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Changed control-C to sig_usr2
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@ -35,16 +35,16 @@ Documentation
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
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`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
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Alpha Fock matrix in AO basis set
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Alpha Fock matrix in AO basis set
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L191>`_
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`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L194>`_
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Fock matrix on the MO basis
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Fock matrix on the MO basis
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L239>`_
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`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L242>`_
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Fock matrix in AO basis set
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Fock matrix in AO basis set
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
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Alpha Fock matrix in AO basis set
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Alpha Fock matrix in AO basis set
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
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`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L214>`_
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Fock matrix on the MO basis
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Fock matrix on the MO basis
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
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@ -77,10 +77,10 @@ Documentation
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K = Fb - Fa
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K = Fb - Fa
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.br
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.br
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L282>`_
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`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L285>`_
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Undocumented
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Undocumented
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L230>`_
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`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L233>`_
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Hartree-Fock energy
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Hartree-Fock energy
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
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`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
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@ -104,6 +104,11 @@ Documentation
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
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Diagonal Fock matrix in the MO basis
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Diagonal Fock matrix in the MO basis
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`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L57>`_
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diagonal element of the fock matrix calculated as the sum over all the interactions
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with all the electrons in the RHF determinant
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diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
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Diagonal Fock matrix in the MO basis
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Diagonal Fock matrix in the MO basis
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@ -21,15 +21,16 @@ subroutine trap_signals
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BEGIN_DOC
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BEGIN_DOC
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! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
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! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
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END_DOC
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END_DOC
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integer, external :: control_C
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integer, external :: catch_signal
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integer :: err, flag
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integer :: err, flag
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integer, parameter :: sigusr2 = 12
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flag = -1
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flag = -1
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err = signal (sigint, control_C, flag)
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err = signal (sigusr2, catch_signal, flag)
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PROVIDE abort_all
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PROVIDE abort_all
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PROVIDE abort_here
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PROVIDE abort_here
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end subroutine trap_signals
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end subroutine trap_signals
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integer function control_C(signum)
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integer function catch_signal(signum)
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implicit none
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implicit none
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integer, intent(in) :: signum
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integer, intent(in) :: signum
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BEGIN_DOC
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BEGIN_DOC
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@ -37,13 +38,13 @@ integer function control_C(signum)
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END_DOC
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END_DOC
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double precision, save :: last_time
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double precision, save :: last_time
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double precision :: this_time
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double precision :: this_time
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control_C = 0
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catch_signal = 0
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call wall_time(this_time)
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call wall_time(this_time)
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if (this_time - last_time < 1.d0) then
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if (this_time - last_time < 1.d0) then
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print *, 'Caught Ctrl-C'
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print *, 'Caught Signal ', signum
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abort_all = .True.
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abort_all = .True.
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endif
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endif
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last_time = this_time
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last_time = this_time
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abort_here = .True.
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abort_here = .True.
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end subroutine control_C
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end
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