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QuantumPackage/plugins/local/fci_tc_bi/pt2_tc.irp.f

45 lines
659 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
read_wf = .True.
touch read_wf
! 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
! ---