QMCPACK
GradientTestInput.h
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//////////////////////////////////////////////////////////////////////////////////////
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// This file is distributed under the University of Illinois/NCSA Open Source License.
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// See LICENSE file in top directory for details.
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//
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// Copyright (c) 2020 QMCPACK developers.
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//
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// File developed by: Mark Dewing, mdewing@anl.gov, Argonne National Laboratory
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//
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// File created by: Mark Dewing, mdewing@anl.gov, Argonne National Laboratory
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//////////////////////////////////////////////////////////////////////////////////////
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#ifndef QMCPLUSPLUS_GRADIENTTESTINPUT_H
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#define QMCPLUSPLUS_GRADIENTTESTINPUT_H
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#include "
io/OhmmsData/libxmldefs.h
"
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namespace
qmcplusplus
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{
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class
GradientTestInput
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{
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public
:
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GradientTestInput
() {}
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void
readXML
(xmlNodePtr xml_input);
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protected
:
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bool
do_param_output_
=
false
;
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double
finite_diff_delta_
= 1
e
-5;
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public
:
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bool
do_param_output
()
const
{
return
do_param_output_
; }
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double
get_finite_diff_delta
()
const
{
return
finite_diff_delta_
; }
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};
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}
// namespace qmcplusplus
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#endif
qmcplusplus
helper functions for EinsplineSetBuilder
Definition:
Configuration.h:43
qmcplusplus::GradientTestInput::finite_diff_delta_
double finite_diff_delta_
Definition:
GradientTestInput.h:28
libxmldefs.h
A collection of put/get functions to read from or write to a xmlNode defined in libxml2.
qmcplusplus::GradientTestInput::do_param_output_
bool do_param_output_
Definition:
GradientTestInput.h:27
qmcplusplus::GradientTestInput::do_param_output
bool do_param_output() const
Definition:
GradientTestInput.h:31
qmcplusplus::GradientTestInput
Definition:
GradientTestInput.h:20
qmcplusplus::GradientTestInput::get_finite_diff_delta
double get_finite_diff_delta() const
Definition:
GradientTestInput.h:32
qmcplusplus::Units::charge::e
const real e
Definition:
unit_conversion.h:78
qmcplusplus::GradientTestInput::readXML
void readXML(xmlNodePtr xml_input)
Definition:
GradientTestInput.cpp:17
qmcplusplus::GradientTestInput::GradientTestInput
GradientTestInput()
Definition:
GradientTestInput.h:23
src
QMCDrivers
WFOpt
GradientTestInput.h
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