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https://github.com/LCPQ/quantum_package
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Added ezfio_defaults in data
This commit is contained in:
parent
61771af83a
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34
data/ezfio_defaults
Normal file
34
data/ezfio_defaults
Normal file
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@ -0,0 +1,34 @@
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bielec_integrals
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read_ao_integrals False
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read_mo_integrals False
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write_ao_integrals False
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write_mo_integrals False
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threshold_ao 1.e-12
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threshold_mo 1.e-12
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direct False
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cis_dressed
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n_state_cis 10
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n_core_cis 0
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n_act_cis mo_basis_mo_tot_num
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mp2_dressing False
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standard_doubles True
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en_2_2 False
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determinants
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n_states 1
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n_det_max_jacobi 5000
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threshold_generators 1.0
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threshold_selectors 1.0
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read_wf False
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full_ci
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n_det_max_fci 1000000
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pt2_max 1.e-4
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do_pt2_end True
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hartree_fock
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n_it_scf_max 200
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thresh_scf 1.e-10
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141
scripts/ezfio_with_default.py
Executable file
141
scripts/ezfio_with_default.py
Executable file
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@ -0,0 +1,141 @@
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#!/usr/bin/env python
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__author__ = "Anthony Scemama"
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__date__ = "Tue Jul 29 12:20:00 CEST 2014"
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"""
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Creates the provider of a variable that has to be
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fetched from the EZFIO file.
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"""
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import sys
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import os
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class EZFIO_Provider(object):
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data = """BEGIN_PROVIDER [ %(type)s, %(name)s ]
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implicit none
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BEGIN_DOC
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! %(doc)s
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
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if (has) then
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call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
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else
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%(default)s
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endif
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%(write)s
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END_PROVIDER
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"""
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write_correspondance = {
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"integer" : "write_int",
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"logical" : "write_bool",
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"double precision" : "write_double" }
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def __init__(self):
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self.values = "type doc default name ezfio_dir ezfio_name write output".split()
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for v in self.values:
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exec "self.%s = None"%(v) in locals()
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def __repr__(self):
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self.get_default()
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self.set_write()
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for v in self.values:
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exec "test = self.%s is None"%(v) in locals()
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if test:
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print >>sys.stderr, "Error : %s is not set in ezfio_with_default.py"%(v)
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for v in self.values:
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exec "x = str(self.%s)"%(v) in locals()
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print >>sys.stderr, "%s : %s"%(v, x)
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sys.exit(1)
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return self.data%self.__dict__
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def set_write(self):
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self.write = ""
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if self.type in self.write_correspondance:
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write = self.write_correspondance[self.type]
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output = self.output
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name = self.name
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self.write = """
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call write_time(%(output)s)
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call %(write)s(%(output)s, %(name)s, &
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'%(name)s')
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"""%locals()
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def set_type(self,t):
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self.type = t.lower()
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def set_doc(self,t):
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self.doc = t.replace('\n', '\n! ')
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def set_name(self,t):
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self.name = t
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def set_ezfio_dir(self,t):
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self.ezfio_dir = t.lower()
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def set_ezfio_name(self,t):
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self.ezfio_name = t.lower()
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def set_output(self,t):
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self.output = t
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def set_default(self,t):
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self.default = t
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def get_default(self):
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filename = '/'.join( [os.environ['QPACKAGE_ROOT'], 'data', 'ezfio_defaults'] )
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file = open(filename,'r')
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lines = file.readlines()
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file.close()
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# Search directory
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for k,line in enumerate(lines):
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if line[0] != ' ':
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if line.strip().lower() == self.ezfio_dir:
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break
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if k+1 == len(lines):
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return
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# Search name
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while k < len(lines):
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k+=1
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buffer = lines[k].split()
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if len(buffer) == 0:
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return
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if buffer[0].lower() == self.ezfio_name:
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break
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v = buffer[1]
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name = self.name
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try:
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v_eval = eval(v)
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if type(v_eval) == bool:
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v = '.%s.'%(v)
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elif type(v_eval) == float:
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v = v.replace('e','d')
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v = v.replace('E','D')
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v = "%(name)s = %(v)s"%locals()
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except:
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v = "call ezfio_get_%(v)s(%(name)s)"%locals()
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self.default = v
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def test_module():
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T = EZFIO_Provider()
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T.set_type ( "double precision" )
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T.set_name ( "thresh_SCF" )
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T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" )
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T.set_ezfio_dir ( "Hartree_Fock" )
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T.set_ezfio_name( "thresh_SCF" )
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T.set_output ( "output_Hartree_Fock" )
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print T
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if __name__ == '__main__':
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test_module()
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@ -179,26 +179,5 @@ Documentation
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`mo_bielec_integrals_index <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/mo_bi_integrals.irp.f#L1>`_
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Computes an unique index for i,j,k,l integrals
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`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L69>`_
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If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
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`do_direct_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L105>`_
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If True, compute integrals on the fly
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`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L87>`_
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If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
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`read_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L52>`_
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If true, read AO integrals in EZFIO
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`read_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L35>`_
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If true, read MO integrals in EZFIO
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`write_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L18>`_
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If true, write AO integrals in EZFIO
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`write_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts/options.irp.f#L1>`_
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If true, write MO integrals in EZFIO
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@ -1,120 +1,46 @@
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BEGIN_PROVIDER [ logical, write_mo_integrals ]
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implicit none
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BEGIN_DOC
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! If true, write MO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_write_mo_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_write_mo_integrals(write_mo_integrals)
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else
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write_mo_integrals = .False.
