Hello community,
here is the log from the commit of package xcfun for openSUSE:Factory checked
in at 2020-11-08 20:59:39
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/xcfun (Old)
and /work/SRC/openSUSE:Factory/.xcfun.new.11331 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "xcfun"
Sun Nov 8 20:59:39 2020 rev:2 rq:846956 version:2.1.0
Changes:
--------
--- /work/SRC/openSUSE:Factory/xcfun/xcfun.changes 2020-09-25
16:30:57.787859966 +0200
+++ /work/SRC/openSUSE:Factory/.xcfun.new.11331/xcfun.changes 2020-11-08
20:59:49.616228700 +0100
@@ -1,0 +2,7 @@
+Sun Nov 8 16:36:24 UTC 2020 - andy great <andythe_gr...@pm.me>
+
+- Update to version 2.1.0.
+ * XCFun now provides many functionals in the SCAN family of
+ metaGGAs.
+
+-------------------------------------------------------------------
Old:
----
xcfun-2.0.2.tar.gz
New:
----
xcfun-2.1.0.tar.gz
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ xcfun.spec ++++++
--- /var/tmp/diff_new_pack.C8WpeS/_old 2020-11-08 20:59:50.092227777 +0100
+++ /var/tmp/diff_new_pack.C8WpeS/_new 2020-11-08 20:59:50.096227768 +0100
@@ -19,7 +19,7 @@
%define major 2
%define libname lib%{name}%{major}
Name: xcfun
-Version: %{major}.0.2
+Version: %{major}.1.0
Release: 0
Summary: Exchange-correlation functionals with arbitrary-order
derivatives
License: MPL-2.0
++++++ xcfun-2.0.2.tar.gz -> xcfun-2.1.0.tar.gz ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/.azure-pipelines.yml
new/xcfun-2.1.0/.azure-pipelines.yml
--- old/xcfun-2.0.2/.azure-pipelines.yml 2020-07-15 18:31:29.000000000
+0200
+++ new/xcfun-2.1.0/.azure-pipelines.yml 2020-09-18 14:14:48.000000000
+0200
@@ -14,3 +14,18 @@
maxParallel: 2
steps:
- template: ./.ci/macos.yml
+
+- job: 'Windows_64'
+ pool:
+ vmImage: 'windows-latest'
+ strategy:
+ matrix:
+ Python38:
+ python.version: '3.8'
+ Python37:
+ python.version: '3.7'
+ Python36:
+ python.version: '3.6'
+ maxParallel: 2
+ steps:
+ - template: ./.ci/windows.yml
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/.ci/windows.yml
new/xcfun-2.1.0/.ci/windows.yml
--- old/xcfun-2.0.2/.ci/windows.yml 1970-01-01 01:00:00.000000000 +0100
+++ new/xcfun-2.1.0/.ci/windows.yml 2020-09-18 14:14:48.000000000 +0200
@@ -0,0 +1,64 @@
+steps:
+ - task: UsePythonVersion@0
+ inputs:
+ versionSpec: '$(python.version)'
+ displayName: "Using Python version: $(python.version)"
+
+ - script: |
+ python -m pip install --upgrade pip pytest numpy
+ displayName: 'Pip install Python dependencies'
+
+ - script: |
+ cmake -H. -Bbuild ^
+ -A x64 ^
+ -DCMAKE_BUILD_TYPE=Release ^
+ -DCMAKE_INSTALL_PREFIX=$(Agent.BuildDirectory)\Software\xcfun ^
+ -DCMAKE_CXX_COMPILER=cl.exe ^
+ -DXCFUN_PYTHON_INTERFACE=ON
+ displayName: "Configure XCFun"
+
+ - script: |
+ cmake --build build ^
+ --config Release ^
+ --target install
+ displayName: "Build XCFun"
+
+ - script: |
+ cd build
+ ctest --output-on-failure ^
+ -C Release ^
+ -E python-interface ^
+ --verbose
+ displayName: "Test XCFun with CTest"
+
+ # Test we can build the C++ example
+ - script: |
+ cmake -H.\examples\CXX_host -Bbuild_CXX_host ^
+ -A x64 ^
+ -DCMAKE_BUILD_TYPE=Release ^
+
-DXCFun_DIR=$(Agent.BuildDirectory)\Software\xcfun\share\cmake\XCFun ^
+ -DCMAKE_CXX_COMPILER=cl.exe
+ displayName: "Configure C++ host examples"
+
+ - script: |
+ cmake --build build_CXX_host
+ displayName: "Build C++ host example"
+
+ # Test we can build the C example
+ - script: |
+ cmake -H.\examples\C_host -Bbuild_C_host ^
+ -A x64 ^
+ -DCMAKE_BUILD_TYPE=Release ^
+
-DXCFun_DIR=$(Agent.BuildDirectory)\Software\xcfun\share\cmake\XCFun ^
+ -DCMAKE_C_COMPILER=cl.exe
+ displayName: "Configure C host examples"
+
+ - script: |
+ cmake --build build_C_host
+ displayName: "Build C host example"
+
+# - script: |
+# set
PYTHONPATH=$(Agent.BuildDirectory)\Software\xcfun\lib\python;%PYTHONPATH%
+# ls $(Agent.BuildDirectory)\Software\xcfun\lib\python\xcfun
+# python -c "import xcfun; print(xcfun.xcfun_splash())"
+# displayName: "Test XCFun Python module"
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/.travis.yml new/xcfun-2.1.0/.travis.yml
--- old/xcfun-2.0.2/.travis.yml 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/.travis.yml 2020-09-18 14:14:48.000000000 +0200
@@ -71,7 +71,7 @@
env:
global:
- - CMAKE_VERSION="3.11.4"
+ - CMAKE_VERSION="3.14.7"
before_install:
- test -n $CC && unset CC
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/.zenodo.json new/xcfun-2.1.0/.zenodo.json
--- old/xcfun-2.0.2/.zenodo.json 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/.zenodo.json 2020-09-18 14:14:48.000000000 +0200
@@ -60,6 +60,10 @@
{
"type": "Other",
"name": "Victorovich, Yuri"
+ },
+ {
+ "type": "Other",
+ "name": "Furness, James"
}
],
"license": {
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/CHANGELOG.md new/xcfun-2.1.0/CHANGELOG.md
--- old/xcfun-2.0.2/CHANGELOG.md 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/CHANGELOG.md 2020-09-18 14:14:48.000000000 +0200
@@ -1,5 +1,17 @@
# Change Log
+## [Version 2.1.0] - 2020-09-18
+
+- Many new functionals in the SCAN family have been added. Thanks to James
+ Furness for the contribution.
+ See [PR #140](https://github.com/dftlibs/xcfun/pull/140)
+- The library is now available both as a Spack and a Conda package.
+- The library can now be _natively_ compiled on Linux, macOS, and Windows.
+
+### Changed
+
+- **BREAKING** CMake >= 3.14 is required to configure the code.
