Merge pull request #996 from edoapra/hotfix/release-7-2-0

updates from master

.github/workflows/github_actions.yml

@@ -253,7 +253,7 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-11
+            fc: gfortran-12
             cc: gcc
             use_libxc: 1
             xcode_version: 15.3
@@ -309,16 +309,16 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "tce"
-            fc: gfortran-11
-            cc: gcc-11
+            fc: gfortran-12
+            cc: gcc-12
             xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-11
-            cc: gcc-11
+            fc: gfortran-12
+            cc: gcc-12
             xcode_version: 15.4
           - os: macos-latest
             experimental: true

QA/doafewqmtests.mpi

@@ -57,6 +57,8 @@ fi
 #
 #--- localization tests
 ./runtests.mpi.unix procs $np localize-ibo-aa
+./runtests.mpi.unix procs $np localize-ibo-allyl
+./runtests.mpi.unix procs $np localize-pm-allyl
 #
 #--- relativity tests
 ./runtests.mpi.unix procs $np x2c-h2se

QA/doqmtests.mpi

@@ -344,6 +344,10 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np localize-ibo-aa
 let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-ibo-allyl
+let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-pm-allyl
+let "myexit+=$?"
 #
 #--- range-separated functionals tests
 ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit
@@ -595,6 +599,10 @@ if [[ ! -z "${BUILD_ELPA}" ]]; then
 ./runtests.mpi.unix procs $np siosi3_elpa
 let "myexit+=$?"
 fi
+./runtests.mpi.unix procs $np dft_formaldehyde_mom
+let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_boron_imom
+let "myexit+=$?"
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo

QA/tests/dft_boron_imom/dft_boron_imom.nw

@@ -0,0 +1,38 @@
+echo
+start
+# 2 2P (2px -> 3py) state of boron
+# https://dx.doi.org/10.1021/acs.jctc.0c00502
+
+geometry 
+ symmetry c2v
+ B 0.       0.        0.
+end
+
+BASIS "ao basis" spherical
+* library aug-cc-pvtz
+END
+
+dft
+ xc hfexch
+ mult 2
+  vectors input atomic output boron_ground.mos
+end
+task dft 
+
+dft
+ imom
+ mult 2
+ xc hfexch
+ vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
+ convergence lshift 0.  density 1d-9
+end
+
+task dft 
+
+
+dft
+ vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
+ max_ovl
+end
+
+task dft