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https://github.com/pfloos/quack
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optimized ppBSE kernels for Davidson: ispin = 2 + ERI access improv
This commit is contained in:
Abdallah Ammar
parent
0deffa8638
commit
ee2fa09dda
@ -293,6 +293,7 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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allocate(Om_tmp(nS))
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a0 = nOrb - nR - nO
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eta2 = eta * eta
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do m = 1, nS
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Om_tmp(m) = Om(m) / (Om(m) * Om(m) + eta2)
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@ -305,8 +306,7 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, i, j, ij, m, state, &
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!$OMP tmp_e, tmp_ab, chi, mat_tmp) &
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!$OMP SHARED(nC, nO, nOrb, nR, nS, n_states_diag, nVV, &
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!$OMP nOO, a0, eF, lambda, e, Om_tmp, rho, ERI, U, &
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!$OMP H_mat)
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!$OMP nOO, a0, eF, lambda, e, Om_tmp, rho, ERI, H_mat)
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!$OMP DO SCHEDULE(GUIDED)
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do a = nO+1, nOrb-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO
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@ -335,7 +335,7 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(c,d,a,b) + ERI(d,c,a,b))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(d,c,b,a) + ERI(d,c,a,b))
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if((a .eq. c) .and. (b .eq. d)) then
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mat_tmp = mat_tmp + tmp_e
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endif
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@ -359,7 +359,7 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(i,j,a,b) + ERI(j,i,a,b))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(j,i,b,a) + ERI(j,i,a,b))
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H_mat(ab,ij) = -mat_tmp
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enddo ! j
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@ -416,7 +416,7 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(a,b,i,j) + ERI(a,b,j,i))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(b,a,j,i) + ERI(b,a,i,j))
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H_mat(ij,ab) = mat_tmp
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enddo ! b
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@ -437,7 +437,7 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(i,j,k,l) + ERI(i,j,l,k))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(l,k,j,i) + ERI(l,k,i,j))
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if((i .eq. k) .and. (j .eq. l)) then
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mat_tmp = mat_tmp - tmp_e
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@ -458,6 +458,154 @@ subroutine ppLR_GW_HR_calc_oneshot(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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deallocate(Om_tmp)
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! ---
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elseif(ispin .eq. 2) then
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! ---
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allocate(Om_tmp(nS))
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a0 = nOrb - nR - nO - 1
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eta2 = eta * eta
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do m = 1, nS
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Om_tmp(m) = Om(m) / (Om(m) * Om(m) + eta2)
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enddo
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allocate(H_mat(nVV,nOO+nVV))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, i, j, ij, m, state, &
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!$OMP tmp_e, tmp_ab, chi, mat_tmp) &
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!$OMP SHARED(nC, nO, nOrb, nR, nS, n_states_diag, nVV, &
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!$OMP nOO, a0, eF, lambda, e, Om_tmp, rho, ERI, H_mat)
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!$OMP DO SCHEDULE(GUIDED)
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do a = nO+1, nOrb-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
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do b = a+1, nOrb-nR
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ab = aa + b
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tmp_e = e(a) + e(b) - eF
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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(d,c,b,a) - ERI(d,c,a,b))
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chi = 0.d0
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do m = 1, nS
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chi = chi - Om_tmp(m) * (rho(m,a,c) * rho(m,b,d) - rho(m,a,d) * rho(m,b,c))
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enddo
