#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2017 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
#
"""Module with utility functions for use in input files."""
from __future__ import division
import re
import sys
import os
import math
import numpy as np
from .exceptions import *
[docs]def oeprop(wfn, *args, **kwargs):
"""Evaluate one-electron properties.
:returns: None
:type wfn: :py:class:`~psi4.core.Wavefunction`
:param wfn: set of molecule, basis, orbitals from which to compute properties
How to specify args, which are actually the most important
:type title: string
:param title: label prepended to all psivars computed
:examples:
>>> # [1] Moments with specific label
>>> E, wfn = energy('hf', return_wfn=True)
>>> oeprop(wfn, 'DIPOLE', 'QUADRUPOLE', title='H3O+ SCF')
"""
oe = core.OEProp(wfn)
if 'title' in kwargs:
oe.set_title(kwargs['title'])
for prop in args:
oe.add(prop)
oe.compute()
[docs]def cubeprop(wfn, **kwargs):
"""Evaluate properties on a grid and generate cube files.
.. versionadded:: 0.5
*wfn* parameter passed explicitly
:returns: None
:type wfn: :py:class:`~psi4.core.Wavefunction`
:param wfn: set of molecule, basis, orbitals from which to generate cube files
:examples:
>>> # [1] Cube files for all orbitals
>>> E, wfn = energy('b3lyp', return_wfn=True)
>>> cubeprop(wfn)
>>> # [2] Cube files for density (alpha, beta, total, spin) and four orbitals
>>> # (two alpha, two beta)
>>> set cubeprop_tasks ['orbitals', 'density']
>>> set cubeprop_orbitals [5, 6, -5, -6]
>>> E, wfn = energy('scf', return_wfn=True)
>>> cubeprop(wfn)
"""
# By default compute the orbitals
if not core.has_global_option_changed('CUBEPROP_TASKS'):
core.set_global_option('CUBEPROP_TASKS',['ORBITALS'])
if ((core.get_global_option('INTEGRAL_PACKAGE') == 'ERD') and
('ESP' in core.get_global_option('CUBEPROP_TASKS'))):
raise ValidationError('INTEGRAL_PACKAGE ERD does not play nicely with electrostatic potential, so stopping.')
cp = core.CubeProperties(wfn)
cp.compute_properties()
[docs]def set_memory(inputval, execute=True):
"""Function to reset the total memory allocation. Takes memory value
*inputval* as type int, float, or str; int and float are taken literally
as bytes to be set, string taken as a unit-containing value (e.g., 30 mb)
which is case-insensitive. Set *execute* to False to interpret *inputval*
without setting in Psi4 core.
:returns: *memory_amount* (float) Number of bytes of memory set
:raises: ValidationError when <500MiB or disallowed type or misformatted
:examples:
>>> # [1] Passing absolute number of bytes
>>> psi4.set_memory(600000000)
>>> psi4.get_memory()
Out[1]: 600000000L
>>> # [2] Passing memory value as string with units
>>> psi4.set_memory('30 GB')
>>> psi4.get_memory()
Out[2]: 30000000000L
:good examples:
800000000 # 800000000
2004088624.9 # 2004088624
1.0e9 # 1000000000
'600 mb' # 600000000
'600.0 MiB' # 629145600
'.6 Gb' # 600000000
' 100000000kB ' # 100000000000
'2 eb' # 2000000000000000000
:bad examples:
{} # odd type
'' # no info
"8 dimms" # unacceptable units
"1e5 gb" # string w/ exponent
"5e5" # string w/o units
2000 # mem too small
-5e5 # negative (and too small)
"""
# Handle memory given in bytes directly (int or float)
if isinstance(inputval, (int, float)):
val = inputval
units = ''
# Handle memory given as a string
elif isinstance(inputval, str):
memory_string = re.compile(r'^\s*(\d*\.?\d+)\s*([KMGTPBE]i?B)\s*$', re.IGNORECASE)
matchobj = re.search(memory_string, inputval)
if matchobj:
val = float(matchobj.group(1))
units = matchobj.group(2)
else:
raise ValidationError("""Invalid memory specification: {}. Try 5e9 or '5 gb'.""".format(repr(inputval)))
else:
raise ValidationError("""Invalid type {} in memory specification: {}. Try 5e9 or '5 gb'.""".format(
type(inputval), repr(inputval)))
# Units decimal or binary?
multiplier = 1000
if "i" in units.lower():
multiplier = 1024
units = units.lower().replace("i", "").upper()
# Build conversion factor, convert units
unit_list = ["", "KB", "MB", "GB", "TB", "PB", "EB"]
mult = 1
for unit in unit_list:
if units.upper() == unit:
break
mult *= multiplier
memory_amount = int(val * mult)
# Check minimum memory requirement
min_mem_allowed = 262144000
if memory_amount < min_mem_allowed:
raise ValidationError("""set_memory(): Requested {:.3} MiB ({:.3} MB); minimum 250 MiB (263 MB). Please, sir, I want some more.""".format(
memory_amount / 1024 ** 2, memory_amount / 1000 ** 2))
if execute:
core.set_memory_bytes(memory_amount)
return memory_amount
[docs]def get_memory():
"""Function to return the total memory allocation."""
return core.get_memory()
[docs]def success(label):
"""Function to print a '*label*...PASSED' line to screen.
