70 lines
1.4 KiB
Fortran
70 lines
1.4 KiB
Fortran
! ---
|
|
|
|
program tc_som
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
print *, ' starting ...'
|
|
print *, ' do not forget to do tc-scf first'
|
|
|
|
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
|
|
|
|
PROVIDE mu_erf
|
|
print *, ' mu = ', mu_erf
|
|
PROVIDE j1b_type
|
|
print *, ' j1b_type = ', j1b_type
|
|
print *, j1b_pen
|
|
|
|
read_wf = .true.
|
|
touch read_wf
|
|
|
|
call main()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine main()
|
|
|
|
implicit none
|
|
integer :: i, i_HF, degree
|
|
double precision :: hmono_1, htwoe_1, hthree_1, htot_1
|
|
double precision :: hmono_2, htwoe_2, hthree_2, htot_2
|
|
double precision :: U_SOM
|
|
|
|
PROVIDE N_int N_det
|
|
|
|
do i = 1, N_det
|
|
call get_excitation_degree(HF_bitmask, psi_det(1,1,i), degree, N_int)
|
|
if(degree == 0) then
|
|
i_HF = i
|
|
exit
|
|
endif
|
|
enddo
|
|
print *, ' HF determinants:', i_HF
|
|
print *, ' N_det :', N_det
|
|
|
|
U_SOM = 0.d0
|
|
do i = 1, N_det
|
|
if(i == i_HF) cycle
|
|
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i_HF), psi_det(1,1,i), N_int, hmono_1, htwoe_1, hthree_1, htot_1)
|
|
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,i_HF), N_int, hmono_2, htwoe_2, hthree_2, htot_2)
|
|
U_SOM += htot_1 * htot_2
|
|
enddo
|
|
U_SOM = 0.5d0 * U_SOM
|
|
print *, ' U_SOM = ', U_SOM
|
|
|
|
return
|
|
end subroutine main
|
|
|
|
! ---
|
|
|