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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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Conflicts:
	external/qp2-dependencies
This commit is contained in:
Anthony Scemama 2021-12-20 19:12:14 +01:00
commit c6261aa99f
6 changed files with 7 additions and 8 deletions
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1
RELEASE_NOTES.org
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@ -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

2
bin/qp_convert_output_to_ezfio
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@ -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)

2
configure vendored
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@ -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

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0

4
src/cipsi/cipsi.irp.f
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@ -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)') '--------------------------------------------------------------------------------'

4
src/cipsi/stochastic_cipsi.irp.f
View File

@ -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)') '--------------------------------------------------------------------------------'