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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if((a .eq. c) .and. (b .eq. d)) then
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mat_tmp = mat_tmp + tmp_e
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endif
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H_mat(ab,cd) = mat_tmp
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enddo ! d
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enddo ! c
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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(j,i,b,a) - ERI(j,i,a,b))
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chi = 0.d0
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do m = 1, nS
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chi = chi - Om_tmp(m) * (rho(m,i,a) * rho(m,j,b) - rho(m,i,b) * rho(m,a,j))
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end do
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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H_mat(ab,ij) = -mat_tmp
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enddo ! j
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enddo ! i
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enddo ! b
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enddo ! a
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm("N", "N", nVV, n_states_diag, nOO+nVV, 1.d0, &
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H_mat(1,1), size(H_mat, 1), U(1,1), size(U, 1), &
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0.d0, W(1,1), size(W, 1))
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deallocate(H_mat)
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! ---
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i0 = nO - nC - 1
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allocate(H_mat(nOO,nOO+nVV))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, ii, ij, a, b, ab, k, l, kl, m, state, &
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!$OMP tmp_e, tmp_ij, chi, mat_tmp) &
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!$OMP SHARED(nC, nO, nOrb, nR, nS, nVV, i0, &
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!$OMP eF, lambda, e, Om_tmp, rho, ERI, U, H_mat)
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!$OMP DO SCHEDULE(GUIDED)
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do i = nC+1, nO
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ii = i0 * (i - nC - 1) - (i - nC - 1) * (i - nC) / 2 - nC - 1
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do j = i+1, nO
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ij = ii + j
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tmp_e = e(i) + e(j) - eF
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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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mat_tmp = lambda * (ERI(b,a,j,i) - ERI(b,a,i,j))
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chi = 0.d0
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do m = 1, nS
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chi = chi - Om_tmp(m) * (rho(m,i,a) * rho(m,j,b) - rho(m,i,b) * rho(m,a,j))
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enddo
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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H_mat(ij,ab) = mat_tmp
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enddo ! b
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enddo ! a
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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 = lambda * (ERI(l,k,j,i) - ERI(l,k,i,j))
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chi = 0.d0
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do m = 1, nS
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chi = chi - Om_tmp(m) * (rho(m,i,k) * rho(m,j,l) - rho(m,i,l) * rho(m,j,k))
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enddo
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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if((i .eq. k) .and. (j .eq. l)) then
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mat_tmp = mat_tmp - tmp_e
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endif
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H_mat(ij,kl) = -mat_tmp
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enddo ! l
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enddo ! k
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enddo ! j
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enddo ! i
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm("N", "N", nOO, n_states_diag, nOO+nVV, 1.d0, &
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H_mat(1,1), size(H_mat, 1), U(1,1), size(U, 1), &
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0.d0, W(nVV+1,1), size(W, 1))
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deallocate(H_mat)
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deallocate(Om_tmp)
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else
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print*, ' Error in ppLR_GW_HR_calc_oneshot'
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@ -555,7 +703,7 @@ subroutine ppLR_GW_HR_calc_batches(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(c,d,a,b) + ERI(d,c,a,b))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(d,c,b,a) + ERI(d,c,a,b))