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endif
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END_PROVIDER
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BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "logical" )
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T.set_name ( "do_direct_integrals" )
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T.set_doc ( "If true, compute integrals on the fly" )
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T.set_ezfio_dir ( "bielec_integrals" )
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T.set_ezfio_name( "direct" )
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T.set_output ( "output_biints" )
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print T
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BEGIN_PROVIDER [ logical, write_ao_integrals ]
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implicit none
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BEGIN_DOC
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! If true, write AO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_write_ao_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_write_ao_integrals(write_ao_integrals)
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else
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write_ao_integrals = .False.
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endif
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END_PROVIDER
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T.set_type ( "logical" )
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T.set_name ( "write_mo_integrals" )
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T.set_doc ( "If true, write MO integrals in EZFIO" )
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T.set_ezfio_name( "write_mo_integrals" )
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print T
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BEGIN_PROVIDER [ logical, read_mo_integrals ]
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implicit none
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BEGIN_DOC
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! If true, read MO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_read_mo_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_read_mo_integrals(read_mo_integrals)
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else
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read_mo_integrals = .False.
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endif
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END_PROVIDER
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T.set_name ( "write_ao_integrals" )
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T.set_doc ( "If true, write AO integrals in EZFIO" )
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T.set_ezfio_name( "write_ao_integrals" )
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print T
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BEGIN_PROVIDER [ logical, read_ao_integrals ]
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implicit none
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BEGIN_DOC
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! If true, read AO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_read_ao_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_read_ao_integrals(read_ao_integrals)
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else
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read_ao_integrals = .False.
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endif
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END_PROVIDER
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T.set_name ( "read_mo_integrals" )
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T.set_doc ( "If true, read MO integrals in EZFIO" )
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T.set_ezfio_name( "read_mo_integrals" )
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print T
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BEGIN_PROVIDER [ double precision, ao_integrals_threshold ]
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implicit none
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BEGIN_DOC
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! If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_threshold_ao(has)
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if (has) then
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call ezfio_get_bielec_integrals_threshold_ao(ao_integrals_threshold)
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else
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ao_integrals_threshold = 1.d-12
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endif
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END_PROVIDER
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T.set_name ( "read_ao_integrals" )
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T.set_doc ( "If true, read AO integrals in EZFIO" )
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T.set_ezfio_name( "read_ao_integrals" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "ao_integrals_threshold" )
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T.set_doc ( "If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0" )
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T.set_ezfio_name( "threshold_ao" )
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print T
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T.set_name ( "mo_integrals_threshold" )
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T.set_doc ( "If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0" )
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T.set_ezfio_name( "threshold_mo" )
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print T
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END_SHELL
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BEGIN_PROVIDER [ double precision, mo_integrals_threshold ]
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implicit none
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BEGIN_DOC
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! If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_threshold_mo(has)
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if (has) then
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call ezfio_get_bielec_integrals_threshold_mo(mo_integrals_threshold)
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else
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mo_integrals_threshold = 1.d-11
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_direct_integrals ]
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implicit none
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BEGIN_DOC
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! If True, compute integrals on the fly
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_direct(has)
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if (has) then
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call ezfio_get_bielec_integrals_direct(do_direct_integrals)
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else
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do_direct_integrals = .False.
