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Merge pull request #1219 from raimis/fix_civect

Fix undefine variable in psi::CIvect::dcalc2
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jturney committed Sep 7, 2018
2 parents 0e586a6 + c950060 commit 59fd0a4f65039ce4f7421067bd5d5e534d10ac11
Showing with 5 additions and 5 deletions.
  1. +4 −4 appveyor.yml
  2. +1 −1 psi4/src/psi4/detci/civect.cc
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@@ -77,12 +77,12 @@ test_script:
# fsapt2 fsapt-terms sapt-dft1 sapt1 sapt8 tu5-sapt
# json-v11-energy
# molden1 molden2
# mp2-module mpn-bh psi4numpy-dfmp2
# psi4numpy-dfmp2
# python-3-index-transforms
# pywrap-alias pywrap-cbs1 pywrap-db1
# pywrap-alias pywrap-db1
#
- ctest --build-config %CONFIGURATION%
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|psimrcc-sp1|pywrap-all|casscf-semi|casscf-fzc-sp|casscf-sa-sp|casscf-sp|ci-multi|ci-property|cubeprop|dfcasscf-fzc-sp|dfcasscf-sa-sp|dfcasscf-sp|dfrasscf-sp|fsapt2|fsapt-terms|molden1|molden2|mp2-module|mpn-bh|pywrap-alias|pywrap-cbs1|pywrap-db1|rasscf-sp|sapt-dft1|sapt1|sapt8|dfep2-1|dfep2-2|tu5-sapt|cc-module|psi4numpy-dfmp2|python-3-index-transforms|json-v11-energy)$"
--exclude-regex "^(cbs-delta-energy|cbs-xtpl-gradient|dfmp2-ecp|fnocc2|psimrcc-sp1|pywrap-all|casscf-semi|casscf-fzc-sp|casscf-sa-sp|casscf-sp|ci-multi|ci-property|cubeprop|dfcasscf-fzc-sp|dfcasscf-sa-sp|dfcasscf-sp|dfrasscf-sp|fsapt2|fsapt-terms|molden1|molden2|pywrap-alias|pywrap-db1|rasscf-sp|sapt-dft1|sapt1|sapt8|dfep2-1|dfep2-2|tu5-sapt|cc-module|psi4numpy-dfmp2|python-3-index-transforms|json-v11-energy)$"
--label-regex quick
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS%
@@ -91,7 +91,7 @@ after_test:
# Run failling tests, but their results are ignored
# TODO fix the tests
- ctest --build-config %CONFIGURATION%
--tests-regex "^(casscf-fzc-sp|casscf-sa-sp|casscf-semi|casscf-sp|ci-multi|ci-property|cubeprop|fcasscf-fzc-sp|dfcasscf-sa-sp|dfcasscf-sp|dfrasscf-sp|fsapt2|fsapt-terms|molden1|molden2|mp2-module|mpn-bh|pywrap-alias|pywrap-cbs1|pywrap-db1|rasscf-sp|sapt-dft1|sapt1|sapt8|dfep2-1|dfep2-2|tu5-sapt|cc-module|psi4numpy-dfmp2|python-3-index-transforms|json-v11-energy)$"
--tests-regex "^(casscf-fzc-sp|casscf-sa-sp|casscf-semi|casscf-sp|ci-multi|ci-property|cubeprop|fcasscf-fzc-sp|dfcasscf-sa-sp|dfcasscf-sp|dfrasscf-sp|fsapt2|fsapt-terms|molden1|molden2|pywrap-alias|pywrap-db1|rasscf-sp|sapt-dft1|sapt1|sapt8|dfep2-1|dfep2-2|tu5-sapt|cc-module|psi4numpy-dfmp2|python-3-index-transforms|json-v11-energy)$"
--output-on-failure
--parallel %NUMBER_OF_PROCESSORS% & exit 0
- python %INSTALL_FOLDER%\bin\psi4 --test & exit 0
@@ -2201,7 +2201,7 @@ void CIvect::dcalc(int nr, int L, double **alpha, double *lambda, double *norm_a
double CIvect::dcalc2(int rootnum, double lambda, CIvect &Hd, int precon, struct stringwr **alplist,
struct stringwr **betlist) {
int buf, errcod, i;
double tval, norm = 0.0;
double tval = 0.0, norm = 0.0;
for (buf = 0; buf < buf_per_vect_; buf++) {
read(rootnum, buf);

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