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if((a .eq. c) .and. (b .eq. d)) then
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mat_tmp = mat_tmp + tmp_e
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endif
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@ -579,7 +727,7 @@ subroutine ppLR_GW_HR_calc_batches(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(i,j,a,b) + ERI(j,i,a,b))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(j,i,b,a) + ERI(j,i,a,b))
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H_mat(ij,bb) = -mat_tmp
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enddo ! j
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@ -636,7 +784,7 @@ subroutine ppLR_GW_HR_calc_batches(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(a,b,i,j) + ERI(a,b,j,i))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(b,a,j,i) + ERI(b,a,i,j))
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H_mat(ij,ab) = mat_tmp
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enddo ! b
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@ -657,7 +805,7 @@ subroutine ppLR_GW_HR_calc_batches(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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mat_tmp = 0.7071067811865475d0 * mat_tmp
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endif
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(i,j,k,l) + ERI(i,j,l,k))
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mat_tmp = mat_tmp * (4.d0 * chi + ERI(l,k,j,i) + ERI(l,k,i,j))
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if((i .eq. k) .and. (j .eq. l)) then
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mat_tmp = mat_tmp - tmp_e
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@ -678,117 +826,161 @@ subroutine ppLR_GW_HR_calc_batches(ispin, nOrb, nC, nO, nR, nOO, nVV, nS, lambda
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deallocate(Om_tmp)
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! ---
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elseif(ispin .eq. 2) then
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call omp_set_max_active_levels(1)
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allocate(Om_tmp(nS))
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a0 = nOrb - nR - nO - 1
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eta2 = eta * eta
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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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chi = 0.d0
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do m = 1, nS
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eps = Om(m)**2 + eta2
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chi = chi - rho(m,a,c) * rho(m,b,d) * Om(m) / eps &
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+ rho(m,a,d) * rho(m,b,c) * Om(m) / eps
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enddo
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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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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chi = 0.d0
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do m = 1, nS
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eps = Om(m)**2 + eta2
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chi = chi - rho(m,i,a) * rho(m,j,b) * Om(m) / eps &
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+ rho(m,i,b) * rho(m,a,j) * Om(m) / eps
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end do
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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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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do m = 1, nS
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Om_tmp(m) = Om(m) / (Om(m) * Om(m) + eta2)
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enddo
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! ---
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ij = nVV
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(a, b, aa, ab, c, d, cd, i, j, ij, m, state, &
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!$OMP bb, tmp_e, tmp_ab, chi, mat_tmp, H_mat) &
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!$OMP SHARED(nC, nO, nOrb, nR, nS, n_states_diag, nVV, &
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!$OMP nOO, a0, eF, lambda, e, Om_tmp, rho, ERI, U, W)
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allocate(H_mat(nOO+nVV,a0))
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!$OMP DO SCHEDULE(GUIDED)
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do a = nO+1, nOrb-nR
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aa = a0 * (a - nO - 1) - (a - nO - 1) * (a - nO) / 2 - nO - 1
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do b = a+1, nOrb-nR
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ab = aa + b
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bb = b - a
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tmp_e = e(a) + e(b) - eF
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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(d,c,b,a) - ERI(d,c,a,b))
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chi = 0.d0
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do m = 1, nS
