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Merge pull request #1237 from raimis/fix_pk

Fix vector index error in psi::PKMgrDisk::batch_sizing
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dgasmith committed Sep 30, 2018
2 parents 37c6abf + 5668cce commit f05c9eda3f2b76fd171df1cd1108aa280ab2565c
Showing with 3 additions and 4 deletions.
  1. +2 −3 appveyor.yml
  2. +1 −1 psi4/src/psi4/libfock/PKmanagers.cc
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@@ -74,12 +74,11 @@ test_script:
#
# Failling tests:
# ci-property
# cubeprop
# sapt-dft1 sapt1 tu5-sapt
# pywrap-db1
#
- ctest --build-config %CONFIGURATION%
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property|cubeprop|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|mp2-module|scf5|psimrcc-sp1|pywrap-all|pywrap-cbs1|ci-property|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
--label-regex quick
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS%
@@ -88,7 +87,7 @@ after_test:
# Run failling tests, but their results are ignored
# TODO fix the tests
- ctest --build-config %CONFIGURATION%
--tests-regex "^(ci-property|cubeprop|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
--tests-regex "^(ci-property|pywrap-db1|sapt-dft1|sapt1|tu5-sapt)$"
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS% & exit 0
- python %INSTALL_FOLDER%\bin\psi4 --test & exit 0
@@ -596,7 +596,7 @@ void PKMgrDisk::batch_sizing() {
for (int p = 0; p <= nbf(); ++p) {
for (int q = 0; q <= p; ++q) {
pq = INDEX2(p, q);
if (batch_pq_max_[nb] == pq) {
if (nb < batch_pq_max_.size() && batch_pq_max_[nb] == pq) {
ind_for_pq_[pq] = std::make_pair(p, q);
++nb;
}

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