diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 01875f10..b3f022ba 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -32,6 +32,7 @@ - Fixed bug with non-contiguous MOs in active space and deleter MOs - Complete network-free installation - Fixed bug in selection when computing full PT2 + - Updated version of f77-zmq *** User interface diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 9412b090..091423e4 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -389,8 +389,6 @@ def write_ezfio(res, filename): n_beta = res.num_beta for i in range(nucl_num): charge[i] -= nucl_charge_remove[i] - n_alpha -= nucl_charge_remove[i]/2 - n_beta -= nucl_charge_remove[i]/2 ezfio.set_nuclei_nucl_charge(charge) ezfio.set_electrons_elec_alpha_num(n_alpha) ezfio.set_electrons_elec_beta_num(n_beta) diff --git a/configure b/configure index 65146c22..273bdf7d 100755 --- a/configure +++ b/configure @@ -274,7 +274,7 @@ EOF execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz + tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" EOF diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 0e1ca913..90ee61f5 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1 +Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0 diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 6e715531..da77a527 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -70,8 +70,8 @@ subroutine run_cipsi do while ( & (N_det < N_det_max) .and. & - (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. & - (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. & + (sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. & + (sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. & (correlation_energy_ratio <= correlation_energy_ratio_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------' diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index 781fcda6..5fc9db0f 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -69,8 +69,8 @@ subroutine run_stochastic_cipsi do while ( & (N_det < N_det_max) .and. & - (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. & - (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. & + (sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. & + (sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. & (correlation_energy_ratio <= correlation_energy_ratio_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------'