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quantum_package/src/MOs
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Anthony Scemama f9f3fac7ff Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
2014-04-03 11:19:41 +02:00
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Makefile Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
mos.ezfio_config Added MOs and bitmasks 2014-04-03 01:59:48 +02:00
mos.irp.f Added MOs and bitmasks 2014-04-03 01:59:48 +02:00
NEEDED_MODULES Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
README.rst Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES 2014-04-03 11:19:41 +02:00
utils.irp.f Added MOs and bitmasks 2014-04-03 01:59:48 +02:00

README.rst 

Modifying MOs
=============

When modifying MOs, the label of the current MOs should change accordingly by changing the mo_label. For example:

.. code-block::  fortran

  mo_coef = new_mo_coef
  mo_label = "MyNewLabel"
  TOUCH mo_coef mo_label