mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-02-10 10:44:11 +01:00
36 lines
980 B
Fortran
36 lines
980 B
Fortran
program tc_natorb_bi_ortho
|
|
implicit none
|
|
BEGIN_DOC
|
|
! TODO : Put the documentation of the program here
|
|
END_DOC
|
|
print *, 'Hello world'
|
|
my_grid_becke = .True.
|
|
my_n_pt_r_grid = 30
|
|
my_n_pt_a_grid = 50
|
|
read_wf = .True.
|
|
touch read_wf
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
call print_energy_and_mos
|
|
call save_tc_natorb
|
|
! 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
|
|
call ezfio_set_bi_ortho_mos_mo_l_coef(natorb_tc_leigvec_ao)
|
|
call ezfio_set_bi_ortho_mos_mo_r_coef(natorb_tc_reigvec_ao)
|
|
call save_ref_determinant_nstates_1
|
|
call ezfio_set_determinants_read_wf(.False.)
|
|
end
|
|
|
|
subroutine save_ref_determinant_nstates_1
|
|
implicit none
|
|
use bitmasks
|
|
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
|