60 lines
1.0 KiB
Fortran
60 lines
1.0 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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read_wf = .True.
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touch read_wf
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call print_energy_and_mos()
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call save_tc_natorb()
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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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call ezfio_set_bi_ortho_mos_mo_l_coef(natorb_tc_leigvec_ao)
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call ezfio_set_bi_ortho_mos_mo_r_coef(natorb_tc_reigvec_ao)
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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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