+
## [Version 2.0.2] - 2020-07-15
### Fixed
@@ -114,6 +126,7 @@
- **BREAKING** The Fortran interface is no longer build with the code, but
shipped as a separate file to be compiled within your own Fortran code.
+[Version 2.1.0]: https://github.com/dftlibs/xcfun/compare/v2.0.2...v2.1.0
[Version 2.0.2]: https://github.com/dftlibs/xcfun/compare/v2.0.1...v2.0.2
[Version 2.0.1]: https://github.com/dftlibs/xcfun/compare/v2.0.0...v2.0.1
[Version 2.0.0]: https://github.com/dftlibs/xcfun/compare/v2.0.0a7...v2.0.0
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/CMakeLists.txt
new/xcfun-2.1.0/CMakeLists.txt
--- old/xcfun-2.0.2/CMakeLists.txt 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/CMakeLists.txt 2020-09-18 14:14:48.000000000 +0200
@@ -2,7 +2,7 @@
# Copyright (c) 2015-2020 by Radovan Bast, Roberto Di Remigio, Jonas Juselius,
and contributors.
# set minimum cmake version
-cmake_minimum_required(VERSION 3.11 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
# project name
project(XCFun LANGUAGES CXX)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/README.md new/xcfun-2.1.0/README.md
--- old/xcfun-2.0.2/README.md 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/README.md 2020-09-18 14:14:48.000000000 +0200
@@ -3,10 +3,6 @@
[](https://github.com/dftlibs/xcfun/blob/master/LICENSE.md)
[](https://doi.org/10.5281/zenodo.3576419)
-[](https://github.com/dftlibs/xcfun/issues)
-[](https://github.com/dftlibs/xcfun/network)
-[](https://github.com/dftlibs/xcfun/stargazers)
-
# XCFun: A library of exchange-correlation functionals with arbitrary-order
derivatives
Copyright Ulf Ekström and [contributors](.zenodo.json) 2009-2020.
@@ -23,4 +19,6 @@
The documentation is available at https://xcfun.readthedocs.io.
-XCFun can now be installed in a [Spack](https://spack.io) environment:
https://xcfun.readthedocs.io/en/latest/using.html#installing-using-spack
+XCFun can be installed with popular package managers:
+ - [Spack](https://spack.io):
https://xcfun.readthedocs.io/en/latest/using.html#installing-using-spack
+ - [Conda](https://docs.conda.io):
https://xcfun.readthedocs.io/en/latest/using.html#installing-using-conda
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/cmake/autocmake.yml
new/xcfun-2.1.0/cmake/autocmake.yml
--- old/xcfun-2.0.2/cmake/autocmake.yml 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/cmake/autocmake.yml 2020-09-18 14:14:48.000000000 +0200
@@ -3,7 +3,7 @@
# adapt the following lines and expand
name: XCFun
-min_cmake_version: 3.11
+min_cmake_version: 3.14
setup_script: setup
url_root: https://github.com/coderefinery/autocmake/raw/master/
default_build_type: Debug
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/cmake/custom/xcfun.cmake
new/xcfun-2.1.0/cmake/custom/xcfun.cmake
--- old/xcfun-2.0.2/cmake/custom/xcfun.cmake 2020-07-15 18:31:29.000000000
+0200
+++ new/xcfun-2.1.0/cmake/custom/xcfun.cmake 2020-09-18 14:14:48.000000000
+0200
@@ -23,17 +23,12 @@
set(XCFUN_MAX_ORDER 6 CACHE STRING "Maximum order of derivatives of the
exchange-correlation kernel" FORCE)
endif()
-set(PROJECT_VERSION 2.0.2)
+set(PROJECT_VERSION 2.1.0)
set(PROJECT_VERSION_MAJOR 2)
-set(PROJECT_VERSION_MINOR 0)
-set(PROJECT_VERSION_PATCH 2)
+set(PROJECT_VERSION_MINOR 1)
+set(PROJECT_VERSION_PATCH 0)
-if(WIN32 AND NOT CYGWIN)
- set(DEF_INSTALL_CMAKEDIR CMake)
-else()
- set(DEF_INSTALL_CMAKEDIR share/cmake/${PROJECT_NAME})
-endif()
-set(CMAKECONFIG_INSTALL_DIR ${DEF_INSTALL_CMAKEDIR} CACHE PATH "Installation
directory for CMake files")
+set(CMAKECONFIG_INSTALL_DIR share/cmake/${PROJECT_NAME} CACHE PATH
"Installation directory for CMake files")
add_subdirectory(${PROJECT_SOURCE_DIR}/api)
add_subdirectory(${PROJECT_SOURCE_DIR}/src)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/docs/conf.py new/xcfun-2.1.0/docs/conf.py
--- old/xcfun-2.0.2/docs/conf.py 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/docs/conf.py 2020-09-18 14:14:48.000000000 +0200
@@ -25,7 +25,7 @@
author = 'Ulf Ekström and contributors'
# The full version, including alpha/beta/rc tags
-release = '2.0.2'
+release = '2.1.0'
# -- General configuration ---------------------------------------------------
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/docs/using.rst
new/xcfun-2.1.0/docs/using.rst
--- old/xcfun-2.0.2/docs/using.rst 2020-07-15 18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/docs/using.rst 2020-09-18 14:14:48.000000000 +0200
@@ -32,6 +32,18 @@
spack install xcfun
+Installing using Conda
+----------------------
+
+XCFun can be installed in a `Conda
+<https://docs.conda.io/>`_ environment with::
+
+ conda create -n myenv xcfun -c conda-forge
+ conda activate myenv
+
+The package is built with derivatives up to 8th order and includes the Python
bindings.
