Merge pull request #10 from felipeZ/devel

Devel
SCM-NV · Oct 17, 2016 · 6afc5df · 6afc5df
2 parents 9cd4344 + cf8725b
commit 6afc5df
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Showing 11 changed files with 477 additions and 526 deletions.
diff --git a/docs/source/conf.py b/docs/source/conf.py
diff --git a/jupyterNotebooks/coupling_workflow.ipynb b/jupyterNotebooks/coupling_workflow.ipynb
@@ -86,8 +86,9 @@
   }
  ],
  "metadata": {
+  "anaconda-cloud": {},
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "Python [default]",
    "language": "python",
    "name": "python3"
   },

diff --git a/nac/integrals/__init__.py b/nac/integrals/__init__.py
@@ -1,10 +1,15 @@
 from .electronTransfer import photoExcitationRate
+from .fourierTransform import (calculate_fourier_trasform_cartesian,
+                               fun_density_real, real_to_reciprocal_space,
+                               transform_to_spherical)
 from .multipoleIntegrals import (calcMtxMultipoleP, general_multipole_matrix)
 from .nonAdiabaticCoupling import calculateCoupling3Points
 from .overlapIntegral import calcMtxOverlapP
 from .spherical_Cartesian_cgf import calc_transf_matrix
 
 
 __all__ = ['calc_transf_matrix', 'calcMtxMultipoleP', 'calcMtxOverlapP',
-           'calculateCoupling3Points', 'general_multipole_matrix',
-           'photoExcitationRate']
+           'calculateCoupling3Points', 'calculate_fourier_trasform_cartesian',
+           'fun_density_real', 'general_multipole_matrix',
+           'photoExcitationRate', 'real_to_reciprocal_space',
+           'transform_to_spherical']