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endif
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END_PROVIDER
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@ -24,10 +24,22 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`cis_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_DT_lapack.irp.f#L1>`_
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Undocumented
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`cis_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_D_lapack.irp.f#L1>`_
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Undocumented
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`cis_full <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L1>`_
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Undocumented
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`save_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L7>`_
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Undocumented
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`coefs_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L105>`_
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the first states of the CIS matrix
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`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L317>`_
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`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L340>`_
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Array of the energy of the CIS determinants ordered in the CIS matrix
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`eigenvalues_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L104>`_
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@ -75,57 +87,59 @@ Documentation
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`s_2_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L199>`_
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The first states of the CIS matrix dressed by the doubles and the disconnected triples
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`diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L420>`_
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Array of the energy of the CIS determinants sorted by energy and
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Index in the CIS matrix
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`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L421>`_
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Array of the energy of the CIS determinants sorted by energy and
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Index in the CIS matrix
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`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1563>`_
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Undocumented
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`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L672>`_
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Undocumented
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`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1048>`_
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Generating all the Triples and, in the loops, the connected Singles
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`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L621>`_
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Calculation of the dressing by the disconnected Triples, via the impossible
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`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L622>`_
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Calculation of the dressing by the disconnected Triples, via the impossible
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`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L451>`_
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The first states of the dressed CIS matrix
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`en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L142>`_
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`en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L2>`_
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Calculation of the EN2 correlation energy (EN2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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`h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L4>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L5>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L3>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L157>`_
|
||||
Array of the energy of the CIS determinants sorted by energy and
|
||||
Index in the CIS matrix
|
||||
|
||||
`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L158>`_
|
||||
Array of the energy of the CIS determinants sorted by energy and
|
||||
Index in the CIS matrix
|
||||
|
||||
`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L406>`_
|
||||
Undocumented
|
||||
|
||||
`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L782>`_
|
||||
Generating all the Triples and, in the loops, the connected Singles
|
||||
|
||||
`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L358>`_
|
||||
Calculation of the dressing by the disconnected Triples, via the impossible
|
||||
|
||||
`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L359>`_
|
||||
Calculation of the dressing by the disconnected Triples, via the impossible
|
||||
|
||||
`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L188>`_
|
||||
The first states of the dressed CIS matrix
|
||||
|
||||
`h_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L3>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`hp_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L4>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L145>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`mp2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1>`_
|
||||
Calculation of the MP2 correlation energy (MP2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
|
|
@ -136,12 +150,7 @@ Documentation
|
|||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp, h_imp, hp_imp)
|
||||
|
||||
`p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L143>`_
|
||||
Calculation of the EN2 correlation energy (EN2_corr_energy)
|
||||
and calculation of the contribution of the disconnected Triples on the
|
||||
Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
|
||||
|
||||
`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L407>`_