+
+
.. _integration:
Integration with your build system
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/examples/CXX_host/CMakeLists.txt
new/xcfun-2.1.0/examples/CXX_host/CMakeLists.txt
--- old/xcfun-2.0.2/examples/CXX_host/CMakeLists.txt 2020-07-15
18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/examples/CXX_host/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.11)
+cmake_minimum_required(VERSION 3.14)
project(CXX_host LANGUAGES CXX)
@@ -16,7 +16,7 @@
FetchContent_Declare(xcfun_sources
QUIET
URL
- https://github.com/dftlibs/xcfun/archive/v2.0.2.tar.gz
+ https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
)
FetchContent_GetProperties(xcfun_sources)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/examples/C_host/CMakeLists.txt
new/xcfun-2.1.0/examples/C_host/CMakeLists.txt
--- old/xcfun-2.0.2/examples/C_host/CMakeLists.txt 2020-07-15
18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/examples/C_host/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.11)
+cmake_minimum_required(VERSION 3.14)
project(C_host LANGUAGES C)
@@ -16,7 +16,7 @@
FetchContent_Declare(xcfun_sources
QUIET
URL
- https://github.com/dftlibs/xcfun/archive/v2.0.2.tar.gz
+ https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
)
FetchContent_GetProperties(xcfun_sources)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/examples/Fortran_host/CMakeLists.txt
new/xcfun-2.1.0/examples/Fortran_host/CMakeLists.txt
--- old/xcfun-2.0.2/examples/Fortran_host/CMakeLists.txt 2020-07-15
18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/examples/Fortran_host/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.11)
+cmake_minimum_required(VERSION 3.14)
project(Fortran_host LANGUAGES Fortran)
@@ -12,7 +12,7 @@
FetchContent_Declare(xcfun_sources
QUIET
URL
- https://github.com/dftlibs/xcfun/archive/v2.0.2.tar.gz
+ https://github.com/dftlibs/xcfun/archive/v2.1.0.tar.gz
)
FetchContent_GetProperties(xcfun_sources)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/python/CMakeLists.txt
new/xcfun-2.1.0/python/CMakeLists.txt
--- old/xcfun-2.0.2/python/CMakeLists.txt 2020-07-15 18:31:29.000000000
+0200
+++ new/xcfun-2.1.0/python/CMakeLists.txt 2020-09-18 14:14:48.000000000
+0200
@@ -1,4 +1,4 @@
-pybind11_add_module(_xcfun MODULE THIN_LTO
+pybind11_add_module(_xcfun THIN_LTO
export_xcfun.cpp
)
@@ -23,8 +23,6 @@
set_target_properties(_xcfun
PROPERTIES
- PREFIX "${PYTHON_MODULE_PREFIX}"
- SUFFIX "${PYTHON_MODULE_EXTENSION}"
MACOSX_RPATH ON
SKIP_BUILD_RPATH OFF
BUILD_WITH_INSTALL_RPATH OFF
@@ -37,11 +35,12 @@
)
foreach(_f __init__.py xcfun.py)
- add_custom_target(symlink_${_f} ALL
- COMMAND
- ${CMAKE_COMMAND} -E create_symlink
+ file(
+ CREATE_LINK
${CMAKE_CURRENT_SOURCE_DIR}/${_f}
${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}/${_f}
+ COPY_ON_ERROR
+ SYMBOLIC
)
endforeach()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/CMakeLists.txt
new/xcfun-2.1.0/src/functionals/CMakeLists.txt
--- old/xcfun-2.0.2/src/functionals/CMakeLists.txt 2020-07-15
18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/src/functionals/CMakeLists.txt 2020-09-18
14:14:48.000000000 +0200
@@ -51,6 +51,16 @@
${CMAKE_CURRENT_SOURCE_DIR}/revtpssc.cpp
${CMAKE_CURRENT_SOURCE_DIR}/revtpssx.cpp
${CMAKE_CURRENT_SOURCE_DIR}/rpbex.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/rSCANc.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/rSCANx.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/r2SCANc.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/r2SCANx.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/r4SCANc.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/r4SCANx.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/rppSCANc.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/rppSCANx.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/SCANc.cpp
+ ${CMAKE_CURRENT_SOURCE_DIR}/SCANx.cpp
${CMAKE_CURRENT_SOURCE_DIR}/slaterx.cpp
${CMAKE_CURRENT_SOURCE_DIR}/spbec.cpp
${CMAKE_CURRENT_SOURCE_DIR}/tfk.cpp
@@ -80,6 +90,7 @@
revtpssc_eps.hpp
revtpssx_eps.hpp
slater.hpp
+ SCAN_like_eps.hpp
tpssc_eps.hpp
tpssx_eps.hpp
vwn.hpp
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/SCAN_like_eps.hpp
new/xcfun-2.1.0/src/functionals/SCAN_like_eps.hpp
--- old/xcfun-2.0.2/src/functionals/SCAN_like_eps.hpp 1970-01-01
01:00:00.000000000 +0100
+++ new/xcfun-2.1.0/src/functionals/SCAN_like_eps.hpp 2020-09-18
14:14:48.000000000 +0200
@@ -0,0 +1,520 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "config.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+#include "pw92eps.hpp"
+
+/*! Common code for SCAN and SCAN-like functionals
+ *
+ * Implemented by James Furness,
+ *
+ * SCAN - J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115,
036402
+ * (2015) rSCAN - A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101
(2019)
