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dftlibs
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xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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Adding non-collinear functionals
#169
sunqm
opened
1 year ago
1
Fix B3LYP functional, which is supposed to use VWN(RPA) not VWN5.
#168
susilehtola
opened
1 year ago
1
B3LYP is wrong
#167
susilehtola
opened
1 year ago
0
Add pytest dependency
#166
q-posev
closed
1 year ago
6
can I get the derivative on the density matrix?
#165
wesley-stone
opened
2 years ago
1
Fix description of comment of XCFUN_REF_PBEX_MU
#164
susilehtola
closed
1 year ago
3
Irreproducible results
#163
susilehtola
opened
2 years ago
2
Decrease P86C fudge factor from 1e-12 to DBL_EPSILON.
#162
susilehtola
closed
2 years ago
1
P86C is incorrect
#161
susilehtola
closed
2 years ago
1
Fix reference for P86C
#160
susilehtola
closed
2 years ago
1
Fix comments and error messages for energy functions
#159
susilehtola
closed
2 years ago
1
Add error message in static_assert
#158
robertodr
closed
2 years ago
0
Compiler error brx.cpp
#157
levineds
closed
2 years ago
1
Use GHA for Windows testing too
#156
robertodr
opened
3 years ago
2
Patch py::array_t CTOR usage
#155
robertodr
closed
3 years ago
4
Always use a temporary of large enough size
#154
robertodr
closed
3 years ago
4
Fix potential array overflow in brx.cpp
#153
susilehtola
closed
3 years ago
3
xcfun does not build on 32-bit architectures
#152
susilehtola
closed
3 years ago
14
Array overflow in xcfun 2.1.1
#151
susilehtola
closed
3 years ago
22
Implementing a new functional on a basis of Slater exchange
#150
alexmir18
closed
3 years ago
3
Fix pitch values in xcfun_eval_vec/xcfun.f90
#149
AndHessel
closed
3 years ago
1
Fortran interface: xcfun_eval_vec uses wrong pitch values
#148
AndHessel
closed
3 years ago
4
Prepare release 2.1.1
#147
robertodr
closed
3 years ago
1
fixed grad reg for SCAN functionals, calculate p directly
#146
JFurness1
closed
3 years ago
0
Move to GitHub actions
#145
robertodr
closed
3 years ago
2
SCAN functionals return NaN values for small density gradients
#144
fishjojo
closed
3 years ago
11
Miscellaneous fixes
#143
robertodr
closed
4 years ago
0
Prepare release 2.1.0
#142
robertodr
closed
4 years ago
4
metaGGA functionals not usable through the Python bindings
#141
robertodr
opened
4 years ago
4
R2scan
#140
JFurness1
closed
4 years ago
14
[openSUSE] W: shared-lib-calls-exit from RPMLINT
#139
kevinsmia1939
opened
4 years ago
8
Prepare release
#138
robertodr
closed
4 years ago
0
Prepare release for version 2.0.2
#137
robertodr
closed
4 years ago
0
Update C++ example to use v2.0.1
#136
robertodr
closed
4 years ago
0
Update C example to use v2.0.1
#135
robertodr
closed
4 years ago
0
fix for spin-polarized VWN3; closes #132
#134
bast
closed
4 years ago
1
in Fortran host example use v2.0.1
#133
bast
closed
4 years ago
1
VWN3 Open-Shell could not reproduce Gaussian form of VWN3
#132
ajz34
closed
4 years ago
6
Functional (or its derivative) value inflates when rho (or sigma/gamma) very close to zero
#131
ajz34
closed
4 years ago
2
Remove DEBUG_POSTFIX
#130
robertodr
closed
4 years ago
1
Final updates before release
#129
robertodr
closed
4 years ago
0
Add .zenodo.json, remove AUTHORS.md, make title consistent
#128
bast
closed
4 years ago
0
Add Windows pipeline
#127
robertodr
closed
4 years ago
1
Final cleanup for v2.0.0
#126
robertodr
closed
4 years ago
3
Add .zenodo.json to give Zenodo clearly defined metadata
#125
bast
closed
4 years ago
1
No more warnings
#124
robertodr
closed
4 years ago
3
fix broken link
#123
bast
closed
4 years ago
0
show how to install with Spack; closes #120
#122
bast
closed
4 years ago
0
update AUTHORS.md; closes #119
#121
bast
closed
4 years ago
0
XCFun as a Spack package
#120
robertodr
closed
4 years ago
3
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