|
||||
`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
|
||||
Definition of the size of the CIS vector
|
||||
|
||||
`get_dm_from_psi <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/density_matrix_suroutine.irp.f#L2>`_
|
||||
|
|
@ -214,20 +223,11 @@ Documentation
|
|||
.br
|
||||
CIS_states_properties(i,1:6) = the same but for the hole state i
|
||||
|
||||
`mp2_dressing <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L55>`_
|
||||
Number of states asked for the CIS vector
|
||||
`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L129>`_
|
||||
Undocumented
|
||||
|
||||
`n_act_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L37>`_
|
||||
Number of states asked for the CIS vector
|
||||
|
||||
`n_core_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L19>`_
|
||||
Number of states asked for the CIS vector
|
||||
|
||||
`n_state_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L1>`_
|
||||
Number of states asked for the CIS vector
|
||||
|
||||
`standard_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L73>`_
|
||||
Number of states asked for the CIS vector
|
||||
`repeat_all_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,104 +1,40 @@
|
|||
BEGIN_PROVIDER [ integer , n_state_cis ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from ezfio_with_default import EZFIO_Provider
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "integer" )
|
||||
T.set_name ( "n_state_cis" )
|
||||
T.set_doc ( "Number of states asked for the CIS vector" )
|
||||
T.set_ezfio_dir ( "cis_dressed" )
|
||||
T.set_ezfio_name( "n_state_cis" )
|
||||
T.set_output ( "output_CIS" )
|
||||
print T
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_n_state_cis(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_n_state_cis(n_state_cis)
|
||||
else
|
||||
n_state_cis = 10
|
||||
call ezfio_set_cis_dressed_n_state_cis(n_state_cis)
|
||||
endif
|
||||
T.set_name ( "n_core_cis" )
|
||||
T.set_doc ( "Number of core orbitals in the dressed CIS" )
|
||||
T.set_ezfio_name( "n_core_cis" )
|
||||
print T
|
||||
|
||||
END_PROVIDER
|
||||
T.set_name ( "n_act_cis" )
|
||||
T.set_doc ( "Number of active orbitals in the dressed CIS" )
|
||||
T.set_ezfio_name( "n_act_cis" )
|
||||
print T
|
||||
|
||||
BEGIN_PROVIDER [ integer , n_core_cis]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
T.set_type ( "logical" )
|
||||
T.set_name ( "mp2_dressing" )
|
||||
T.set_doc ( "If true, use MP2 dressing in the dressed CIS" )
|
||||
T.set_ezfio_name( "mp2_dressing" )
|
||||
print T
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_n_core_cis(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_n_core_cis(n_core_cis)
|
||||
else
|
||||
n_core_cis = 0
|
||||
endif
|
||||
T.set_name ( "standard_doubles" )
|
||||
T.set_doc ( "If true, use standard doubles in the dressed CIS" )
|
||||
T.set_ezfio_name( "standard_doubles" )
|
||||
print T
|
||||
|
||||
END_PROVIDER
|
||||
T.set_name ( "en_2_2" )
|
||||
T.set_doc ( "TODO")
|
||||
T.set_ezfio_name( "en_2_2" )
|
||||
print T
|
||||
|
||||
BEGIN_PROVIDER [ integer , n_act_cis]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_n_act_cis(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_n_act_cis(n_act_cis)
|
||||
else
|
||||
n_act_cis = mo_tot_num
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ logical , mp2_dressing]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_mp2_dressing(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_mp2_dressing(mp2_dressing)
|
||||
else
|
||||
mp2_dressing = .False.
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ logical , standard_doubles]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_standard_doubles(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_standard_doubles(standard_doubles)
|
||||
else
|
||||
standard_doubles = .True.
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
END_SHELL
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical , en_2_2]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states asked for the CIS vector
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_cis_dressed_en_2_2(has)
|
||||
if (has) then
|
||||
call ezfio_get_cis_dressed_en_2_2(en_2_2)
|
||||
else
|
||||
en_2_2 = .False.
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -50,21 +50,18 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_
|
||||
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L95>`_
|
||||
Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
|
||||
after calling this function.
|
||||
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L199>`_
|
||||
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L181>`_
|
||||
Fill the H_apply buffer with determiants for CISD
|
||||
|
||||
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
|
||||
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
||||
Uninitialized. Filled by H_apply subroutines.
|
||||
|
||||
`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L45>`_
|
||||
Theshold on | <Di|H|Dj> |
|
||||
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L63>`_
|
||||
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L45>`_
|
||||
Undocumented
|
||||
|
||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
|
||||
|
|
@ -170,58 +167,52 @@ Documentation
|
|||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/density_matrix.irp.f#L108>`_
|
||||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L330>`_
|
||||
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L295>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||
Number of determinants in the wave function
|
||||
|
||||
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L52>`_
|
||||
Maximum number of determinants diagonalized my jacobi
|
||||
|
||||
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
|
||||
Number of states to consider
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L243>`_
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L208>`_
|
||||
Contribution of determinants to the state-averaged density
|
||||
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L264>`_
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L229>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L188>`_
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L153>`_
|
||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L263>`_
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L228>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L294>`_
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L259>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
