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QuantumPackage/plugins/local/tc_int/write_tc_int.irp.f

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Fortran
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2024-06-26 11:15:30 +02:00
! ---
program write_tc_int
implicit none
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_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
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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
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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')
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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')
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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
call provide_int2_grad1_u12_ao()
call ezfio_set_tc_keywords_io_tc_integ('Read')
end
! ---