+ * r2SCAN - J Furness, A Kaplan, J Ning, J Perdew, & J Sun; J. Chem. Phys.
Lett.;
+ * Accepted (DOI: 10.1021/acs.jpclett.0c02405)
+ *
+ * The r++SCAN (aka "rppSCAN") and r4SCAN functionals are relatives of
r2SCAN. They
+ * are not recommended for general use.
+ *
+ * r++SCAN, r4SCAN - J Furness, A Kaplan, J Ning, J Perdew, & J Sun; in
preparation.
+ */
+
+namespace SCAN_eps {
+template <class num>
+static num get_SCAN_Fx(const num,
+ const num,
+ const num,
+ const int,
+ const int,
+ const int);
+template <class num>
+static num SCAN_X_Fx(const num, const num, const parameter, const int, const
int);
+template <class num>
+static num r2SCAN_C(const densvars<num> &, const int, const int, const int);
+template <class num>
+static num scan_ec0(const num,
+ const num,
+ const num,
+ const parameter,
+ const parameter,
+ const parameter);
+template <class num>
+static num lda_0(const num, const parameter, const parameter, const parameter);
+template <class num>
+static num scan_ec1(const num,
+ const num,
+ const num,
+ const parameter[8],
+ const parameter,
+ const parameter,
+ const parameter,
+ const parameter,
+ const int);
+template <class num>
+static void get_lsda1(const num, const num, const num, num &, num &);
+template <class num>
+static void gcor2(const parameter[6], const num, const num, num &, num &);
+
+template <class num> static num fx_unif(const num & d) {
+ return (-0.75 * pow(3 / PI, 1.0 / 3.0)) * pow(d, 4.0 / 3.0);
+}
+
+template <class num>
+static num get_SCAN_Fx(const num d_n,
+ const num d_g,
+ const num d_tau,
+ const int IALPHA,
+ const int IINTERP,
+ const int IDELFX) {
+ const parameter ETA = 1.0e-3;
+ const parameter TAU_R = 1.0e-4;
+ const parameter A_REG = 1.0e-3;
+
+ num tauw = d_g / (8.0 * d_n);
+
+ num tauUnif = 0.0;
+ if (IALPHA == 1) {
+ tauUnif = ((3.0 / 10.0) * pow(3 * PI2, 2.0 / 3.0) * pow(d_n, 5.0 / 3.0)) +
TAU_R;
+ } else {
+ tauUnif = (0.3 * pow(3 * PI2, 2.0 / 3.0) * pow(d_n, 5.0 / 3.0));
+ }
+
+ num alpha = 0.0;
+ if (IALPHA == 0) {
+ // alpha (SCAN)
+ if (abs(d_tau - tauw) > 1.0e-14) {
+ alpha = (d_tau - tauw) / tauUnif;
+ }
+
+ } else if (IALPHA == 1) {
+ // alpha' (rSCAN)
+ alpha = (d_tau - tauw) / tauUnif;
+ alpha = pow(alpha, 3) / (pow2(alpha) + A_REG);
+
+ } else if (IALPHA == 2) {
+ // \bar{alpha} (r2SCAN, r4SCAN)
+ if (abs(d_tau - tauw) > 1.0e-14) {
+ alpha = (d_tau - tauw) / (tauUnif + ETA * tauw);
+ }
+
+ } else {
+ // Unknown IALPHA choice
+ printf("ERROR: Unknown IALPHA %d\n", IALPHA);
+ }
+
+ num s = 0.0;
+ if (abs(d_g) > 1.0e-16) {
+ s = sqrt(d_g) /
+ (2.0 * pow(3.0 * PI2, 1.0 / 3.0) * pow(d_n, 4.0 / 3.0)); // Eq. (4)
+ };
+
+ num Fx = SCAN_X_Fx(s, alpha, ETA, IINTERP, IDELFX);
+
+ return Fx;
+}
+
+template <class num>
+static num SCAN_X_Fx(const num s,
+ const num alpha,
+ const parameter ETA,
+ const int IINTERP,
+ const int IDELFX) {
+ const parameter A1 = 4.9479;
+ const parameter K1 = 0.065;
+ const parameter K0 = 0.174;
+ const parameter MU = 10.0 / 81.0;
+
+ const parameter IE_PARAMS[8] = {1.0,
+ -0.667,
+ -0.4445555,
+ -0.663086601049,
+ 1.451297044490,
+ -0.887998041597,
+ 0.234528941479,
+ -0.023185843322};
+ const parameter CFX1 = 0.667;
+ const parameter CFX2 = 0.8;
+ const parameter CFDX1 = 1.24;
+
+ const parameter D_DAMP2 = 0.361;
+ const parameter DX_DAMP4_P = 0.232;
+ const parameter DX_DAMP4_A = 0.232;
+ const parameter B1 = 0.156632;
+ const parameter B2 = 0.12083;
+ const parameter B3 = 0.5;
+ const parameter B4 = MU * MU / K1 - 0.112654;
+
+ const parameter ALPHA_GE = 20.0 / 27.0 + ETA * 5.0 / 3.0;
+
+ // Interpolation function
+ num oma = 1.0 - alpha;
+ num ief = 0.0;
+ if (IINTERP == 0) {
+ // SCAN
+ if (alpha < 1.0) {
+ ief = exp(-CFX1 * alpha / oma);
+ } else {
+ ief = -CFDX1 * exp(CFX2 / oma);
+ }
+ } else if (IINTERP == 1) {
+ // rSCAN
+ if (alpha < 1.0e-13) {
+ ief = exp(-CFX1 * alpha / oma);
+ } else if (alpha < 2.5) {
+ for (int i = 0; i < 8; i++) {
+ ief += IE_PARAMS[i] * pow(alpha, i);
+ }
+ } else {
+ ief = -CFDX1 * exp(CFX2 / oma);
+ }
+ } else {
+ printf("ERROR: Unknown IINTERP %d\n", IINTERP);
+ }
+
+ // Single orbital enhancement
+ num h0x = 1.0 + K0;
+
+ // Slowly varying enhancement
+ num p = s * s;
+ num del_f2 = 0.0;
+ num C2 = 0.0;
+ num h1x = 0.0;
+
+ if (IDELFX == 0) {
+ // 2nd and 4th order gradient expansion corrections for SCAN interpolation
+ num wfac = B4 * pow2(p) * exp(-B4 * p / MU);
+ num vfac = B1 * p + B2 * oma * exp(-B3 * pow2(oma));
+ num yfac = MU * p + wfac + pow2(vfac);
+
+ h1x = 1.0 + K1 - K1 / (1.0 + yfac / K1);
+ } else if (IDELFX == 1 || IDELFX == 2) {
+ // 2nd order GE corrections for rSCAN interpolation
+ for (int i = 1; i < 8; i++) {
+ del_f2 += i * IE_PARAMS[i];
+ }
+ C2 = -del_f2 * (1.0 - h0x);
+
+ num damp = exp(-pow2(p) / pow(D_DAMP2, 4));
+ h1x = 1.0 + K1 - K1 / (1.0 + p * (MU + ALPHA_GE * C2 * damp) / K1);
+ } else {
