mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:03:30 +01:00
54 lines
1.1 KiB
Fortran
54 lines
1.1 KiB
Fortran
program print_tc_energy
|
|
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
|
|
implicit none
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
|
|
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 write_int(6, my_n_pt_r_grid, 'radial external grid over')
|
|
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
|
|
|
|
if(tc_integ_type .eq. "numeric") then
|
|
my_extra_grid_becke = .True.
|
|
PROVIDE tc_grid2_a tc_grid2_r
|
|
my_n_pt_r_extra_grid = tc_grid2_r
|
|
my_n_pt_a_extra_grid = tc_grid2_a
|
|
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
|
|
|
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
|
|
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
|
|
endif
|
|
|
|
call main()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine main()
|
|
|
|
implicit none
|
|
|
|
PROVIDE j2e_type
|
|
PROVIDE j1e_type
|
|
PROVIDE env_type
|
|
|
|
print *, ' j2e_type = ', j2e_type
|
|
print *, ' j1e_type = ', j1e_type
|
|
print *, ' env_type = ', env_type
|
|
|
|
call write_tc_energy()
|
|
|
|
end
|
|
|