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qp2/plugins/local/tc_scf/print_tcscf_energy.irp.f
2024-01-15 12:02:38 +01:00

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
! ---