+ printf("ERROR: Unknown IDELFX %d\n", IDELFX);
+ }
+
+ // Scaling correction
+ num gx = 1.0 - exp(-A1 / pow(p, 1.0 / 4.0));
+
+ // 4th order gradient enhancement
+ num del_fx = 0.0;
+ if (IDELFX == 2) {
+ // 4th order correction for rSCAN interpolation (r4SCAN)
+ num eta_term = ETA * 3.0 / 4.0 + 2.0 / 3.0;
+
+ num del_f4 = 0.0;
+ for (int i = 1; i < 8; i++) {
+ del_f4 += i * (i - 1) * IE_PARAMS[i];
+ }
+
+ num C_aa = 73.0 / 5000.0 - 0.5 * del_f4 * (h0x - 1.0);
+ num C_pa = 511.0 / 13500 - 73.0 / 1500.0 * ETA - del_f2 * (ALPHA_GE * C2 +
MU);
+ num C_pp = 146.0 / 2025.0 * pow2(eta_term) - 73.0 / 405.0 * eta_term +
+ pow2(ALPHA_GE * C2 + MU) / K1;
+
+ num order_1 = C2 * (oma - ALPHA_GE * p);
+ num t1 = order_1 + C_aa * pow2(oma) + C_pa * p * oma + C_pp * pow2(p);
+
+ num damp_4_t1 = 2.0 * pow2(alpha) / (1.0 + pow(alpha, 4));
+ num damp_4_t2 =
+ exp(-pow2(oma) / pow2(DX_DAMP4_A) - pow2(p) / pow(DX_DAMP4_P, 4));
+ num damp_4 = damp_4_t1 * damp_4_t2;
+
+ del_fx = t1 * damp_4;
+ }
+
+ num fx = (h1x + ief * (h0x - h1x) + del_fx) * gx;
+
+ return fx;
+}
+
+template <class num>
+static num SCAN_C(const densvars<num> & d,
+ const int IALPHA,
+ const int IINTERP,
+ const int IDELEC) {
+
+ const parameter CFC1 = 0.64;
+ const parameter CFC2 = 1.5;
+ const parameter CFDC1 = 0.7;
+ const parameter IE_PARAMS[8] = {1.0,
+ -0.64,
+ -0.4352,
+ -1.535685604549,
+ 3.061560252175,
+ -1.915710236206,
+ 0.516884468372,
+ -0.051848879792};
+
+ const parameter ETA = 1.0e-3;
+ const parameter TAU_R = 1.0e-4;
+ const parameter A_REG = 1.0e-3;
+
+ const parameter B1C = 0.0285764;
+ const parameter B2C = 0.0889;
+ const parameter B3C = 0.125541;
+
+ num rs = pow(4.0 * PI * d.n / 3.0, -(1.0 / 3.0));
+ num sqrtrs = 0.0;
+ if (abs(rs) > 1.0e-16) {
+ sqrtrs = sqrt(rs);
+ }
+
+ num ds_z = ufunc(d.zeta, 5.0 / 3.0) / 2.0;
+
+ num s = sqrt(d.gnn) / (2.0 * pow(3.0 * PI2, 1.0 / 3.0) * pow(d.n, 4.0 /
3.0));
+
+ num tueg_con = 3.0 / 10.0 * pow(3.0 * PI2, 2.0 / 3.0);
+ num tueg = 0.0;
+ if (IALPHA == 1) {
+ tueg = (tueg_con * pow(d.n, 5.0 / 3.0) + TAU_R) * ds_z;
+ } else {
+ tueg = tueg_con * pow(d.n, 5.0 / 3.0) * ds_z;
+ }
+
+ num tauw = d.gnn / (8.0 * d.n);
+
+ num alpha = 0.0;
+ if (IALPHA == 0) {
+ // alpha (SCAN)
+ if (abs(d.tau - tauw) > 1.0e-14) {
+ alpha = (d.tau - tauw) / tueg;
+ }
+
+ } else if (IALPHA == 1) {
+ // alpha' (rSCAN)
+ alpha = (d.tau - tauw) / tueg;
+ alpha = pow(alpha, 3) / (pow2(alpha) + A_REG);
+
+ } else if (IALPHA == 2) {
+ // \bar{alpha} (r2SCAN, r4SCAN)
+ if (abs(d.tau - tauw) > 1.0e-14) {
+ alpha = (d.tau - tauw) / (tueg + ETA * tauw);
+ }
+
+ } else {
+ // Unknown IALPHA choice
+ printf("ERROR: Unknown IALPHA %d\n", IALPHA);
+ }
+
+ // Interpolation function
+ num oma = 1.0 - alpha;
+ num ief = 0.0;
+ if (IINTERP == 0) {
+ // SCAN
+ if (alpha < 1.0) {
+ ief = exp(-CFC1 * alpha / oma);
+ } else {
+ ief = -CFDC1 * exp(CFC2 / oma);
+ }
+ } else if (IINTERP == 1) {
+ // rSCAN
+ if (alpha < 1.0e-13) {
+ ief = exp(-CFC1 * alpha / oma);
+ } else if (alpha < 2.5) {
+ for (int i = 0; i < 8; i++) {
+ ief += IE_PARAMS[i] * pow(alpha, i);
+ }
+ } else {
+ ief = -CFDC1 * exp(CFC2 / oma);
+ }
+ } else {
+ printf("ERROR: Unknown IINTERP %d\n", IINTERP);
+ }
+
+ num ec0 = scan_ec0(rs, s, d.zeta, B1C, B2C, B3C);
+ num ec1 = scan_ec1(rs, s, d.zeta, IE_PARAMS, ETA, B1C, B2C, B3C, IDELEC);
+
+ num eps_c = (ec1 + ief * (ec0 - ec1)) * d.n;
+
+ return eps_c;
+}
+
+template <class num>
+static num scan_ec0(const num rs,
+ const num s,
+ const num zeta,
+ const parameter B1C,
+ const parameter B2C,
+ const parameter B3C) {
+ const parameter CHI_LD = 0.12802585262625815;
+
+ num eclda = lda_0(rs, B1C, B2C, B3C);
+
+ num dx_z = ufunc(zeta, 4.0 / 3.0) / 2.0;
+ num gc_z = (1.0 - 2.363 * (dx_z - 1.0)) * (1 - pow(zeta, 12));
+
+ num w0 = exp(-eclda / B1C) - 1.0;
+
+ num ginf = 1.0 / pow(1.0 + 4.0 * CHI_LD * s * s, 1.0 / 4.0);
+
+ num h0 = B1C * log(1.0 + w0 * (1.0 - ginf));
+
+ return (eclda + h0) * gc_z;
+}
+
+template <class num>
+static num lda_0(const num rs,
+ const parameter B1C,
+ const parameter B2C,
+ const parameter B3C) {
+
+ return -B1C / (1.0 + B2C * sqrt(rs) + B3C * rs);
+}
+
+template <class num>
+static num scan_ec1(const num rs,
+ const num s,
+ const num zeta,
+ const parameter IE_PARAMS[8],
+ const parameter ETA,
+ const parameter B1C,
+ const parameter B2C,
+ const parameter B3C,
+ const int IDELEC) {
+ const parameter BETA_MB = 0.066725;
+ const parameter AFACTOR = 0.1;
+ const parameter BFACTOR = 0.1778;
+ const parameter GAMMA = 0.031090690869655;
+ const parameter AFIX_T = sqrt(PI / 4.0) * pow(9.0 * PI / 4.0, 1.0 / 6.0);
+ const parameter D_DAMP2 = 0.361;
+
+ num dx_z = ufunc(zeta, 4.0 / 3.0) / 2.0;
+ num gc_z = (1.0 - 2.363 * (dx_z - 1.0)) * (1 - pow(zeta, 12));
+ num phi = ufunc(zeta, 2.0 / 3.0) / 2.0;
+ num phi3 = pow(phi, 3);
+
