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Interaction with Dyall Hamiltonian for the third order

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This commit is contained in:
Emmanuel Giner 2016-09-15 21:21:41 +02:00
parent 8a94e0e972
commit c2e04c647c
1 changed files with 26 additions and 15 deletions
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41
plugins/MRPT_Utils/new_way_second_order_coef.irp.f
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@ -291,6 +291,7 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
double precision :: delta_e_ja(N_states)
double precision :: hja
double precision :: contrib_hij
double precision :: fock_operator_local(n_act_orb,n_act_orb,2)
accu_contrib = 0.d0
!matrix_1h2p = 0.d0
@ -393,6 +394,7 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
!!!!!!!!!!!!!!!!!!!!!!!!!!! determination of the connections between I and the other J determinants mono excited in the CAS
!!!!!!!!!!!!!!!!!!!!!!!!!!!! the determinants I and J must be connected by the following operator
!!!!!!!!!!!!!!!!!!!!!!!!!!!! <Jdet | a^{\dagger}_b a_{a} | Idet>
integer :: i_hole,i_part
do jdet = 1, idx(0)
if(idx(jdet).ne.idet)then
! print*, degree(jdet)
@ -400,14 +402,26 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
call get_mono_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int)
if (exc(0,1,1) == 1) then
! Mono alpha
index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,1)) !!! a_a
index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b}
index_orb_act_mono(idx(jdet),3) = 1
i_hole = list_act_reverse(exc(1,1,1)) !!! a_a
i_part = list_act_reverse(exc(1,2,1)) !!! a^{\dagger}_{b}
kspin = 1 !!! kspin
index_orb_act_mono(idx(jdet),1) = i_hole
index_orb_act_mono(idx(jdet),2) = i_part
index_orb_act_mono(idx(jdet),3) = kspin
call i_H_j_dyall(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),N_int,hij)
fock_operator_local(i_hole,i_part,kspin) = hij * phase ! phase less fock operator
fock_operator_local(i_part,i_hole,kspin) = hij * phase ! phase less fock operator
else
! Mono beta
index_orb_act_mono(idx(jdet),1) = list_act_reverse(exc(1,1,2)) !!! a_a
index_orb_act_mono(idx(jdet),2) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
index_orb_act_mono(idx(jdet),3) = 2
i_hole = list_act_reverse(exc(1,1,2)) !!! a_a
i_part = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
kspin = 2 !!! kspin
index_orb_act_mono(idx(jdet),1) = i_hole
index_orb_act_mono(idx(jdet),2) = i_part
index_orb_act_mono(idx(jdet),3) = kspin
call i_H_j_dyall(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),N_int,hij)
fock_operator_local(i_hole,i_part,kspin) = hij * phase ! phase less fock operator
fock_operator_local(i_part,i_hole,kspin) = hij * phase ! phase less fock operator
endif
else if(degree(jdet)==2)then
call get_double_excitation(psi_det(1,1,idet),psi_det(1,1,idx(jdet)),exc,phase,N_int)
@ -419,13 +433,6 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
index_orb_act_mono(idx(jdet),4) = list_act_reverse(exc(1,1,2)) !!! a_a
index_orb_act_mono(idx(jdet),5) = list_act_reverse(exc(1,2,2)) !!! a^{\dagger}_{b}
index_orb_act_mono(idx(jdet),6) = 2
! print*, '******************'
! call debug_det(psi_det(1,1,idet),N_int)
! call debug_det(psi_det(1,1,idx(jdet)),N_int)
! print*, 'h1,p1,s1 = ',index_orb_act_mono(idx(jdet),1),index_orb_act_mono(idx(jdet),2), index_orb_act_mono(idx(jdet),3)
! print*, 'h2,p2,s2 = ',index_orb_act_mono(idx(jdet),4),index_orb_act_mono(idx(jdet),5), index_orb_act_mono(idx(jdet),6)
! print*, '******************'
! pause
endif
else
index_orb_act_mono(idx(jdet),1) = -1
@ -481,9 +488,11 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp >
call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok)
if(i_ok .ne. 1)cycle
call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
call i_H_j(det_tmp_bis,det_tmp,N_int,hab)
! call i_H_j(det_tmp_bis,det_tmp,N_int,hab)
hab = fock_operator_local(aorb,borb,kspin) * phase
! < jdet | H | det_tmp_bis > = phase * (ir|cv)
! call i_H_j(det_tmp_bis,psi_det(1,1,idx(jdet)),N_int,hja)
call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)
@ -533,8 +542,10 @@ subroutine give_1h2p_contrib_sec_order(matrix_1h2p)
! | det_tmp_bis > = a^{\dagger}_{borb,kspin} a_{aorb,kspin} | det_tmp >
call do_mono_excitation(det_tmp_bis,list_act(aorb),list_act(borb),kspin,i_ok)
if(i_ok .ne. 1)cycle
call get_mono_excitation(det_tmp,det_tmp_bis,exc,phase,N_int)
! ! < det_tmp | H | det_tmp_bis > = F_{aorb,borb}
call i_H_j(det_tmp_bis,det_tmp,N_int,hab)
hab = fock_operator_local(aorb,borb,kspin) * phase
! call i_H_j(det_tmp_bis,det_tmp,N_int,hab)
! < jdet | H | det_tmp_bis > = phase * ( (ir|cv) - (iv|cr) )
! call i_H_j(det_tmp_bis,psi_det(1,1,idx(jdet)),N_int,hja)
call get_double_excitation(det_tmp_bis,psi_det(1,1,idx(jdet)),exc,phase,N_int)