added additional tests for response functionality, and

some existing reference outputs had to be updated and accuracy / convergence
improved in the inputs in order to obtain less numerical noise
in some of the tested data. This includes the dmo_tddft_cd_velocity
test because the rotatory strengths are now extracted by nwparse.pl

QA/doafewqmtests.mpi

@@ -48,5 +48,7 @@ endif
 #--- response tests
 ./runtests.mpi.unix procs $np h2o-response
 ./runtests.mpi.unix procs $np h2o2-response
+./runtests.mpi.unix procs $np h2o2-response-uhf
+./runtests.mpi.unix procs $np h2o2-response-uhf-damping
 ./runtests.mpi.unix procs $np h2o2-prop-notrans
 #

QA/doqmtests

@@ -135,6 +135,13 @@ echo "qmmm frequency  test  may  fail"
 #
 #--- cdspectrum tests
 ./runtests.mpi.unix procs $np dmo_tddft_cd
+./runtests.mpi.unix procs $np dmo_tddft_cd_velocity
+#
+#--- response tests
+./runtests.mpi.unix procs $np h2o-response
+./runtests.mpi.unix procs $np h2o2-response
+./runtests.mpi.unix procs $np h2o2-response-uhf
+./runtests.mpi.unix procs $np h2o2-response-uhf-damping
 #
 #--- spherical atom symmetry test
 ./runtests.mpi.unix procs $np ptatom

QA/doqmtests.mpi

@@ -232,6 +232,9 @@ echo "qmmm frequency  test  may  fail"
 #
 #--- response tests
 ./runtests.mpi.unix procs $np h2o-response
+./runtests.mpi.unix procs $np h2o2-response
+./runtests.mpi.unix procs $np h2o2-response-uhf
+./runtests.mpi.unix procs $np h2o2-response-uhf-damping
 #
 #--- other tests
 ./runtests.mpi.unix procs $np mep-test

QA/tests/dmo_tddft_cd_velocity/dmo_tddft_cd_velocity.nw

@@ -31,7 +31,9 @@ end
 
 set int:cando_txs f
 dft
-  convergence energy 1d-8 nolevelshifting
+ tolerances tight
+ grid fine
+  convergence energy 1d-10 nolevelshifting
   xc b3lyp
   iterations 100
   direct
@@ -45,5 +47,6 @@ tddft
   nroots 1
   cdspectrum
   velocity
+  thresh 1e-6
 end
 task tddft energy

QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw

@@ -0,0 +1,72 @@
+echo
+
+title "h2o2"
+
+memory 128 mb
+#memory global 73 mb stack 20 mb heap 5 mb
+
+start h2o2
+
+geometry units bohr nocenter
+symmetry c1
+#
+ O     0.00000000     0.00000000     1.41178038  
+ O     0.12488360     0.00000000    -1.40614001  
+ H    -1.06625676    -1.50151179     1.65190485 
+ H    -0.91573670     1.50151179    -1.74142163 
+end
+
+basis spherical
+ * library 6-31G**
+end
+
+scf
+ direct
+end
+
+charge 0
+
+dft
+ odft
+ mult 1
+ direct
+ xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
+ cam 0.33 cam_alpha 0.19 cam_beta 0.46
+ tolerances tight
+ grid fine
+ convergence energy 1e-10 
+#XC slater vwn_5
+# XC pbe0
+# XC hfexch
+# XC becke88 lyp 
+end
+
+property
+ aoresponse  1  0.077318
+ damping 0.1
+ convergence 1e-7
+ bdtensor
+ # orbeta
+ gprime
+ giao
+end
+
+set cphf:acc 1.0d-10
+set cphf:maxsub 30
+
+task dft property
+
+tddft
+  rpa
+  singlet
+  notriplet
+  nroots 10
+  cdspectrum
+  thresh 1e-6
+  giao
+  # velocity
+end
+
+# task tddft energy
+
+

QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw

@@ -0,0 +1,72 @@
+echo
+
+title "h2o2"
+
+memory 128 mb
+#memory global 73 mb stack 20 mb heap 5 mb
+
+start h2o2
+
+geometry units bohr nocenter
+symmetry c1
+#
+ O     0.00000000     0.00000000     1.41178038  
+ O     0.12488360     0.00000000    -1.40614001  
+ H    -1.06625676    -1.50151179     1.65190485 
+ H    -0.91573670     1.50151179    -1.74142163 
+end
+
+basis spherical
+ * library 6-31G**
+end
+
+scf
+ direct
+end
+
+charge 0
+
+dft
+ odft
+ mult 1
+ direct
+ xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
+ cam 0.33 cam_alpha 0.19 cam_beta 0.46
+ tolerances tight
+ grid fine
+ convergence energy 1e-10 
+#XC slater vwn_5
+# XC pbe0
+# XC hfexch
+# XC becke88 lyp 
+end
+
+property
+ aoresponse  1  0.077318
+ #damping 0.0037
+ convergence 1e-7
+ bdtensor
+ # orbeta
+ gprime
+ giao
+end
+
+set cphf:acc 1.0d-10
+set cphf:maxsub 30
+
+task dft property
+
+tddft
+  rpa
+  singlet
+  notriplet
+  nroots 10
+  cdspectrum
+  thresh 1e-6
+  giao
+  # velocity
+end
+
+# task tddft energy
+
+

QA/tests/h2o2-response/h2o2-response.nw

@@ -31,6 +31,8 @@ dft
  xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
  cam 0.33 cam_alpha 0.19 cam_beta 0.46
  tolerances tight
+ grid fine
+ convergence energy 1e-10 
 #XC slater vwn_5
 # XC pbe0
 # XC hfexch
@@ -39,8 +41,8 @@ end
 
 property
  aoresponse  1  0.077318
- # damping 0.07
- convergence 1e-5
+ #damping 0.0037
+ convergence 1e-7
  bdtensor
  # orbeta
  gprime
@@ -48,17 +50,30 @@ property
 end
 
 set cphf:acc 1.0d-10
-set cphf:maxsub 60
+set cphf:maxsub 30
 
 task dft property
 
+property
+ aoresponse  1  0.077318
+ damping 0.1
+ convergence 1e-7
+ bdtensor
+ # orbeta
+ gprime
+ giao
+end
+
+task dft property
+
+
 tddft
   rpa
   singlet
   notriplet
   nroots 10
   cdspectrum
-  thresh 1e-5
+  thresh 1e-6
   giao
   # velocity
 end