mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 18:43:51 +01:00
117 lines
3.4 KiB
Fortran
117 lines
3.4 KiB
Fortran
|
|
! ---
|
|
|
|
program print_tc_bi_ortho
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
print *, 'Hello world'
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
|
|
! if(three_body_h_tc)then
|
|
! call provide_all_three_ints_bi_ortho
|
|
! endif
|
|
! call routine
|
|
call write_l_r_wf
|
|
|
|
end
|
|
|
|
subroutine write_l_r_wf
|
|
implicit none
|
|
character*(128) :: output
|
|
integer :: i_unit_output,getUnitAndOpen
|
|
output=trim(ezfio_filename)//'.tc_wf'
|
|
i_unit_output = getUnitAndOpen(output,'w')
|
|
integer :: i
|
|
print*,'Writing the left-right wf'
|
|
do i = 1, N_det
|
|
write(i_unit_output,*)i, psi_l_coef_sorted_bi_ortho_left(i)/psi_l_coef_sorted_bi_ortho_left(1) &
|
|
, psi_r_coef_sorted_bi_ortho_right(i)/psi_r_coef_sorted_bi_ortho_right(1)
|
|
enddo
|
|
|
|
|
|
end
|
|
|
|
subroutine routine
|
|
implicit none
|
|
integer :: i,degree
|
|
integer :: exc(0:2,2,2),h1,p1,s1,h2,p2,s2
|
|
double precision :: hmono,htwoe,hthree,htilde_ij,coef_pt1,e_i0,delta_e,e_pt2
|
|
double precision :: contrib_pt,e_corr,coef,contrib,phase
|
|
double precision :: accu_positive,accu_positive_pt, accu_positive_core,accu_positive_core_pt
|
|
e_pt2 = 0.d0
|
|
accu_positive = 0.D0
|
|
accu_positive_pt = 0.D0
|
|
accu_positive_core = 0.d0
|
|
accu_positive_core_pt = 0.d0
|
|
|
|
do i = 1, N_det
|
|
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
|
if(degree == 1 .or. degree == 2)then
|
|
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
|
|
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
|
|
delta_e = e_tilde_00 - e_i0
|
|
coef_pt1 = htilde_ij / delta_e
|
|
|
|
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
|
contrib_pt = coef_pt1 * htilde_ij
|
|
e_pt2 += contrib_pt
|
|
|
|
coef = psi_r_coef_bi_ortho(i,1)/psi_r_coef_bi_ortho(1,1)
|
|
contrib = coef * htilde_ij
|
|
e_corr += contrib
|
|
call get_excitation(HF_bitmask,psi_det(1,1,i),exc,degree,phase,N_int)
|
|
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
print*,'*********'
|
|
if(degree==1)then
|
|
print*,'s1',s1
|
|
print*,'h1,p1 = ',h1,p1
|
|
else if(degree ==2)then
|
|
print*,'s1',s1
|
|
print*,'h1,p1 = ',h1,p1
|
|
print*,'s2',s2
|
|
print*,'h2,p2 = ',h2,p2
|
|
endif
|
|
print*,'coef_pt1 = ',coef_pt1
|
|
print*,'coef = ',coef
|
|
print*,'contrib_pt ',contrib_pt
|
|
print*,'contrib = ',contrib
|
|
if(contrib.gt.0.d0)then
|
|
accu_positive += contrib
|
|
if(h1==1.or.h2==1)then
|
|
accu_positive_core += contrib
|
|
endif
|
|
if(dabs(contrib).gt.1.d-5)then
|
|
print*,'Found a positive contribution to correlation energy !!'
|
|
endif
|
|
endif
|
|
if(contrib_pt.gt.0.d0)then
|
|
accu_positive_pt += contrib_pt
|
|
if(h2==1.or.h1==1)then
|
|
accu_positive_core_pt += contrib_pt
|
|
endif
|
|
endif
|
|
endif
|
|
enddo
|
|
print*,''
|
|
print*,''
|
|
print*,'Total correlation energy = ',e_corr
|
|
print*,'Total correlation energy PT = ',e_pt2
|
|
print*,'Positive contribution to ecorr = ',accu_positive
|
|
print*,'Positive contribution to ecorr PT = ',accu_positive_pt
|
|
print*,'Pure core contribution = ',accu_positive_core
|
|
print*,'Pure core contribution PT = ',accu_positive_core_pt
|
|
end
|