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dft: consequences to renaming all the dft files

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loriab committed Oct 4, 2018
1 parent 1af3178 commit 70159382d5f14873402710482ad9974bfda1cdb7
@@ -232,7 +232,7 @@ if(PERL_FOUND AND SPHINX_FOUND AND SPHINX_STUFF_FOUND)
${CCBD}/source/autodoc_dft_dhybrid.rst
#${CCBD}/source/autodoc_dft_scsdhybrid.rst # commented until populated again to appease Sphinx
${CCBD}/source/autodoc_dft_disp.rst
DEPENDS ${psi4_SOURCE_DIR}/psi4/driver/procrouting/dft_funcs/superfuncs.py
DEPENDS ${psi4_SOURCE_DIR}/psi4/driver/procrouting/dft/superfunctionals.py
${psi4_SOURCE_DIR}/tests/docs-dft/input.dat
${STAGED_INSTALL_PREFIX}/${CMAKE_INSTALL_BINDIR}/psi4
COMMENT "Autodoc functionals")
@@ -775,11 +775,11 @@ Supported keywords include:
- `description`: string, description of the method, for printing purposes
The full interface is defined in
:source:`psi4/driver/procrouting/dft_funcs/dict_builder.py`. All
:source:`psi4/driver/procrouting/dft/dft_builder.py`. All
standard functionals provided in |PSIfour| are implemented in the
``dict_*_funcs.py`` files in the same folder.
``*_functionals.py`` files in the same folder.
.. literalinclude:: @SFNX_INCLUDE@psi4/driver/procrouting/dft_funcs/dict_builder.py
.. literalinclude:: @SFNX_INCLUDE@psi4/driver/procrouting/dft/dft_builder.py
:lines: 29-76
One can also use the ``dft_functional`` keyword argument to use the
@@ -29,7 +29,7 @@
from .proc_table import procedures, hooks, energy_only_methods
from .proc import scf_helper, scf_wavefunction_factory
from .empirical_dispersion import EmpiricalDispersion
from . import dft_funcs
from . import dft
from . import response
from . import scf_proc
from . import libcubeprop
@@ -26,5 +26,5 @@
# @END LICENSE
#
from .superfuncs import *
from .dict_builder import *
from .superfunctionals import *
from .dft_builder import *
@@ -38,7 +38,7 @@
"description": "", description of the method, printed in output
"xc_functionals": { definition of a full XC functional from LibXC
"XC_METHOD_NAME": {} must match a LibXC method, see dict_xc_funcs.py for examples
"XC_METHOD_NAME": {} must match a LibXC method, see libxc_functionals.py for examples
}, if present, the x/c_functionals and x_hf/c_mp2 parameters are not read!
"x_functionals": { definition of X contributions
@@ -82,20 +82,20 @@
import copy
import collections
from . import dict_xc_funcs
from . import dict_lda_funcs
from . import dict_gga_funcs
from . import dict_mgga_funcs
from . import dict_hyb_funcs
from . import dict_dh_funcs
from . import libxc_functionals
from . import lda_functionals
from . import gga_functionals
from . import mgga_functionals
from . import hyb_functionals
from . import dh_functionals
dict_functionals = {}
dict_functionals.update(dict_xc_funcs.functional_list)
dict_functionals.update(dict_lda_funcs.functional_list)
dict_functionals.update(dict_gga_funcs.functional_list)
dict_functionals.update(dict_mgga_funcs.functional_list)
dict_functionals.update(dict_hyb_funcs.functional_list)
dict_functionals.update(dict_dh_funcs.functional_list)
dict_functionals.update(libxc_functionals.functional_list)
dict_functionals.update(lda_functionals.functional_list)
dict_functionals.update(gga_functionals.functional_list)
dict_functionals.update(mgga_functionals.functional_list)
dict_functionals.update(hyb_functionals.functional_list)
dict_functionals.update(dh_functionals.functional_list)
def get_functional_aliases(functional_dict):
@@ -123,7 +123,7 @@ def get_functional_aliases(functional_dict):
if "dispersion" in dict_functionals[functional_name]:
disp = dict_functionals[functional_name]['dispersion']
dashcoeff_supplement[disp['type']]['definitions'][functional_name] = disp
# this is to "bless" dft_funcs dispersion definitions
# this is to "bless" dft/*_functionals dispersion definitions
continue