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chi = chi - Om_tmp(m) * (rho(m,a,c) * rho(m,b,d) - rho(m,a,d) * rho(m,b,c))
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enddo
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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if((a .eq. c) .and. (b .eq. d)) then
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mat_tmp = mat_tmp + tmp_e
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endif
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H_mat(cd,bb) = mat_tmp
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enddo ! d
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enddo ! c
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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(j,i,b,a) - ERI(j,i,a,b))
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chi = 0.d0
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do m = 1, nS
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chi = chi - Om_tmp(m) * (rho(m,i,a) * rho(m,j,b) - rho(m,i,b) * rho(m,a,j))
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end do
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mat_tmp = mat_tmp + 4.d0 * lambda * chi
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H_mat(ij,bb) = -mat_tmp
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enddo ! j
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enddo ! i
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enddo ! b
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call dgemm("T", "N", nOrb-nR-a, n_states_diag, nOO+nVV, 1.d0, &
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H_mat(1,1), size(H_mat, 1), U(1,1), size(U, 1), &
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0.d0, W(aa+a+1,1), size(W, 1))
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enddo ! a
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!$OMP END DO
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deallocate(H_mat)
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!$OMP END PARALLEL
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! ---
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i0 = nO - nC - 1
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allocate(H_mat(nOO,nOO+nVV))
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||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, ii, ij, a, b, ab, k, l, kl, m, state, &
|
||||
!$OMP tmp_e, tmp_ij, chi, mat_tmp) &
|
||||
!$OMP SHARED(nC, nO, nOrb, nR, nS, nVV, i0, &
|
||||
!$OMP eF, lambda, e, Om_tmp, rho, ERI, U, H_mat)
|
||||
!$OMP DO SCHEDULE(GUIDED)
|
||||
do i = nC+1, nO
|
||||
ii = i0 * (i - nC - 1) - (i - nC - 1) * (i - nC) / 2 - nC - 1
|
||||
do j = i+1, nO
|
||||
ij = ij + 1
|
||||
ij = ii + j
|
||||
|
||||
do state = 1, n_states_diag
|
||||
tmp_e = e(i) + e(j) - eF
|
||||
|
||||
W(ij,state) = 0.d0
|
||||
ab = 0
|
||||
do a = nO+1, nOrb-nR
|
||||
do b = a+1, nOrb-nR
|
||||
ab = ab + 1
|
||||
|
||||
ab = 0
|
||||
do a = nO+1, nOrb-nR
|
||||
do b = a+1, nOrb-nR
|
||||
ab = ab + 1
|
||||
mat_tmp = lambda * (ERI(b,a,j,i) - ERI(b,a,i,j))
|
||||
|
||||
mat_tmp = lambda * (ERI(a,b,i,j) - ERI(a,b,j,i))
|
||||
|
||||
chi = 0.d0
|
||||
do m = 1, nS
|
||||
eps = Om(m)**2 + eta2
|
||||
chi = chi - rho(m,i,a) * rho(m,j,b) * Om(m) / eps &
|
||||
+ rho(m,i,b) * rho(m,a,j) * Om(m) / eps
|
||||
end do
|
||||
mat_tmp = mat_tmp + 4.d0 * lambda * chi
|
||||
|
||||
W(ij,state) = W(ij,state) + mat_tmp * U(ab,state)
|
||||
chi = 0.d0
|
||||
do m = 1, nS
|
||||
chi = chi - Om_tmp(m) * (rho(m,i,a) * rho(m,j,b) - rho(m,i,b) * rho(m,a,j))
|
||||
enddo
|
||||
enddo
|
||||
mat_tmp = mat_tmp + 4.d0 * lambda * chi
|
||||
|
||||
kl = nVV
|
||||
do k = nC+1, nO
|
||||
do l = k+1, nO
|
||||
kl = kl + 1
|
||||
H_mat(ij,ab) = mat_tmp
|
||||
enddo ! b
|
||||
enddo ! a
|
||||
|
||||
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))
|
||||
kl = nVV
|
||||
do k = nC+1, nO
|
||||
do l = k+1, nO
|
||||
kl = kl + 1
|
||||
|
||||
chi = 0.d0
|
||||
do m = 1, nS
|
||||
eps = Om(m)**2 + eta2
|
||||
chi = chi - rho(m,i,k) * rho(m,j,l) * Om(m) / eps &
|
||||
+ rho(m,i,l) * rho(m,j,k) * Om(m) / eps
|
||||
enddo
|
||||
mat_tmp = mat_tmp + 4.d0 * lambda * chi
|
||||
mat_tmp = lambda * (ERI(l,k,j,i) - ERI(l,k,i,j))
|
||||
|
||||
W(ij,state) = W(ij,state) - mat_tmp * U(kl,state)
|
||||
chi = 0.d0
|
||||
do m = 1, nS
|
||||
chi = chi - Om_tmp(m) * (rho(m,i,k) * rho(m,j,l) - rho(m,i,l) * rho(m,j,k))
|
||||
enddo
|
||||
enddo
|
||||
mat_tmp = mat_tmp + 4.d0 * lambda * chi
|
||||
|
||||
enddo ! state
|
||||
if((i .eq. k) .and. (j .eq. l)) then
|
||||
mat_tmp = mat_tmp - tmp_e
|
||||
endif
|
||||
|
||||
H_mat(ij,kl) = -mat_tmp
|
||||
enddo ! l
|
||||
enddo ! k
|
||||
enddo ! j
|
||||
enddo ! i
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm("N", "N", nOO, n_states_diag, nOO+nVV, 1.d0, &
|
||||
H_mat(1,1), size(H_mat, 1), U(1,1), size(U, 1), &
|
||||
0.d0, W(nVV+1,1), size(W, 1))
|
||||
deallocate(H_mat)
|
||||
|
||||
deallocate(Om_tmp)
|
||||
|
||||
! ---
|
||||
|
||||
else
|
||||
|
||||
|
||||
@ -158,6 +158,7 @@ subroutine ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, lambda, e, eF,
|
||||
! print*, ab, H_diag(ab)
|
||||
!enddo
|
||||
|
||||
! TODO: improve guess
|
||||
! initialize guess
|
||||
R = 0.d0
|
||||
do k = 1, n_states
|
||||
|
||||
Loading…
Reference in New Issue
Block a user