Used by :py:func:`util.compare_values` family when functions pass.
"""
msg = '\t{0:.<66}PASSED'.format(label)
print(msg)
sys.stdout.flush()
core.print_out(msg + '\n')
# Test functions
[docs]def compare_values(expected, computed, digits, label, exitonfail=True):
"""Function to compare two values. Prints :py:func:`util.success`
when value *computed* matches value *expected* to number of *digits*
(or to *digits* itself when *digits* < 1 e.g. digits=0.04). Performs
a system exit on failure unless *exitonfail* False, in which case
returns error message. Used in input files in the test suite.
"""
if digits > 1:
thresh = 10 ** -digits
message = ("\t%s: computed value (%.*f) does not match (%.*f) to %d digits." % (label, digits+1, computed, digits+1, expected, digits))
else:
thresh = digits
message = ("\t%s: computed value (%f) does not match (%f) to %f digits." % (label, computed, expected, digits))
if abs(expected - computed) > thresh:
print(message)
if exitonfail:
raise TestComparisonError(message)
if math.isnan(computed):
print(message)
print("\tprobably because the computed value is nan.")
if exitonfail:
raise TestComparisonError(message)
success(label)
return True
[docs]def compare_integers(expected, computed, label):
"""Function to compare two integers. Prints :py:func:`util.success`
when value *computed* matches value *expected*.
Performs a system exit on failure. Used in input files in the test suite.
"""
if (expected != computed):
message = ("\t%s: computed value (%d) does not match (%d)." % (label, computed, expected))
raise TestComparisonError(message)
success(label)
return True
[docs]def compare_strings(expected, computed, label):
"""Function to compare two strings. Prints :py:func:`util.success`
when string *computed* exactly matches string *expected*.
Performs a system exit on failure. Used in input files in the test suite.
"""
if(expected != computed):
message = ("\t%s: computed value (%s) does not match (%s)." % (label, computed, expected))
raise TestComparisonError(message)
success(label)
return True
[docs]def compare_matrices(expected, computed, digits, label):
"""Function to compare two matrices. Prints :py:func:`util.success`
when elements of matrix *computed* match elements of matrix *expected* to
number of *digits*. Performs a system exit on failure to match symmetry
structure, dimensions, or element values. Used in input files in the test suite.
"""
if (expected.nirrep() != computed.nirrep()):
message = ("\t%s has %d irreps, but %s has %d\n." % (expected.name(), expected.nirrep(), computed.name(), computed.nirrep()))
raise TestComparisonError(message)
if (expected.symmetry() != computed.symmetry()):
message = ("\t%s has %d symmetry, but %s has %d\n." % (expected.name(), expected.symmetry(), computed.name(), computed.symmetry()))
raise TestComparisonError(message)
nirreps = expected.nirrep()
symmetry = expected.symmetry()
for irrep in range(nirreps):
if(expected.rows(irrep) != computed.rows(irrep)):
message = ("\t%s has %d rows in irrep %d, but %s has %d\n." % (expected.name(), expected.rows(irrep), irrep, computed.name(), computed.rows(irrep)))
raise TestComparisonError(message)
if(expected.cols(irrep ^ symmetry) != computed.cols(irrep ^ symmetry)):
message = ("\t%s has %d columns in irrep, but %s has %d\n." % (expected.name(), expected.cols(irrep), irrep, computed.name(), computed.cols(irrep)))
raise TestComparisonError(message)
rows = expected.rows(irrep)
cols = expected.cols(irrep ^ symmetry)
failed = 0
for row in range(rows):
for col in range(cols):
if(abs(expected.get(irrep, row, col) - computed.get(irrep, row, col)) > 10 ** (-digits)):
print("\t%s: computed value (%s) does not match (%s)." % (label, expected.get(irrep, row, col), computed.get(irrep, row, col)))
failed = 1
break
if(failed):
print("Check your output file for reporting of the matrices.")
core.print_out("The Failed Test Matrices\n")
core.print_out("Computed Matrix (2nd matrix passed in)\n")
computed.print_out()
core.print_out("Expected Matrix (1st matrix passed in)\n")
expected.print_out()
raise TestComparisonError("\n")
success(label)
return True
[docs]def compare_vectors(expected, computed, digits, label):
"""Function to compare two vectors. Prints :py:func:`util.success`
when elements of vector *computed* match elements of vector *expected* to
number of *digits*. Performs a system exit on failure to match symmetry
structure, dimension, or element values. Used in input files in the test suite.
