Merge pull request #266 from berquist/orca-h5cube

Volume: cube files that follow h5cube spec with DSET_IDS field

Author: berquist

.pre-commit-config.yaml

@@ -27,6 +27,7 @@ repos:
               ^Gaussian|
               ^io|
               ^Jaguar|
+              ^method|
               ^Molcas|
               ^Molpro|
               ^MOPAC|

method/volume/NH3.mo4a.cube

@@ -0,0 +1,37 @@
+Cube data generated by ORCA
+Molecular orbital 4 of operator 0
+   -4   -8.455950   -8.005440   -7.127636
+    5    4.263665    0.000000    0.000000
+    5    0.000000    4.192262    0.000000
+    5    0.000000    0.000000    3.679694
+    7    7.000000    0.000000   -0.000000   -0.127636
+    1    1.000000    1.598711   -0.758169    0.591141
+    1    1.000000   -0.142762    1.763609    0.591141
+    1    1.000000   -1.455950   -1.005440    0.591141
+    1    4
+  -2.97850E-10  -2.56949E-08  -1.36977E-07  -4.45816E-08  -8.89163E-10
+  -1.94451E-08  -1.63498E-06  -9.50466E-06  -3.18427E-06  -6.26082E-08
+  -3.15565E-08  -2.38335E-06  -1.91202E-05  -6.91571E-06  -1.30499E-07
+  -3.88106E-09  -3.16637E-07  -2.01672E-06  -6.93961E-07  -1.33482E-08
+  -3.99732E-11  -3.45532E-09  -1.83067E-08  -5.96326E-09  -1.18946E-10
+  -1.97791E-08  -1.62502E-06  -1.01745E-05  -3.48057E-06  -6.76924E-08
+   1.53256E-06   2.20252E-04  -7.23097E-04  -3.88741E-04  -5.46055E-06
+   2.03696E-05   2.43135E-03  -1.67013E-03  -1.75728E-03  -1.68583E-05
+   5.40547E-07   8.28229E-05  -2.95393E-04  -1.68178E-04  -2.45401E-06
+  -8.31526E-09  -7.04485E-07  -3.99061E-06  -1.32690E-06  -2.61031E-08
+  -2.85194E-08  -1.47243E-06  -2.68110E-05  -1.07311E-05  -1.91789E-07
+   3.33214E-05   3.94162E-03  -1.62553E-03  -2.55849E-03  -2.24589E-05
+   2.80589E-04   3.78416E-02  -2.53124E-01  -1.74606E-02  -1.05949E-04
+   1.17982E-05   1.44313E-03  -2.17482E-03  -1.30472E-03  -1.41775E-05
+  -4.15066E-08  -3.42068E-06  -2.12496E-05  -7.24966E-06  -1.41109E-07
+  -1.41033E-08  -1.14767E-06  -7.39537E-06  -2.54973E-06  -4.94017E-08
+   1.24016E-06   1.81273E-04  -6.09982E-04  -3.33547E-04  -4.73937E-06
+   1.66670E-05   2.00321E-03  -1.84734E-03  -1.55256E-03  -1.55707E-05
+   4.82766E-07   7.21690E-05  -2.32507E-04  -1.37129E-04  -1.98094E-06
+  -5.80364E-09  -4.89616E-07  -2.81065E-06  -9.38551E-07  -1.84139E-08
+  -2.07153E-10  -1.80072E-08  -9.55589E-08  -3.11020E-08  -6.20536E-10
+  -1.69087E-08  -1.42898E-06  -8.16775E-06  -2.72266E-06  -5.36746E-08
+  -3.49220E-08  -2.77381E-06  -1.92923E-05  -6.77018E-06  -1.29822E-07
+  -3.28707E-09  -2.70733E-07  -1.67439E-06  -5.71642E-07  -1.10554E-08
+  -2.17211E-11  -1.87759E-09  -9.93692E-09  -3.23885E-09  -6.46340E-11
+