o They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a determinant
|
||||
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L88>`_
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L53>`_
|
||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L70>`_
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L35>`_
|
||||
Size of the psi_det/psi_coef arrays
|
||||
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L262>`_
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L227>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L293>`_
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L258>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
o They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a determinant
|
||||
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L139>`_
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
|
||||
Reads the determinants from the EZFIO file
|
||||
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L345>`_
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L310>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L354>`_
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
||||
|
|
@ -316,9 +307,6 @@ Documentation
|
|||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/parameters.irp.f#L1>`_
|
||||
If true, read the wave function from the EZFIO file
|
||||
|
||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
||||
Returns <S^2>
|
||||
|
||||
|
|
|
|||
|
|
@ -1,22 +1,5 @@
|
|||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_states ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of states to consider
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_determinants_n_states(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_states(N_states)
|
||||
else
|
||||
N_states = 1
|
||||
endif
|
||||
call write_int(output_dets,N_states,'Number of states')
|
||||
ASSERT (N_states > 0)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -49,24 +32,6 @@ BEGIN_PROVIDER [ integer, N_det ]
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, N_det_max_jacobi ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Maximum number of determinants diagonalized my jacobi
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_determinants_n_det_max_jacobi(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi)
|
||||
else
|
||||
N_det_max_jacobi = 5000
|
||||
endif
|
||||
call write_int(output_dets,N_det_max_jacobi,'Lapack diagonalization up to')
|
||||
ASSERT (N_det_max_jacobi > 0)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
|
|||
25
src/Dets/options.irp.f
Normal file
25
src/Dets/options.irp.f
Normal file
|
|
@ -0,0 +1,25 @@
|
|||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from ezfio_with_default import EZFIO_Provider
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "integer" )
|
||||
T.set_name ( "N_states" )
|
||||
T.set_doc ( "Number of states to consider" )
|
||||
T.set_ezfio_dir ( "determinants" )
|
||||
T.set_ezfio_name( "N_states" )
|
||||
T.set_output ( "output_dets" )
|
||||
print T
|
||||
|
||||
T.set_name ( "N_det_max_jacobi" )
|
||||
T.set_doc ( "Maximum number of determinants diagonalized by Jacobi" )
|
||||
T.set_ezfio_name( "N_det_max_jacobi" )
|
||||
print T
|
||||
|
||||
T.set_type ( "logical" )
|
||||
T.set_name ( "read_wf" )
|
||||
T.set_doc ( "If true, read the wave function from the EZFIO file" )
|
||||
T.set_ezfio_name( "read_wf" )
|
||||
T.set_output ( "output_dets" )
|
||||
print T
|
||||
END_SHELL
|
||||
|
||||
|
||||
|
|
@ -1,16 +0,0 @@
|
|||
BEGIN_PROVIDER [ logical , read_wf ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If true, read the wave function from the EZFIO file
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_determinants_read_wf(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_read_wf(read_wf)
|
||||
else
|
||||
read_wf = .True.
|
||||
endif
|
||||
!call write_i(output_determinants,read_wf,' computes the PT2 at the end of the selection ')
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -10,16 +10,6 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L19>`_
|
||||
if True then compute the PT2 when the selection process is finished
|
||||
|
||||
`n_det_max_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L1>`_
|
||||
Max number od determinants in the wave function
|
||||
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/parameters.irp.f#L36>`_
|
||||
The selection process stops when the largest PT2 (for all the states) is lower than pt2_max
|
||||
in absolute value
|
||||
|
||||
|
||||
|
||||
Needed Modules
|
||||
|
|
|
|||
25
src/Full_CI/options.irp.f
Normal file
25
src/Full_CI/options.irp.f
Normal file
|
|
@ -0,0 +1,25 @@
|
|||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from ezfio_with_default import EZFIO_Provider
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "integer" )
|
||||
T.set_name ( "N_det_max_fci" )
|
||||
T.set_doc ( "Max number of determinants in the wave function" )
|
||||
T.set_ezfio_dir ( "full_ci" )
|
||||
T.set_ezfio_name( "N_det_max_fci" )
|
||||
T.set_output ( "output_full_ci" )
|
||||
print T
|
||||
|
||||
T.set_type ( "logical" )
|
||||
T.set_name ( "do_pt2_end" )
|
||||
T.set_doc ( "If true, compute the PT2 at the end of the selection" )
|
||||
T.set_ezfio_name( "do_pt2_end" )
|
||||
print T
|
||||
|
||||
T.set_type ( "double precision" )
|
||||
T.set_name ( "pt2_max" )
|
||||
T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
|
||||
is lower than pt2_max in absolute value""" )
|
||||
T.set_ezfio_name( "pt2_max" )
|
||||
print T
|
||||
END_SHELL
|
||||
|
||||
|
|
@ -1,50 +0,0 @@
|
|||
BEGIN_PROVIDER [ integer, N_det_max_fci ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Max number od determinants in the wave function
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_full_ci_n_det_max_fci(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_full_ci_n_det_max_fci(n_det_max_fci)
|
||||
else
|
||||
n_det_max_fci = 10000
|
||||
endif
|
||||
call write_int(output_full_ci,n_det_max_fci,'Max number of determinants ')
|
||||
ASSERT (n_det_max_fci > 0)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical , do_pt2_end ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! if True then compute the PT2 when the selection process is finished
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_full_ci_do_pt2_end(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_full_ci_do_pt2_end(do_pt2_end)
|
||||
else
|
||||
do_pt2_end = .True.
