Merge pull request #1227 from edoapra/nmcoef2c-error

updates

Author: nwchemgit

QA/doqmtests.mpi

@@ -92,6 +92,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_siosi3
 let "myexit+=$?"
+./runtests.mpi.unix procs $np adft_he2+
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np adft_siosi3
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_cr2
@@ -192,6 +194,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np tddft_ac_co
 let "myexit+=$?"
+./runtests.mpi.unix procs $np h2o_bnl2007_tddft
+let "myexit+=$?"
 ./runtests.mpi.unix procs $np dft_xdm1
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np natom_iorb
@@ -765,6 +769,8 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np  rt_tddft_dplot
 let "myexit+=$?"
+./runtests.mpi.unix procs $np  metagga_li4h4_1_m05_0
+let "myexit+=$?"
 if [[ "$what" != "flaky" ]]; then
     echo
     echo  "the number of failed tests is" $myexit

QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.nw

@@ -1,14 +1,14 @@
 echo
 start metagga_dat
 geometry
- li     0.01002691    -0.94366842     1.43225550
- h     -1.37286946     0.02420936     0.52629308
- h     -0.02940706     3.13404608    -1.03053445
- h      1.37316029     0.05159532     0.52604548
- li     1.94807292    -1.21726078    -0.71290509
- li    -0.01236479     1.28755446     0.09274502
- li    -1.92253586    -1.25587660    -0.71259553
- h     -0.03460612     3.40646322    -0.30519899
+ li    1.41886094    -0.97519294    -0.00213685
+ h     0.52227920     0.01448403    -1.37641561
+ h    -0.99294465     3.13015382    -0.16071498
+ h     0.52812846     0.02093224     1.36933229
+ li   -0.72646082    -1.23567921     1.93800611
+ li    0.10745306     1.27247387    -0.00525518
+ li   -0.73084646    -1.24632666    -1.93625430
+ h    -0.26448317     3.39416572     0.20706284
 end
 charge +1
 
@@ -36,4 +36,4 @@ driver
 end
 
 task dft optimize
-task dft frequencies numerical
+task dft frequencies