Commit: 66dfc32adc89e6e8c5f48825093830b030b7f5c8 - MolDS (git)

Commit MetaInfo

• Revisión: 66dfc32adc89e6e8c5f48825093830b030b7f5c8 (tree)
• Tiempo: 2013-03-13 12:22:31
• Autor: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Create a new test for multiple molecules.

Cambiar Resumen

• modified: test/Test_Of_MolDS.rb
• add: test/h2o_h2o_cndo2.dat
• add: test/h2o_h2o_cndo2.in

Diferencia incremental

--- a/test/Test_Of_MolDS.rb
+++ b/test/Test_Of_MolDS.rb
@@ -999,6 +999,22 @@ ompNumThreads = "2"
 testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
 
 
+prefix = "h2o_h2o_cndo2"
+testerOmp = TesterOmp.new(prefix, <<"SECTION", <<"TITLE")
+---------------------------------------------------
+-----------  Test of multiple molecules  ----------
+---------------------------------------------------
+SECTION
+\t\t\t>>> H2O H2O <<<
+TITLE
+mklNumThreads = "1"
+ompNumThreads = "1"
+testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
+mklNumThreads = "2"
+ompNumThreads = "2"
+testerOmp.doesTestOmp(mklNumThreads,ompNumThreads)
+
+
 
 
 system("rm -rf temp.dat")

--- /dev/null
+++ b/test/h2o_h2o_cndo2.in
@@ -0,0 +1,25 @@
+THEORY
+   cndo/2
+THEORY_END
+
+SCF
+   max_iter 50
+   rms_density 0.000001
+   damping_thresh 1.0
+   damping_weight 0.0
+   diis_num_error_vect 5
+   diis_start_error 0.1
+   diis_end_error 0.00000002
+SCF_END
+
+GEOMETRY
+H          1.64465       -0.88681        0.00741
+O          1.31362       -0.00073        0.01277
+H          0.34972       -0.10959       -0.02343
+GEOMETRY_END
+
+GEOMETRY
+H         -2.11788       -0.49601       -0.01907
+O         -1.35257        0.08431        0.00182
+H         -1.72485        0.95835        0.02051
+GEOMETRY_END