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https://github.com/LCPQ/quantum_package
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@ -120,10 +120,11 @@ let run slave exe ezfio_file =
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| Some (_,x) -> x^" "
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| None -> assert false
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in
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match (Sys.command (prefix^exe^ezfio_file)) with
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| 0 -> ()
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| i -> Printf.printf "Program exited with code %d.\n%!" i;
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;
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let exit_code =
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match (Sys.command (prefix^exe^ezfio_file)) with
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| 0 -> 0
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| i -> (Printf.printf "Program exited with code %d.\n%!" i; i)
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in
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TaskServer.stop ~port:port_number;
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Thread.join task_thread;
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@ -132,7 +133,8 @@ let run slave exe ezfio_file =
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let duration = Time.diff (Time.now()) time_start
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|> Core.Span.to_string in
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Printf.printf "Wall time : %s\n\n" duration
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Printf.printf "Wall time : %s\n\n" duration;
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exit exit_code
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let spec =
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let open Command.Spec in
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@ -5,7 +5,6 @@ program scf
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! output: hartree_fock.energy
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! optional: mo_basis.mo_coef
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END_DOC
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! call debug
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call create_guess
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call orthonormalize_mos
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call run
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@ -56,7 +55,7 @@ subroutine run
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! Choose SCF algorithm
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! call damping_SCF
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! call damping_SCF ! Deprecated routine
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call Roothaan_Hall_SCF
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end
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@ -309,16 +309,16 @@ def write_ezfio(res, filename):
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array_l_max_block.append(l_max_block)
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array_z_remove.append(z_remove)
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x = [[coef_n_zeta.split() for coef_n_zeta in l.split('\n')] \
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x = [[ filter(None,coef_n_zeta.split()) for coef_n_zeta in l.split('\n')] \
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for l in array_party[1:] ]
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x = []
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for l in array_party[1:]:
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y = []
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for coef_n_zeta in l.split('\n'):
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z = coef_n_zeta.split()
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if z : y.append(z)
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x.append(y)
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matrix.append(x)
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# x = []
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# for l in array_party[1:]:
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# y = []
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# for coef_n_zeta in l.split('\n'):
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# z = coef_n_zeta.split()
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# if z : y.append(z)
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# x.append(y)
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# matrix.append(x)
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return (matrix, array_l_max_block, array_z_remove)
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def get_local_stuff(matrix):
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@ -444,4 +444,12 @@ if __name__ == '__main__':
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print file_, 'recognized as', str(res_file).split('.')[-1].split()[0]
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write_ezfio(res_file, ezfio_file)
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os.system("qp_run save_ortho_mos "+ezfio_file)
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if os.system("qp_run save_ortho_mos "+ezfio_file) != 0:
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print """Warning: You need to run
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qp_run save_ortho_mos """+ezfio_file+"""
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to be sure your MOs will be orthogonal, which is not the case when
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the MOs are read from output files (not enough precision in output)."""
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