"""
if (expected.nirrep() != computed.nirrep()):
message = ("\t%s has %d irreps, but %s has %d\n." % (expected.name(), expected.nirrep(), computed.name(), computed.nirrep()))
raise TestComparisonError(message)
nirreps = expected.nirrep()
for irrep in range(nirreps):
if(expected.dim(irrep) != computed.dim(irrep)):
message = ("\tThe reference has %d entries in irrep %d, but the computed vector has %d\n." % (expected.dim(irrep), irrep, computed.dim(irrep)))
raise TestComparisonError(message)
dim = expected.dim(irrep)
failed = 0
for entry in range(dim):
if(abs(expected.get(irrep, entry) - computed.get(irrep, entry)) > 10 ** (-digits)):
failed = 1
break
if(failed):
core.print_out("The computed vector\n")
computed.print_out()
core.print_out("The reference vector\n")
expected.print_out()
message = ("\t%s: computed value (%s) does not match (%s)." % (label, computed.get(irrep, entry), expected.get(irrep, entry)))
raise TestComparisonError(message)
success(label)
return True
[docs]def compare_arrays(expected, computed, digits, label):
"""Function to compare two numpy arrays. Prints :py:func:`util.success`
when elements of vector *computed* match elements of vector *expected* to
number of *digits*. Performs a system exit on failure to match symmetry
structure, dimension, or element values. Used in input files in the test suite.
"""
try:
shape1 = expected.shape
shape2 = computed.shape
except:
raise TestComparisonError("Input objects do not have a shape attribute.")
if shape1 != shape2:
TestComparisonError("Input shapes do not match.")
tol = 10 ** (-digits)
if not np.allclose(expected, computed, atol=tol):
message = "\tArray difference norm is %12.6f." % np.linalg.norm(expected - computed)
raise TestComparisonError(message)
success(label)
return True
[docs]def compare_cubes(expected, computed, label):
"""Function to compare two cube files. Prints :py:func:`util.success`
when value *computed* matches value *expected*.
Performs a system exit on failure. Used in input files in the test suite.
"""
# Skip the first six elemets which are just labels
evec = [float(k) for k in expected.split()[6:]]
cvec = [float(k) for k in computed.split()[6:]]
if len(evec) == len(cvec):
for n in range(len(evec)):
if (math.fabs(evec[n]-cvec[n]) > 1.0e-4):
message = ("\t%s: computed cube file does not match expected cube file." % label)
raise TestComparisonError(message)
else:
message = ("\t%s: computed cube file does not match expected cube file." % (label, computed, expected))
raise TestComparisonError(message)
success(label)
return True
# Uncomment and use if compare_arrays above is inadequate
#def compare_lists(expected, computed, digits, label):
# """Function to compare two Python lists. Prints :py:func:`util.success`
# when elements of vector *computed* match elements of vector *expected* to
# number of *digits*. Performs a system exit on failure to match symmetry
# structure, dimension, or element values. Used in input files in the test suite.
#
# """
# if len(expected) != len(computed):
# message = ("\tThe reference has %d entries, but the computed vector has %d\n." % (len(expected), len(computed)))
# raise TestComparisonError(message)
# dim = len(expected)
# failed = 0
# for entry in range(dim):
# if(abs(expected[entry] - computed[entry]) > 10 ** (-digits)):
# print("\t%s: computed value (%s) does not match (%s)." % (label, computed[entry], expected[entry]))
# failed = 1
# break
#
# if(failed):
# core.print_out("The computed vector\n")
# computed.print_out()
# core.print_out("The reference vector\n")
# expected.print_out()
# message = ("\t%s: computed list does not match expected list." % (label, computed, expected))
# raise TestComparisonError(message)
# success(label)
[docs]def copy_file_to_scratch(filename, prefix, namespace, unit, move = False):
"""Function to move file into scratch with correct naming
convention.