# else loop through dispersion types in dashparams (also considering aliases)
@@ -34,7 +34,7 @@
from psi4 import core
from psi4.driver.p4util.exceptions import *
from . import dict_builder
from . import dft_builder
def build_superfunctional(name, restricted):
npoints = core.get_option("SCF", "DFT_BLOCK_MAX_POINTS")
@@ -63,10 +63,10 @@ def build_superfunctional(name, restricted):
# Check for supplied dict_func functionals
elif isinstance(name, dict):
sup = dict_builder.build_superfunctional_from_dictionary(name, npoints, deriv, restricted)
sup = dft_builder.build_superfunctional_from_dictionary(name, npoints, deriv, restricted)
# Check for pre-defined dict-based functionals
elif name.lower() in dict_builder.functionals:
sup = dict_builder.build_superfunctional_from_dictionary(dict_builder.functionals[name.lower()],
elif name.lower() in dft_builder.functionals:
sup = dft_builder.build_superfunctional_from_dictionary(dft_builder.functionals[name.lower()],
npoints, deriv, restricted)
else:
raise ValidationError("SCF: Functional (%s) not found!" % name)
@@ -77,9 +77,9 @@ class EmpiricalDispersion(object):
set with a citation. Otherwise, empty string.
dashcoeff_supplement : dict
See description in `qcdb.intf_dftd3.dashparam.from_arrays`. Used
here to "bless" the dispersion definitions attached
to the procedures/dft_funcs-defined functional
dictionaries as legit, non-custom, and of equal validity to
here to "bless" the dispersion definitions attached to
the procedures/dft/*_functionals-defined dictionaries
as legit, non-custom, and of equal validity to
`qcdb.intf_dftd3.dashparam.dashcoeff` itself for purposes of
validating `fctldash`.
engine : {'libdisp', 'dftd3', 'nl'}
@@ -117,7 +117,7 @@ class EmpiricalDispersion(object):
"""
def __init__(self, name_hint=None, level_hint=None, param_tweaks=None, **kwargs):
from .dft_funcs import dashcoeff_supplement
from .dft import dashcoeff_supplement
self.dashcoeff_supplement = dashcoeff_supplement
resolved = intf_dftd3.from_arrays(
@@ -50,7 +50,7 @@
from .roa import *
from . import proc_util
from . import empirical_dispersion
from . import dft_funcs
from . import dft
from . import mcscf
from . import response
@@ -999,7 +999,7 @@ def scf_wavefunction_factory(name, ref_wfn, reference, **kwargs):
modified_disp_params = None
# Figure out functional
superfunc, disp_type = dft_funcs.build_superfunctional(name, (reference in ["RKS", "RHF"]))
superfunc, disp_type = dft.build_superfunctional(name, (reference in ["RKS", "RHF"]))
# Build the wavefunction
core.prepare_options_for_module("SCF")
@@ -35,8 +35,7 @@
from . import proc
from . import interface_cfour
from psi4.driver.procrouting.dft_funcs import functionals
from psi4.driver.procrouting.dft_funcs import build_superfunctional_from_dictionary
from psi4.driver.procrouting.dft import functionals, build_superfunctional_from_dictionary
# never import wrappers or aliases into this file
@@ -34,8 +34,7 @@
from psi4 import core
from psi4.driver import p4util
from psi4.driver.p4util.exceptions import *
from psi4.driver.procrouting.dft_funcs import functionals
from psi4.driver.procrouting.dft_funcs import build_superfunctional_from_dictionary
from psi4.driver.procrouting.dft import functionals, build_superfunctional_from_dictionary
def scf_set_reference_local(name, is_dft=False):
"""
@@ -1,8 +1,8 @@
#! This test is used to construct the documentation;
#! it is not suitable for emulation by users. !nosample
from psi4.driver.procrouting.dft_funcs import functionals
from psi4.driver.procrouting.dft_funcs import build_superfunctional_from_dictionary
from psi4.driver.procrouting.dft import functionals
from psi4.driver.procrouting.dft import build_superfunctional_from_dictionary
funcdict = {}

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