xcfun
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dftlibs
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
I understand that there is auto-differentiation in the implementation. Can I get the derivative of the xc over the density matrix?
Multi-collinear functional method (https://doi.org/10.1103/PhysRevResearch.5.013036) can produce non-collinear functionals based on regular collinear functionals. I think this is a useful feature for XC functional libraries to support non-collinear DFT calculations. A...
## Description Fixes B3LYP. Closes #167 ## Motivation and Context B3LYP should be B3LYP, not B3LYP5. ## How Has This Been Tested? ## Screenshots (if appropriate): ## Todos * **Developer...
The B3LYP functional functional is wrong in XCFun. The functional uses VWN(RPA) not VWN5. https://doi.org/10.1016/S0009-2614(97)00207-8
XCFun currently relies on compile-time definitions to change functionals' behavior. This means that for instance PBE exchange in two copies of the same version of XCFun may give different results....
As noted in #140, it is not possible to use metaGGA functionals through the high-level Python class `Functional`. One needs to use the pybind11-generated bindings directly: ```python3 # create empty...
Hello, I am trying to package xcfun to openSUSE. https://build.opensuse.org/package/show/home:andythe_great/xcfun I got a warning from RPMLINT as shown below. ``` libxcfun2.x86_64: W: shared-lib-calls-exit /usr/lib64/libxcfun.so.2 exit@GLIBC_2.2.5 This library package calls exit()...
I noticed the range-separated parameter mu=0.4 is hard coded in common_parameters.cpp. This parameter is often set to 0.33 in CAM-B3LYP. Is there any way to modify mu at the runtime?
With #98 in the pipeline, we have new C and Fortran API which are identical and behave (to the extent of my testing and knowledge) exactly the same. The code...