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corrected bugs in fock for MRPT

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This commit is contained in:
Emmanuel Giner 2016-09-08 15:48:52 +02:00
parent d5a76190ca
commit 9121d1a604
2 changed files with 24 additions and 15 deletions
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10
plugins/MRPT_Utils/fock_like_operators.irp.f
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@ -11,8 +11,6 @@
accu = 0.d0
i_inact_core_orb = list_core_inact(i)
do j = 1, n_core_inact_orb
! do j = 1, elec_alpha_num
! j_inact_core_orb = j
j_inact_core_orb = list_core_inact(j)
accu += 2.d0 * mo_bielec_integral_jj(i_inact_core_orb,j_inact_core_orb) &
- mo_bielec_integral_jj_exchange(i_inact_core_orb,j_inact_core_orb)
@ -84,8 +82,8 @@
accu_exchange(2) += 2.d0 * nb * exchange
enddo
enddo
fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb + accu_exchange(1)
fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb + accu_exchange(2)
fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb - accu_exchange(1)
fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb - accu_exchange(2)
enddo
enddo
END_PROVIDER
@ -131,8 +129,8 @@
accu_exchange(2) += 2.d0 * nb * exchange
enddo
enddo
fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb + accu_exchange(1)
fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb + accu_exchange(2)
fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb - accu_exchange(1)
fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb - accu_exchange(2)
enddo
enddo
END_PROVIDER

29
plugins/MRPT_Utils/mrpt_utils.irp.f
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@ -130,19 +130,30 @@
print*, '2h1p = ',accu
! 2h2p
delta_ij_tmp = 0.d0
call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
accu = 0.d0
!delta_ij_tmp = 0.d0
!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
!accu = 0.d0
!do i_state = 1, N_states
!do i = 1, N_det
! do j = 1, N_det
! accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
! delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
! enddo
!enddo
!second_order_pt_new_2h2p(i_state) = accu(i_state)
!enddo
!print*, '2h2p = ',accu
double precision :: contrib_2h2p(N_states)
call give_2h2p(contrib_2h2p)
do i_state = 1, N_states
do i = 1, N_det
do j = 1, N_det
accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
enddo
delta_ij(i,i,i_state) += contrib_2h2p(i_state)
enddo
second_order_pt_new_2h2p(i_state) = accu(i_state)
second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state)
enddo
print*, '2h2p = ',accu
print*, '2h2p = ',contrib_2h2p(1)
! total
accu = 0.d0