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qp2/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
2024-01-15 12:02:38 +01:00

77 lines
1.5 KiB
Fortran

! ---
program tc_natorb_bi_ortho
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
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
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
read_wf = .True.
touch read_wf
call print_energy_and_mos()
call save_tc_natorb()
call print_angles_tc()
!call minimize_tc_orb_angles()
end
! ---
subroutine save_tc_natorb()
implicit none
print*,'Saving the natorbs '
provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
mo_l_coef = natorb_tc_leigvec_ao
mo_r_coef = natorb_tc_reigvec_ao
touch mo_l_coef mo_r_coef
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
call save_ref_determinant_nstates_1()
call ezfio_set_determinants_read_wf(.False.)
end
! ---
subroutine save_ref_determinant_nstates_1()
use bitmasks
implicit none
double precision :: buffer(1,N_states)
buffer = 0.d0
buffer(1,1) = 1.d0
call save_wavefunction_general(1, 1, ref_bitmask, 1, buffer)
end