78 lines
1.6 KiB
Fortran
78 lines
1.6 KiB
Fortran
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! ---
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program tc_natorb_bi_ortho
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'Hello world'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(tc_integ_type .eq. "numeric") then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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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_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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read_wf = .True.
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touch read_wf
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logical :: good_angles
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call print_energy_and_mos(good_angles)
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call save_tc_natorb()
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call print_angles_tc()
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!call minimize_tc_orb_angles()
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end
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! ---
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subroutine save_tc_natorb()
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implicit none
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print*,'Saving the natorbs '
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provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
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mo_l_coef = natorb_tc_leigvec_ao
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mo_r_coef = natorb_tc_reigvec_ao
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touch mo_l_coef mo_r_coef
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call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
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call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
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call save_ref_determinant_nstates_1()
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call ezfio_set_determinants_read_wf(.False.)
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end
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! ---
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subroutine save_ref_determinant_nstates_1()
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use bitmasks
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implicit none
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double precision :: buffer(1,N_states)
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buffer = 0.d0
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buffer(1,1) = 1.d0
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call save_wavefunction_general(1, 1, ref_bitmask, 1, buffer)
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end
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