Arguments:
@arg filename full path to file
@arg prefix computation prefix, usually 'psi'
@arg namespace context namespace, usually molecule name
@arg unit unit number, e.g. 32
@arg move copy or move? (default copy)
Example:
Assume PID is 12345 and SCRATCH is /scratch/parrish/
copy_file_to_scratch('temp', 'psi', 'h2o', 32):
-cp ./temp /scratch/parrish/psi.12345.h2o.32
copy_file_to_scratch('/tmp/temp', 'psi', 'h2o', 32):
-cp /tmp/temp /scratch/parrish/psi.12345.h2o.32
copy_file_to_scratch('/tmp/temp', 'psi', '', 32):
-cp /tmp/temp /scratch/parrish/psi.12345.32
copy_file_to_scratch('/tmp/temp', 'psi', '', 32, True):
-mv /tmp/temp /scratch/parrish/psi.12345.32
"""
pid = str(os.getpid())
scratch = core.IOManager.shared_object().get_file_path(int(unit))
cp = '/bin/cp';
if move:
cp = '/bin/mv';
unit = str(unit)
target = ''
target += prefix
target += '.'
target += pid
if len(namespace):
target += '.'
target += namespace
target += '.'
target += unit
command = ('%s %s %s/%s' % (cp, filename, scratch, target))
os.system(command)
#print command
[docs]def copy_file_from_scratch(filename, prefix, namespace, unit, move = False):
"""Function to move file out of scratch with correct naming
convention.
Arguments:
@arg filename full path to target file
@arg prefix computation prefix, usually 'psi'
@arg namespace context namespace, usually molecule name
@arg unit unit number, e.g. 32
@arg move copy or move? (default copy)
Example:
Assume PID is 12345 and SCRATCH is /scratch/parrish/
copy_file_to_scratch('temp', 'psi', 'h2o', 32):
-cp /scratch/parrish/psi.12345.h2o.32 .temp
copy_file_to_scratch('/tmp/temp', 'psi', 'h2o', 32):
-cp /scratch/parrish/psi.12345.h2o.32 /tmp/temp
copy_file_to_scratch('/tmp/temp', 'psi', '', 32):
-cp /scratch/parrish/psi.12345.32 /tmp/temp
copy_file_to_scratch('/tmp/temp', 'psi', '', 32, True):
-mv /scratch/parrish/psi.12345.32 /tmp/temp
"""
pid = str(os.getpid())
scratch = core.IOManager.shared_object().get_file_path(int(unit))
cp = '/bin/cp';
if move:
cp = '/bin/mv';
unit = str(unit)
target = ''
target += prefix
target += '.'
target += pid
if len(namespace):
target += '.'
target += namespace
target += '.'
target += unit
command = ('%s %s/%s %s' % (cp, scratch, target, filename))
os.system(command)
[docs]def xml2dict(filename=None):
"""Read XML *filename* into nested OrderedDict-s. *filename* defaults to
active CSX file.
"""
import xmltodict as xd
if filename is None:
csx = os.path.splitext(core.outfile_name())[0] + '.csx'
else:
csx = filename
with open(csx, 'r') as handle:
csxdict = xd.parse(handle)
return csxdict
[docs]def getFromDict(dataDict, mapList):
return reduce(lambda d, k: d[k], mapList, dataDict)
[docs]def csx2endict():
"""Grabs the CSX file as a dictionary, encodes translation of PSI variables
to XML blocks, gathers all available energies from CSX file into returned
dictionary.
"""
blockprefix = ['chemicalSemantics', 'molecularCalculation', 'quantumMechanics', 'singleReferenceState', 'singleDeterminant']
blockmidfix = ['energies', 'energy']
prefix = 'cs:'
pv2xml = {
'MP2 CORRELATION ENERGY': [['mp2'], 'correlation'],
'MP2 SAME-SPIN CORRELATION ENERGY': [['mp2'], 'sameSpin correlation'],
'HF TOTAL ENERGY': [['abinitioScf'], 'electronic'],
'NUCLEAR REPULSION ENERGY': [['abinitioScf'], 'nuclearRepulsion'],
'DFT FUNCTIONAL TOTAL ENERGY': [['dft'], 'dftFunctional'],
'DFT TOTAL ENERGY': [['dft'], 'electronic'],
'DOUBLE-HYBRID CORRECTION ENERGY': [['dft'], 'doubleHybrid correction'],
'DISPERSION CORRECTION ENERGY': [['dft'], 'dispersion correction'],
}
csxdict = xml2dict()
enedict = {}
for pv, lpv in pv2xml.items():
address = blockprefix + lpv[0] + blockmidfix
indices = [prefix + bit for bit in address]
try:
qwer = getFromDict(csxdict, indices)
except KeyError:
continue
for v in qwer:
vv = v.values()
if vv[0] == prefix + lpv[1]:
enedict[pv] = float(vv[1])
return enedict
[docs]def compare_csx():
"""Function to validate energies in CSX files against PSIvariables. Only
active if write_csx flag on.
"""
if 'csx4psi' in sys.modules.keys():
if core.get_global_option('WRITE_CSX'):
enedict = csx2endict()
compare_integers(len(enedict) >= 2, True, 'CSX harvested')
for pv, en in enedict.items():
compare_values(core.get_variable(pv), en, 6, 'CSX ' + pv + ' ' + str(round(en, 4)))
