mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
56 lines
1.0 KiB
Fortran
56 lines
1.0 KiB
Fortran
program print_tcscf_energy
|
|
|
|
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
|
|
|
|
call main()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine main()
|
|
|
|
implicit none
|
|
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
|
|
|
|
PROVIDE j2e_type mu_erf
|
|
PROVIDE j1e_type j1e_coef j1e_expo
|
|
PROVIDE env_type env_coef env_expo
|
|
|
|
print*, ' j2e_type = ', j2e_type
|
|
print*, ' j1e_type = ', j1e_type
|
|
print*, ' env_type = ', env_type
|
|
|
|
print*, ' mu_erf = ', mu_erf
|
|
|
|
etc_tot = TC_HF_energy
|
|
etc_1e = TC_HF_one_e_energy
|
|
etc_2e = TC_HF_two_e_energy
|
|
etc_3e = 0.d0
|
|
if(three_body_h_tc) then
|
|
!etc_3e = diag_three_elem_hf
|
|
etc_3e = tcscf_energy_3e_naive
|
|
endif
|
|
|
|
print *, " E_TC = ", etc_tot
|
|
print *, " E_1e = ", etc_1e
|
|
print *, " E_2e = ", etc_2e
|
|
print *, " E_3e = ", etc_3e
|
|
|
|
return
|
|
end subroutine main
|
|
|
|
! ---
|
|
|