mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
364 lines
12 KiB
Fortran
364 lines
12 KiB
Fortran
BEGIN_PROVIDER [double precision, corr_energy_2h2p_per_orb_ab, (mo_tot_num)]
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&BEGIN_PROVIDER [double precision, corr_energy_2h2p_per_orb_aa, (mo_tot_num)]
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&BEGIN_PROVIDER [double precision, corr_energy_2h2p_per_orb_bb, (mo_tot_num)]
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&BEGIN_PROVIDER [ double precision, total_corr_e_2h2p]
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use bitmasks
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implicit none
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: i,j,k,l
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integer :: i_hole,j_hole,k_part,l_part
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double precision :: get_mo_bielec_integral_schwartz,hij,delta_e,exc,contrib
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double precision :: diag_H_mat_elem
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integer :: i_ok,ispin
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! Alpha - Beta correlation energy
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total_corr_e_2h2p = 0.d0
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corr_energy_2h2p_per_orb_ab = 0.d0
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corr_energy_2h2p_per_orb_aa = 0.d0
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corr_energy_2h2p_per_orb_bb = 0.d0
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do i = 1, n_inact_orb ! beta
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i_hole = list_inact(i)
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do k = 1, n_virt_orb ! beta
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k_part = list_virt(k)
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do j = 1, n_inact_orb ! alpha
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j_hole = list_inact(j)
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do l = 1, n_virt_orb ! alpha
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l_part = list_virt(l)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = (ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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contrib = hij*hij/delta_e
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total_corr_e_2h2p += contrib
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corr_energy_2h2p_per_orb_ab(i_hole) += contrib
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corr_energy_2h2p_per_orb_ab(k_part) += contrib
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enddo
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enddo
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enddo
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enddo
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! alpha alpha correlation energy
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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do j = i+1, n_inact_orb
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j_hole = list_inact(j)
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do k = 1, n_virt_orb
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k_part = list_virt(k)
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do l = k+1,n_virt_orb
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l_part = list_virt(l)
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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exc = get_mo_bielec_integral_schwartz(i_hole,j_hole,l_part,k_part,mo_integrals_map)
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key_tmp = ref_bitmask
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ispin = 1
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = hij - exc
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_2h2p += contrib
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corr_energy_2h2p_per_orb_aa(i_hole) += contrib
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corr_energy_2h2p_per_orb_aa(k_part) += contrib
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enddo
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enddo
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enddo
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enddo
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! beta beta correlation energy
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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do j = i+1, n_inact_orb
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j_hole = list_inact(j)
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do k = 1, n_virt_orb
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k_part = list_virt(k)
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do l = k+1,n_virt_orb
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l_part = list_virt(l)
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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exc = get_mo_bielec_integral_schwartz(i_hole,j_hole,l_part,k_part,mo_integrals_map)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 2
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = hij - exc
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_2h2p += contrib
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corr_energy_2h2p_per_orb_bb(i_hole) += contrib
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corr_energy_2h2p_per_orb_bb(k_part) += contrib
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_ab, (mo_tot_num)]
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&BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_aa, (mo_tot_num)]
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&BEGIN_PROVIDER [double precision, corr_energy_2h1p_per_orb_bb, (mo_tot_num)]
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&BEGIN_PROVIDER [ double precision, total_corr_e_2h1p]
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use bitmasks
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implicit none
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: i,j,k,l
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integer :: i_hole,j_hole,k_part,l_part
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double precision :: get_mo_bielec_integral_schwartz,hij,delta_e,exc,contrib
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double precision :: diag_H_mat_elem
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integer :: i_ok,ispin
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! Alpha - Beta correlation energy
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total_corr_e_2h1p = 0.d0
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corr_energy_2h1p_per_orb_ab = 0.d0
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corr_energy_2h1p_per_orb_aa = 0.d0
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corr_energy_2h1p_per_orb_bb = 0.d0
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do j = 1, n_inact_orb
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j_hole = list_inact(j)
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do l = 1, n_virt_orb
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l_part = list_virt(l)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_2h1p += contrib
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corr_energy_2h1p_per_orb_ab(i_hole) += contrib
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corr_energy_2h1p_per_orb_ab(l_part) += contrib
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enddo
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enddo
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enddo
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enddo
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! Alpha Alpha spin correlation energy
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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do j = i+1, n_inact_orb
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j_hole = list_inact(j)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do l = 1,n_virt_orb
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l_part = list_virt(l)
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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exc = get_mo_bielec_integral_schwartz(i_hole,j_hole,l_part,k_part,mo_integrals_map)
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key_tmp = ref_bitmask
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ispin = 1
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = hij - exc
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_2h1p += contrib
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corr_energy_2h1p_per_orb_aa(i_hole) += contrib
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corr_energy_2h1p_per_orb_aa(l_part) += contrib
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enddo
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enddo
