mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 18:43:51 +01:00
71 lines
1.5 KiB
Fortran
71 lines
1.5 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.
|
||
|
|
my_n_pt_r_grid = 30
|
||
|
|
my_n_pt_a_grid = 50
|
||
|
|
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
||
|
|
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
||
|
|
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(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(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
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|