs(H_diag(ab) - M_ref(ab,ab))
|
||
|
! if(diff_loc .gt. 1d-12) then
|
||
|
! print*, ' important diff on:', ab
|
||
|
! print*, H_diag(ab), M_ref(ab,ab)
|
||
|
! stop
|
||
|
! endif
|
||
|
! diff_tot = diff_tot + diff_loc
|
||
|
! enddo
|
||
|
! do ij = nVV+1, nVV+nOO
|
||
|
! diff_loc = dabs(H_diag(ij) - M_ref(ij,ij))
|
||
|
! if(diff_loc .gt. 1d-12) then
|
||
|
! print*, ' important diff on:', ij
|
||
|
! print*, H_diag(ij), M_ref(ij,ij)
|
||
|
! stop
|
||
|
! endif
|
||
|
! diff_tot = diff_tot + diff_loc
|
||
|
! enddo
|
||
|
! print*, 'diff_tot = ', diff_tot
|
||
|
!
|
||
|
! deallocate(M_ref)
|
||
|
! deallocate(Bpp_ref, Cpp_ref, Dpp_ref)
|
||
|
|
||
|
return
|
||
|
end
|
||
|
|
||
|
! ---
|
||
|
|