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enddo
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enddo
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! Beta Beta correlation energy
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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do j = i+1, n_inact_orb
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j_hole = list_inact(j)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do l = 1,n_virt_orb
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l_part = list_virt(l)
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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exc = get_mo_bielec_integral_schwartz(i_hole,j_hole,l_part,k_part,mo_integrals_map)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 2
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = hij - exc
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_2h1p += contrib
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corr_energy_2h1p_per_orb_bb(i_hole) += contrib
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corr_energy_2h1p_per_orb_aa(l_part) += contrib
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, corr_energy_1h2p_per_orb_ab, (mo_tot_num)]
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&BEGIN_PROVIDER [double precision, corr_energy_1h2p_per_orb_aa, (mo_tot_num)]
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&BEGIN_PROVIDER [double precision, corr_energy_1h2p_per_orb_bb, (mo_tot_num)]
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&BEGIN_PROVIDER [ double precision, total_corr_e_1h2p]
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use bitmasks
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implicit none
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: i,j,k,l
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integer :: i_hole,j_hole,k_part,l_part
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double precision :: get_mo_bielec_integral_schwartz,hij,delta_e,exc,contrib
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double precision :: diag_H_mat_elem
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integer :: i_ok,ispin
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! Alpha - Beta correlation energy
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total_corr_e_1h2p = 0.d0
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corr_energy_1h2p_per_orb_ab = 0.d0
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corr_energy_1h2p_per_orb_aa = 0.d0
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corr_energy_1h2p_per_orb_bb = 0.d0
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do i = 1, n_virt_orb
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i_hole = list_virt(i)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do j = 1, n_inact_orb
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j_hole = list_inact(j)
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do l = 1, n_virt_orb
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l_part = list_virt(l)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_1h2p += contrib
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corr_energy_1h2p_per_orb_ab(i_hole) += contrib
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corr_energy_1h2p_per_orb_ab(j_hole) += contrib
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enddo
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enddo
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enddo
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enddo
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! Alpha Alpha correlation energy
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do i = 1, n_virt_orb
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i_hole = list_virt(i)
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do j = 1, n_inact_orb
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j_hole = list_inact(j)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do l = i+1,n_virt_orb
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l_part = list_virt(l)
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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exc = get_mo_bielec_integral_schwartz(i_hole,j_hole,l_part,k_part,mo_integrals_map)
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key_tmp = ref_bitmask
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ispin = 1
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = hij - exc
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_1h2p += contrib
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corr_energy_1h2p_per_orb_aa(i_hole) += contrib
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corr_energy_1h2p_per_orb_ab(j_hole) += contrib
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enddo
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enddo
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enddo
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enddo
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! Beta Beta correlation energy
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do i = 1, n_virt_orb
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i_hole = list_virt(i)
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do j = 1, n_inact_orb
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j_hole = list_inact(j)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do l = i+1,n_virt_orb
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l_part = list_virt(l)
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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exc = get_mo_bielec_integral_schwartz(i_hole,j_hole,l_part,k_part,mo_integrals_map)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 2
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = hij - exc
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_1h2p += contrib
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corr_energy_1h2p_per_orb_bb(i_hole) += contrib
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corr_energy_1h2p_per_orb_ab(j_hole) += contrib
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, corr_energy_1h1p_spin_flip_per_orb, (mo_tot_num)]
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&BEGIN_PROVIDER [ double precision, total_corr_e_1h1p_spin_flip]
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use bitmasks
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implicit none
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integer(bit_kind) :: key_tmp(N_int,2)
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integer :: i,j,k,l
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integer :: i_hole,j_hole,k_part,l_part
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double precision :: get_mo_bielec_integral_schwartz,hij,delta_e,exc,contrib
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double precision :: diag_H_mat_elem
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integer :: i_ok,ispin
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! Alpha - Beta correlation energy
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total_corr_e_1h1p_spin_flip = 0.d0
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corr_energy_1h1p_spin_flip_per_orb = 0.d0
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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do k = 1, n_act_orb
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k_part = list_act(k)
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do j = 1, n_act_orb
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j_hole = list_act(j)
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do l = 1, n_virt_orb
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l_part = list_virt(l)
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key_tmp = ref_bitmask
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ispin = 2
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call do_mono_excitation(key_tmp,i_hole,k_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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ispin = 1
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call do_mono_excitation(key_tmp,j_hole,l_part,ispin,i_ok)
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if(i_ok .ne.1)cycle
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delta_e = -(ref_bitmask_energy - diag_H_mat_elem(key_tmp,N_int))
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hij = get_mo_bielec_integral_schwartz(i_hole,j_hole,k_part,l_part,mo_integrals_map)
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contrib = 0.5d0 * (delta_e - dsqrt(delta_e * delta_e + 4.d0 * hij*hij))
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total_corr_e_1h1p_spin_flip += contrib
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corr_energy_1h1p_spin_flip_per_orb(i_hole) += contrib
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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