+ num sqrtrs = sqrt(rs);
+
+ num eclda0 = lda_0(rs, B1C, B2C, B3C);
+
+ num eclsda1 = 0.0;
+ num d_eclsda1_drs = 0.0;
+ get_lsda1(rs, sqrtrs, zeta, eclsda1, d_eclsda1_drs);
+
+ num t = AFIX_T * s / (sqrtrs * phi);
+
+ num w1 = exp(-eclsda1 / (GAMMA * phi3)) - 1.0;
+
+ num beta = BETA_MB * (1.0 + AFACTOR * rs) / (1.0 + BFACTOR * rs);
+ num y = beta / (GAMMA * w1) * pow2(t);
+
+ num del_y = 0.0;
+ if (IDELEC == 0) {
+ // No correction for 2nd order GE in correlation (SCAN)
+ del_y = 0.0;
+ } else if (IDELEC == 1 || IDELEC == 2) {
+ // correcting terms for 2nd order GE with rSCAN interpolation
+ // Note that IDELEC = 1 is identical to 2
+
+ num p = s * s;
+ num ds_z = ufunc(zeta, 5.0 / 3.0) / 2.0;
+
+ num del_f2 = 0.0;
+ for (int i = 1; i < 8; i++) {
+ del_f2 += i * IE_PARAMS[i];
+ }
+
+ num eclsda0 = eclda0 * gc_z;
+ num d_eclsda0_drs = gc_z * (B3C + B2C / (2.0 * sqrtrs)) * pow2(eclda0) /
B1C;
+
+ num t1 = del_f2 / (27.0 * GAMMA * ds_z * phi3 * w1);
+ num t2 = 20.0 * rs * (d_eclsda0_drs - d_eclsda1_drs);
+ num t3 = 45.0 * ETA * (eclsda0 - eclsda1);
+
+ num k = t1 * (t2 - t3);
+
+ num damp = exp(-pow2(p) / pow(D_DAMP2, 4));
+
+ del_y = k * p * damp;
+ } else {
+ printf("ERROR: Unrecognised IDELEC %d\n", IDELEC);
+ }
+
+ num g_y = 1.0 / pow(1.0 + 4.0 * (y - del_y), 1.0 / 4.0);
+
+ num h1 = GAMMA * phi3 * log(1.0 + w1 * (1.0 - g_y));
+
+ return eclsda1 + h1;
+}
+
+template <class num>
+static void get_lsda1(const num rs,
+ const num sqrtrs,
+ const num zeta,
+ num & eclda1,
+ num & d_eclda1_drs) {
+ const parameter GAM = 0.51984209978974632953442121455650;
+ const parameter FZZ = 8.0 / (9.0 * GAM);
+ const parameter p_eu[6] = {
+ 0.03109070, 0.213700, 7.59570, 3.58760, 1.63820, 0.492940};
+ const parameter p_ep[6] = {
+ 0.015545350, 0.205480, 14.11890, 6.19770, 3.36620, 0.625170};
+ const parameter p_alfm[6] = {
+ 0.01688690, 0.111250, 10.3570, 3.62310, 0.880260, 0.496710};
+
+ num eu = 0.0;
+ num deudrs = 0.0;
+ gcor2(p_eu, rs, sqrtrs, eu, deudrs);
+ num ep = 0.0;
+ num depdrs = 0.0;
+ gcor2(p_ep, rs, sqrtrs, ep, depdrs);
+ num alfm = 0.0;
+ num dalfmdrs = 0.0;
+ gcor2(p_alfm, rs, sqrtrs, alfm, dalfmdrs);
+
+ num z3 = pow(zeta, 3);
+ num z4 = zeta * z3;
+
+ num f = (ufunc(zeta, 4.0 / 3.0) - 2.0) / GAM;
+
+ eclda1 = eu * (1.0 - f * z4) + ep * f * z4 - alfm * f * (1.0 - z4) / FZZ;
+ d_eclda1_drs =
+ (1.0 - z4 * f) * deudrs + z4 * f * depdrs - (1.0 - z4) * f * dalfmdrs /
FZZ;
+ return;
+}
+
+template <class num>
+static void gcor2(const parameter P[6],
+ const num rs,
+ const num sqrtrs,
+ num & GG,
+ num & GGRS) {
+ enum IDX { A, A1, B1, B2, B3, B4 };
+
+ num Q0 = -2.0 * P[A] * (1.0 + P[A1] * rs);
+ num Q0RS = -2.0 * P[A] * P[A1];
+
+ num Q1 = 2.0 * P[A] * sqrtrs *
+ (P[B1] + sqrtrs * (P[B2] + sqrtrs * (P[B3] + P[B4] * sqrtrs)));
+ num Q1RS = P[A] * (2.0 * P[B2] + P[B1] / sqrtrs + 3.0 * P[B3] * sqrtrs +
+ 4.0 * P[B4] * rs);
+
+ num Q2 = log(1.0 + 1.0 / Q1);
+ num Q2RS = -Q1RS / ((1.0 + 1.0 / Q1) * pow2(Q1));
+
+ GG = Q0 * Q2;
+ GGRS = Q0 * Q2RS + Q2 * Q0RS;
+ return;
+}
+} // namespace SCAN_eps
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/SCANc.cpp
new/xcfun-2.1.0/src/functionals/SCANc.cpp
--- old/xcfun-2.0.2/src/functionals/SCANc.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/SCANc.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,43 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num SCANC(const densvars<num> & d) {
+ num eps_c = SCAN_eps::SCAN_C(d, 0, 0, 0);
+
+ return eps_c;
+}
+
+FUNCTIONAL(XC_SCANC) = {
+ "SCAN correlation functional",
+ "SCAN correlation functional.\n"
+ "J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402
(2015)."
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(SCANC) XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-7.42689151900e-03,
+ -1.91882337268e-02,
+ -6.34666733088e-02,
+ 1.08870558794e-02,
+ 2.17741117588e-02,
+ 1.08870558794e-02,
+ -1.76437503720e-02,
+ -1.76437503720e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/SCANx.cpp
new/xcfun-2.1.0/src/functionals/SCANx.cpp
--- old/xcfun-2.0.2/src/functionals/SCANx.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/SCANx.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,49 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num SCANX(const densvars<num> & d) {
+ num Fx_a;
+ num Fx_b;
+ Fx_a = SCAN_eps::get_SCAN_Fx(2.0 * d.a, 4.0 * d.gaa, 2.0 * d.taua, 0, 0, 0);
+ num epsxunif_a = SCAN_eps::fx_unif(2 * d.a);
+ Fx_b = SCAN_eps::get_SCAN_Fx(2.0 * d.b, 4.0 * d.gbb, 2.0 * d.taub, 0, 0, 0);
+ num epsxunif_b = SCAN_eps::fx_unif(2 * d.b);
+
+ return 0.5 * (Fx_a * epsxunif_a + Fx_b * epsxunif_b);
+}
+
+FUNCTIONAL(XC_SCANX) = {
+ "SCAN exchange functional",
+ "SCAN exchange functional.\n"
+ "Strongly constrained and appropriately normed functional\n"
+ "J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402
(2015)."
