LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-04-15 21:19:40 +02:00
Code Issues Releases Wiki Activity

Changed control-C to sig_usr2

Browse Source
This commit is contained in:
Anthony Scemama 2014-07-14 17:10:50 +02:00
parent c9929fb92d
commit 849c57e6d9
2 changed files with 17 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
src/Hartree_Fock/README.rst
View File

@ -35,16 +35,16 @@ Documentation
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
Alpha Fock matrix in AO basis set
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L191>`_
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L194>`_
Fock matrix on the MO basis
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L239>`_
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L242>`_
Fock matrix in AO basis set
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
Alpha Fock matrix in AO basis set
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L214>`_
Fock matrix on the MO basis
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
@ -77,10 +77,10 @@ Documentation
K = Fb - Fa
.br
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L282>`_
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L285>`_
Undocumented
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L230>`_
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L233>`_
Hartree-Fock energy
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
@ -104,6 +104,11 @@ Documentation
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
Diagonal Fock matrix in the MO basis
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L57>`_
diagonal element of the fock matrix calculated as the sum over all the interactions
with all the electrons in the RHF determinant
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
Diagonal Fock matrix in the MO basis

13
src/Utils/abort.irp.f
View File

@ -21,15 +21,16 @@ subroutine trap_signals
BEGIN_DOC
! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
END_DOC
integer, external :: control_C
integer, external :: catch_signal
integer :: err, flag
integer, parameter :: sigusr2 = 12
flag = -1
err = signal (sigint, control_C, flag)
err = signal (sigusr2, catch_signal, flag)
PROVIDE abort_all
PROVIDE abort_here
end subroutine trap_signals
integer function control_C(signum)
integer function catch_signal(signum)
implicit none
integer, intent(in) :: signum
BEGIN_DOC
@ -37,13 +38,13 @@ integer function control_C(signum)
END_DOC
double precision, save :: last_time
double precision :: this_time
control_C = 0
catch_signal = 0
call wall_time(this_time)
if (this_time - last_time < 1.d0) then
print *, 'Caught Ctrl-C'
print *, 'Caught Signal ', signum
abort_all = .True.
endif
last_time = this_time
abort_here = .True.
end subroutine control_C
end