mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:42:36 +01:00
59 lines
1.1 KiB
Fortran
59 lines
1.1 KiB
Fortran
! ---
|
|
|
|
program write_ao_2e_tc_integ
|
|
|
|
implicit none
|
|
|
|
PROVIDE j1e_type
|
|
PROVIDE j2e_type
|
|
|
|
print *, ' j1e_type = ', j1e_type
|
|
print *, ' j2e_type = ', j2e_type
|
|
|
|
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 io_tc_integ
|
|
|
|
print*, 'io_tc_integ = ', io_tc_integ
|
|
|
|
if(io_tc_integ .ne. "Write") then
|
|
print*, 'io_tc_integ != Write'
|
|
print*, io_tc_integ
|
|
stop
|
|
endif
|
|
|
|
PROVIDE ao_two_e_tc_tot
|
|
|
|
end
|
|
|
|
! ---
|
|
|