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quantum_package/src/cis
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Emmanuel Giner 5cf9f81f4b more detailed documentation on the doc of the programs
2019-01-11 16:20:45 +01:00
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.gitignore Renaming in lowercase 2018-12-18 16:11:25 +01:00
20.cis.bats Error in tests 2019-01-07 00:50:25 +01:00
cis.irp.f more detailed documentation on the doc of the programs 2019-01-11 16:20:45 +01:00
EZFIO.cfg Added tests for CIS and CISD 2018-12-25 18:40:39 +01:00
h_apply.irp.f Removed uppercases in filenames 2018-12-18 16:52:15 +01:00
NEED Renaming in lowercase 2018-12-18 16:11:25 +01:00
README.rst README 2018-12-28 19:12:53 +01:00

README.rst 

===
cis
===

This module contains a CIS program, built by setting the following rules:

* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated singly excited determinants are included in the wave function (no perturbative
  selection)

These rules are set in the ``H_apply.irp.f`` file.