|
||||
endif
|
||||
!call write_i(output_full_ci,do_pt2_end,' computes the PT2 at the end of the selection ')
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision , pt2_max ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! The selection process stops when the largest PT2 (for all the states) is lower than pt2_max
|
||||
! in absolute value
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_full_ci_pt2_max(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_full_ci_pt2_max(pt2_max)
|
||||
else
|
||||
pt2_max = 0.1d0
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
|
@ -26,5 +26,106 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L194>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L242>`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L214>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
.br
|
||||
F = 1/2 (Fa + Fb)
|
||||
.br
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
.br
|
||||
F = 1/2 (Fa + Fb)
|
||||
.br
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L285>`_
|
||||
Undocumented
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L233>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||
Density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
Alpha density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||
Beta density matrix in the AO basis
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L57>`_
|
||||
diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
with all the electrons in the RHF determinant
|
||||
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
hartree_fock
|
||||
thresh_scf double precision
|
||||
n_it_scf_max integer
|
||||
diis logical
|
||||
|
||||
|
|
|
|||
|
|
@ -1,55 +1,26 @@
|
|||
BEGIN_PROVIDER [ double precision,thresh_SCF ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Threshold on the convergence of the Hartree Fock energy
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_Hartree_Fock_thresh_SCF(has)
|
||||
if (has) then
|
||||
call ezfio_get_Hartree_Fock_thresh_SCF(thresh_SCF)
|
||||
else
|
||||
thresh_SCF = 1.d-10
|
||||
endif
|
||||
call write_time(output_Hartree_Fock)
|
||||
call write_double(output_Hartree_Fock, thresh_SCF, &
|
||||
'thresh_SCF')
|
||||
BEGIN_SHELL [ /usr/bin/python ]
|
||||
from ezfio_with_default import EZFIO_Provider
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "double precision" )
|
||||
T.set_name ( "thresh_SCF" )
|
||||
T.set_doc ( "Threshold on the convergence of the Hartree Fock energy" )
|
||||
T.set_ezfio_dir ( "Hartree_Fock" )
|
||||
T.set_ezfio_name( "thresh_SCF" )
|
||||
T.set_output ( "output_Hartree_Fock" )
|
||||
print T
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_it_scf_max]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Maximum number of SCF iterations
|
||||
END_DOC
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_Hartree_Fock_n_it_scf_max (has)
|
||||
if (has) then
|
||||
call ezfio_get_Hartree_Fock_n_it_scf_max(n_it_scf_max)
|
||||
else
|
||||
n_it_scf_max = 30
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
T = EZFIO_Provider()
|
||||
T.set_type ( "integer" )
|
||||
T.set_name ( "n_it_scf_max" )
|
||||
T.set_doc ( "Maximum number of SCF iterations" )
|
||||
T.set_ezfio_dir ( "Hartree_Fock" )
|
||||
T.set_ezfio_name( "n_it_scf_max" )
|
||||
T.set_output ( "output_Hartree_Fock" )
|
||||
print T
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ logical, do_DIIS ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! If True, compute integrals on the fly
|
||||
END_DOC
|
||||
END_SHELL
|
||||
|
||||
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_Hartree_Fock_DIIS(has)
|
||||
if (has) then
|
||||
call ezfio_get_Hartree_Fock_DIIS(do_DIIS)
|
||||
else
|
||||
do_DIIS = .False.
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -85,3 +85,18 @@ subroutine write_int(iunit,value,label)
|
|||
end
|
||||
|
||||
|
||||
subroutine write_bool(iunit,value,label)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Write an logical value in output
|
||||
END_DOC
|
||||
integer, intent(in) :: iunit
|
||||
logical :: value
|
||||
character*(*) :: label
|
||||
character*(64), parameter :: f = '(A50,L1)'
|
||||
character*(50) :: newlabel
|
||||
write(newlabel,'(A,A)') '* ',trim(label)
|
||||
write(iunit,f) newlabel, value
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user