mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 14:58:19 +02:00
18 lines
541 B
ReStructuredText
18 lines
541 B
ReStructuredText
.. _.pt2.:
|
|
|
|
.. program:: pt2
|
|
|
|
===
|
|
pt2
|
|
===
|
|
|
|
|
|
Second order perturbative correction to the wave function contained in the EZFIO directory.
|
|
|
|
This programs runs the stochastic PT2 correction on all "n_states" wave function stored in the EZFIO folder (see :option:`determinant n_states`).
|
|
|
|
The option for the PT2 correction are the "pt2_relative_error" which is the relative stochastic
|
|
|
|
error on the PT2 to reach before stopping the stochastic sampling. (see :option:`perturbation pt2_relative_error`)
|
|
|
|
File: :file:`fci/pt2.irp.f` |