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105 lines
3.9 KiB
Fortran
105 lines
3.9 KiB
Fortran
use bitmasks ! you need to include the bitmasks_module.f90 features
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BEGIN_PROVIDER [ double precision, e_tilde_00]
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implicit none
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double precision :: hmono,htwoe,hthree,htot
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call htilde_mu_mat_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
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e_tilde_00 = htot
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, e_pt2_tc_bi_orth]
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&BEGIN_PROVIDER [ double precision, e_pt2_tc_bi_orth_single]
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&BEGIN_PROVIDER [ double precision, e_pt2_tc_bi_orth_double]
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implicit none
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integer :: i,degree
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double precision :: hmono,htwoe,hthree,htilde_ij,coef_pt1,e_i0,delta_e
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e_pt2_tc_bi_orth = 0.d0
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e_pt2_tc_bi_orth_single = 0.d0
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e_pt2_tc_bi_orth_double = 0.d0
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree == 1 .or. degree == 2)then
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call htilde_mu_mat_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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delta_e = e_tilde_00 - e_i0
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coef_pt1 = htilde_ij / delta_e
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call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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e_pt2_tc_bi_orth += coef_pt1 * htilde_ij
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if(degree == 1)then
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e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
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else
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! print*,'coef_pt1, e_pt2',coef_pt1,coef_pt1 * htilde_ij
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e_pt2_tc_bi_orth_double += coef_pt1 * htilde_ij
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endif
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, e_tilde_bi_orth_00]
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implicit none
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double precision :: hmono,htwoe,hthree,htilde_ij
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call htilde_mu_mat_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
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e_tilde_bi_orth_00 += nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, e_corr_bi_orth ]
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&BEGIN_PROVIDER [ double precision, e_corr_bi_orth_proj ]
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&BEGIN_PROVIDER [ double precision, e_corr_single_bi_orth ]
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&BEGIN_PROVIDER [ double precision, e_corr_double_bi_orth ]
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implicit none
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integer :: i,degree
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double precision :: hmono,htwoe,hthree,htilde_ij
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e_corr_bi_orth = 0.d0
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e_corr_single_bi_orth = 0.d0
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e_corr_double_bi_orth = 0.d0
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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call htilde_mu_mat_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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if(degree == 1)then
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e_corr_single_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
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else if(degree == 2)then
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e_corr_double_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
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! print*,'coef_wf , e_cor',reigvec_tc_bi_orth(i,1)/reigvec_tc_bi_orth(1,1), reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
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endif
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enddo
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e_corr_bi_orth_proj = e_corr_single_bi_orth + e_corr_double_bi_orth
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e_corr_bi_orth = eigval_right_tc_bi_orth(1) - e_tilde_bi_orth_00
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, e_tc_left_right ]
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implicit none
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integer :: i,j
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double precision :: hmono,htwoe,hthree,htilde_ij,accu
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e_tc_left_right = 0.d0
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accu = 0.d0
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do i = 1, N_det
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accu += reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(i,1)
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do j = 1, N_det
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call htilde_mu_mat_bi_ortho(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
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e_tc_left_right += htilde_ij * reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(j,1)
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enddo
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enddo
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e_tc_left_right *= 1.d0/accu
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e_tc_left_right += nuclear_repulsion
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, coef_pt1_bi_ortho, (N_det)]
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implicit none
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integer :: i,degree
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double precision :: hmono,htwoe,hthree,htilde_ij,coef_pt1,e_i0,delta_e
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do i = 1, N_det
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call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
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if(degree==0)then
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coef_pt1_bi_ortho(i) = 1.d0
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else
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call htilde_mu_mat_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
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call htilde_mu_mat_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
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delta_e = e_tilde_00 - e_i0
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coef_pt1 = htilde_ij / delta_e
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coef_pt1_bi_ortho(i)= coef_pt1
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endif
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enddo
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END_PROVIDER
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