diff --git a/src/Hartree_Fock/README.rst b/src/Hartree_Fock/README.rst index baaf6888..9fd7251e 100644 --- a/src/Hartree_Fock/README.rst +++ b/src/Hartree_Fock/README.rst @@ -35,16 +35,16 @@ Documentation `fock_matrix_alpha_ao `_ Alpha Fock matrix in AO basis set -`fock_matrix_alpha_mo `_ +`fock_matrix_alpha_mo `_ Fock matrix on the MO basis -`fock_matrix_ao `_ +`fock_matrix_ao `_ Fock matrix in AO basis set `fock_matrix_beta_ao `_ Alpha Fock matrix in AO basis set -`fock_matrix_beta_mo `_ +`fock_matrix_beta_mo `_ Fock matrix on the MO basis `fock_matrix_diag_mo `_ @@ -77,10 +77,10 @@ Documentation K = Fb - Fa .br -`fock_mo_to_ao `_ +`fock_mo_to_ao `_ Undocumented -`hf_energy `_ +`hf_energy `_ Hartree-Fock energy `hf_density_matrix_ao `_ @@ -104,6 +104,11 @@ Documentation `diagonal_fock_matrix_mo `_ Diagonal Fock matrix in the MO basis +`diagonal_fock_matrix_mo_sum `_ + 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 `_ Diagonal Fock matrix in the MO basis diff --git a/src/Utils/abort.irp.f b/src/Utils/abort.irp.f index 30f7bbfe..fb6cf5a0 100644 --- a/src/Utils/abort.irp.f +++ b/src/Utils/abort.irp.f @@ -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