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(SCANX) XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-1.62177290711e-01,
+ -8.67282272330e-01,
+ -5.58386982606e-01,
+ -4.08961346066e-02,
+ 0.00000000000e+00,
+ -9.83984390668e-02,
+ 6.55853126427e-02,
+ 5.18444044761e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/aliases.cpp
new/xcfun-2.1.0/src/functionals/aliases.cpp
--- old/xcfun-2.0.2/src/functionals/aliases.cpp 2020-07-15 18:31:29.000000000
+0200
+++ new/xcfun-2.1.0/src/functionals/aliases.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -130,6 +130,11 @@
{"tw",
"von Weizsacker correction to be put in effective potential.",
{{"tw", 1.0}}},
+ {"scan", "Strongly Constrained and Appropriately Normed", {{"scanx", 1.0},
{"scanc", 1.0}}},
+ {"rscan", "regularised Strongly Constrained and Appropriately Normed",
{{"rscanx", 1.0}, {"rscanc", 1.0}}},
+ {"rppscan", "regularised-improved Strongly Constrained and Appropriately
Normed", {{"rppscanx", 1.0}, {"rppscanc", 1.0}}},
+ {"r2scan", "regularised-restored Strongly Constrained and Appropriately
Normed", {{"r2scanx", 1.0}, {"r2scanc", 1.0}}},
+ {"r4scan", "4th order regularised-restored Strongly Constrained and
Appropriately Normed", {{"r4scanx", 1.0}, {"r4scanc", 1.0}}}
};
struct alias_data * xcint_aliases = aliases_array;
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/list_of_functionals.hpp
new/xcfun-2.1.0/src/functionals/list_of_functionals.hpp
--- old/xcfun-2.0.2/src/functionals/list_of_functionals.hpp 2020-07-15
18:31:29.000000000 +0200
+++ new/xcfun-2.1.0/src/functionals/list_of_functionals.hpp 2020-09-18
14:14:48.000000000 +0200
@@ -60,6 +60,16 @@
XC_TPSSX,
XC_REVTPSSC,
XC_REVTPSSX,
+ XC_SCANC,
+ XC_SCANX,
+ XC_RSCANC,
+ XC_RSCANX,
+ XC_RPPSCANC,
+ XC_RPPSCANX,
+ XC_R2SCANC,
+ XC_R2SCANX,
+ XC_R4SCANC,
+ XC_R4SCANX,
XC_PZ81C,
XC_P86C,
XC_P86CORRC,
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/r2SCANc.cpp
new/xcfun-2.1.0/src/functionals/r2SCANc.cpp
--- old/xcfun-2.0.2/src/functionals/r2SCANc.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/r2SCANc.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,44 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num r2SCANC(const densvars<num> & d) {
+ num eps_c = SCAN_eps::SCAN_C(d, 2, 1, 1);
+
+ return eps_c;
+}
+
+FUNCTIONAL(XC_R2SCANC) = {"r2SCAN correlation functional",
+ "r2SCAN correlation functional.\n"
+ "Restored-Regularised SCAN functional\n"
+ "J Furness, A Kaplan, J Ning, J Perdew, & J Sun; J.
Chem. "
+ "Phys. Lett.; Accepted (DOI:
10.1021/acs.jpclett.0c02405)"
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(r2SCANC)
XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-7.52536253477e-03,
+ -1.99923310008e-02,
+ -6.45082284064e-02,
+ 1.10376734989e-02,
+ 2.20753469977e-02,
+ 1.10376734989e-02,
+ -1.76333423096e-02,
+ -1.76333423096e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/r2SCANx.cpp
new/xcfun-2.1.0/src/functionals/r2SCANx.cpp
--- old/xcfun-2.0.2/src/functionals/r2SCANx.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/r2SCANx.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,49 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num r2SCANX(const densvars<num> & d) {
+ num Fx_a;
+ num Fx_b;
+ Fx_a = SCAN_eps::get_SCAN_Fx(2.0 * d.a, 4.0 * d.gaa, 2.0 * d.taua, 2, 1, 1);
+ num epsxunif_a = SCAN_eps::fx_unif(2 * d.a);
+ Fx_b = SCAN_eps::get_SCAN_Fx(2.0 * d.b, 4.0 * d.gbb, 2.0 * d.taub, 2, 1, 1);
+ num epsxunif_b = SCAN_eps::fx_unif(2 * d.b);
+
+ return 0.5 * (Fx_a * epsxunif_a + Fx_b * epsxunif_b);
+}
+
+FUNCTIONAL(XC_R2SCANX) = {"r2SCAN exchange functional",
+ "r2SCAN exchange functional.\n"
+ "Restored-Regularised SCAN functional\n"
+ "J Furness, A Kaplan, J Ning, J Perdew, & J Sun; J.
Chem. "
+ "Phys. Lett.; Accepted (DOI:
10.1021/acs.jpclett.0c02405)"
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(r2SCANX)
XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-1.62076202284e-01,
+ -8.60008389872e-01,
+ -5.57023311096e-01,
+ -3.79265043692e-02,
+ 0.00000000000e+00,
+ -1.04606093722e-01,
+ 5.89149529531e-02,
+ 5.50319523444e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/r4SCANc.cpp
new/xcfun-2.1.0/src/functionals/r4SCANc.cpp
--- old/xcfun-2.0.2/src/functionals/r4SCANc.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/r4SCANc.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,43 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num r4SCANC(const densvars<num> & d) {
+ num eps_c = SCAN_eps::SCAN_C(d, 2, 1, 2);
+
+ return eps_c;
+}
+
+FUNCTIONAL(XC_R4SCANC) = {"r4SCAN correlation functional",
+ "Equivalent to r2SCAN correlation functional.\n"
+ "Restored-Regularised fourt order SCAN functional\n"
+ "J Furness, in preparation"
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(r4SCANC)
XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-7.52536253477e-03,
+ -1.99923310008e-02,
+ -6.45082284064e-02,
+ 1.10376734989e-02,
+ 2.20753469977e-02,
+ 1.10376734989e-02,
+ -1.76333423096e-02,
+ -1.76333423096e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/r4SCANx.cpp
new/xcfun-2.1.0/src/functionals/r4SCANx.cpp
--- old/xcfun-2.0.2/src/functionals/r4SCANx.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/r4SCANx.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,48 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num r4SCANX(const densvars<num> & d) {
+ num Fx_a;
+ num Fx_b;
+ Fx_a = SCAN_eps::get_SCAN_Fx(2.0 * d.a, 4.0 * d.gaa, 2.0 * d.taua, 2, 1, 2);
+ num epsxunif_a = SCAN_eps::fx_unif(2 * d.a);
+ Fx_b = SCAN_eps::get_SCAN_Fx(2.0 * d.b, 4.0 * d.gbb, 2.0 * d.taub, 2, 1, 2);
+ num epsxunif_b = SCAN_eps::fx_unif(2 * d.b);
+
+ return 0.5 * (Fx_a * epsxunif_a + Fx_b * epsxunif_b);
+}
+
+FUNCTIONAL(XC_R4SCANX) = {"r4SCAN exchange functional",
+ "r4SCAN exchange functional.\n"
+ "Restored-Regularised fourth order SCAN functional\n"
+ "J Furness, in preparation"
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(r4SCANX)
XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-1.62076202198e-01,
+ -8.60008367983e-01,
+ -5.57023311096e-01,
+ -3.79265181913e-02,
+ 0.00000000000e+00,
+ -1.04606093722e-01,
+ 5.89149583569e-02,
+ 5.50319523444e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/rSCANc.cpp
new/xcfun-2.1.0/src/functionals/rSCANc.cpp
--- old/xcfun-2.0.2/src/functionals/rSCANc.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/rSCANc.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,44 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num rSCANC(const densvars<num> & d) {
+ num eps_c = SCAN_eps::SCAN_C(d, 1, 1, 0);
+
+ return eps_c;
+}
+
+FUNCTIONAL(XC_RSCANC) = {
+ "rSCAN correlation functional",
+ "rSCAN correlation functional.\n"
+ "Regularised SCAN functional\n"
+ "A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101 (2019)."
