quantum_package/plugins/MP2/H_apply.irp.f

use bitmasks
BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import *
from perturbation import perturbations

s = H_apply("mp2")
s.set_perturbation("Moller_plesset")
print s

s = H_apply("mp2_selection")
s.set_selection_pt2("Moller_Plesset")
print s
END_SHELL
CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00			`use bitmasks`
Python2 2018-05-02 19:52:23 +02:00			`BEGIN_SHELL [ /usr/bin/env python2 ]`
CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00			`from generate_h_apply import *`
			`from perturbation import perturbations`

Acceleration for single ref methods 2014-06-06 16:19:14 +02:00			`s = H_apply("mp2")`
CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00			`s.set_perturbation("Moller_plesset")`
			`print s`
Added MP2 wave function 2015-11-20 12:27:20 +01:00
			`s = H_apply("mp2_selection")`
Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00			`s.set_selection_pt2("Moller_Plesset")`
Added MP2 wave function 2015-11-20 12:27:20 +01:00			`print s`
CISD selection + MP2 clean 2014-05-27 17:30:44 +02:00			`END_SHELL`