mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 12:03:52 +01:00
43 lines
623 B
Fortran
43 lines
623 B
Fortran
|
|
! ---
|
|
|
|
program tc_pt2_prog
|
|
|
|
implicit none
|
|
|
|
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
|
|
|
|
pruning = -1.d0
|
|
touch pruning
|
|
|
|
! pt2_relative_error = 0.01d0
|
|
! touch pt2_relative_error
|
|
call run_pt2_tc()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine run_pt2_tc()
|
|
|
|
implicit none
|
|
|
|
PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e
|
|
|
|
if(elec_alpha_num+elec_beta_num.ge.3) then
|
|
if(three_body_h_tc)then
|
|
call provide_all_three_ints_bi_ortho()
|
|
endif
|
|
endif
|
|
|
|
call tc_pt2()
|
|
|
|
end
|
|
|
|
! ---
|
|
|