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(rSCANC) XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-7.50556494224e-03,
+ -1.96870403236e-02,
+ -6.41852283218e-02,
+ 1.09960132228e-02,
+ 2.19920264457e-02,
+ 1.09960132228e-02,
+ -1.76965520905e-02,
+ -1.76965520905e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/rSCANx.cpp
new/xcfun-2.1.0/src/functionals/rSCANx.cpp
--- old/xcfun-2.0.2/src/functionals/rSCANx.cpp 1970-01-01 01:00:00.000000000
+0100
+++ new/xcfun-2.1.0/src/functionals/rSCANx.cpp 2020-09-18 14:14:48.000000000
+0200
@@ -0,0 +1,49 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num rSCANX(const densvars<num> & d) {
+ num Fx_a;
+ num Fx_b;
+ Fx_a = SCAN_eps::get_SCAN_Fx(2.0 * d.a, 4.0 * d.gaa, 2.0 * d.taua, 1, 1, 0);
+ num epsxunif_a = SCAN_eps::fx_unif(2 * d.a);
+ Fx_b = SCAN_eps::get_SCAN_Fx(2.0 * d.b, 4.0 * d.gbb, 2.0 * d.taub, 1, 1, 0);
+ num epsxunif_b = SCAN_eps::fx_unif(2 * d.b);
+
+ return 0.5 * (Fx_a * epsxunif_a + Fx_b * epsxunif_b);
+}
+
+FUNCTIONAL(XC_RSCANX) = {
+ "rSCAN exchange functional",
+ "rSCAN exchange functional.\n"
+ "Regularised SCAN functional\n"
+ "A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101 (2019)."
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(rSCANX) XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
+ {-1.62495194787e-01,
+ -8.63571918470e-01,
+ -5.57161075215e-01,
+ -3.59375593614e-02,
+ 0.00000000000e+00,
+ -1.08233529563e-01,
+ 5.72375010611e-02,
+ 5.69395908684e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/rppSCANc.cpp
new/xcfun-2.1.0/src/functionals/rppSCANc.cpp
--- old/xcfun-2.0.2/src/functionals/rppSCANc.cpp 1970-01-01
01:00:00.000000000 +0100
+++ new/xcfun-2.1.0/src/functionals/rppSCANc.cpp 2020-09-18
14:14:48.000000000 +0200
@@ -0,0 +1,43 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num rppSCANC(const densvars<num> & d) {
+ num eps_c = SCAN_eps::SCAN_C(d, 2, 1, 0);
+
+ return eps_c;
+}
+
+FUNCTIONAL(XC_RPPSCANC) = {"r++SCAN correlation functional",
+ "r++SCAN correlation functional.\n"
+ "Restored-Regularised SCAN functional\n"
+ "J Furness, in preparation"
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(rppSCANC)
XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267,
0.0328},
+ {-7.52313999333e-03,
+ -1.98575241135e-02,
+ -6.43444019823e-02,
+ 1.09821296406e-02,
+ 2.19642592812e-02,
+ 1.09821296406e-02,
+ -1.76156638566e-02,
+ -1.76156638566e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/functionals/rppSCANx.cpp
new/xcfun-2.1.0/src/functionals/rppSCANx.cpp
--- old/xcfun-2.0.2/src/functionals/rppSCANx.cpp 1970-01-01
01:00:00.000000000 +0100
+++ new/xcfun-2.1.0/src/functionals/rppSCANx.cpp 2020-09-18
14:14:48.000000000 +0200
@@ -0,0 +1,48 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
+#include "SCAN_like_eps.hpp"
+#include "constants.hpp"
+#include "functional.hpp"
+
+template <class num> static num rppSCANX(const densvars<num> & d) {
+ num Fx_a;
+ num Fx_b;
+ Fx_a = SCAN_eps::get_SCAN_Fx(2.0 * d.a, 4.0 * d.gaa, 2.0 * d.taua, 2, 1, 0);
+ num epsxunif_a = SCAN_eps::fx_unif(2 * d.a);
+ Fx_b = SCAN_eps::get_SCAN_Fx(2.0 * d.b, 4.0 * d.gbb, 2.0 * d.taub, 2, 1, 0);
+ num epsxunif_b = SCAN_eps::fx_unif(2 * d.b);
+
+ return 0.5 * (Fx_a * epsxunif_a + Fx_b * epsxunif_b);
+}
+
+FUNCTIONAL(XC_RPPSCANX) = {"r++SCAN exchange functional",
+ "r++SCAN exchange functional.\n"
+ "Early Restored-Regularised SCAN functional\n"
+ "J Furness, in preparation"
+ "Implemented by James Furness (@JFurness1)\n",
+ XC_DENSITY | XC_GRADIENT | XC_KINETIC,
+ ENERGY_FUNCTION(rppSCANX)
XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
+ XC_PARTIAL_DERIVATIVES,
+ 1,
+ 1e-11,
+ {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267,
0.0328},
+ {-1.62422140833e-01,
+ -8.63058918283e-01,
+ -5.58294304642e-01,
+ -3.58443838214e-02,
+ 0.00000000000e+00,
+ -9.88320884046e-02,
+ 5.70095454667e-02,
+ 5.20592592676e-02}};
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/src/version_info.hpp
new/xcfun-2.1.0/src/version_info.hpp
--- old/xcfun-2.0.2/src/version_info.hpp 2020-07-15 18:31:29.000000000
+0200
+++ new/xcfun-2.1.0/src/version_info.hpp 2020-09-18 14:14:48.000000000
+0200
@@ -16,8 +16,8 @@
namespace xcfun {
constexpr auto PROJECT_VERSION_MAJOR = 2;
-constexpr auto PROJECT_VERSION_MINOR = 0;
-constexpr auto PROJECT_VERSION_PATCH = 2;
+constexpr auto PROJECT_VERSION_MINOR = 1;
+constexpr auto PROJECT_VERSION_PATCH = 0;
constexpr auto XCFun_VERSION =
((PROJECT_VERSION_MAJOR << 16) | PROJECT_VERSION_MINOR |
PROJECT_VERSION_PATCH);
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/xcfun-2.0.2/tests/CMakeLists.txt
new/xcfun-2.1.0/tests/CMakeLists.txt
--- old/xcfun-2.0.2/tests/CMakeLists.txt 2020-07-15 18:31:29.000000000
+0200
+++ new/xcfun-2.1.0/tests/CMakeLists.txt 2020-09-18 14:14:48.000000000
+0200
@@ -21,11 +21,12 @@
test_xcfun.py
)
foreach(_file IN LISTS _pytest_files)
- add_custom_target(symlink_${_file} ALL
- COMMAND
- ${CMAKE_COMMAND} -E create_symlink
+ file(
+ CREATE_LINK
${CMAKE_CURRENT_SOURCE_DIR}/${_file}
${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}/../${_file}
+ COPY_ON_ERROR
+ SYMBOLIC
)
endforeach()
