libcint
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sunqm
general GTO integrals for quantum chemistry
Hi. I am trying to understand the logic behind the way libcint calculates overlap integrals. For example, I am using as test the water molecule in the cc-pVDZ basis (coordinates...
It is of course hinted to in the examples and in code using libcint (Fermi.jl, pyscf), but currently the only place I have found an explanation for why those are...
libcint appears to not follow semantic versioning https://semver.org/, since new functions have been added in patch versions. These would usually be minor versions, instead. It would be good to follow...
Compiling libcint and qcint 4.4.2 gives a GCC warning ``` /home/susi/fedora/qcint/rawhide/qcint-4.4.2/src/eigh.c: In function '_CINTdiagonalize.part.0': /home/susi/fedora/qcint/rawhide/qcint-4.4.2/src/eigh.c:847:14: warning: array subscript -1 is outside array bounds of 'double[289]' [-Warray-bounds] 847 | wgap[-1] =...
This pull request does two things: 1. Rename config.h to cint_config.h in order to avoid name conflicts if another CMake project imports libcint as a module, but also has a...
Throughout many of the previous releases the shared library contained the release version, for example 6.1.1 builds lib/libcint.so.6.1.1 However, 6.1.2 discontinued this trend, and 6.1.2 still builds lib/libcint.so.6.1.1 Is this...
Possibility of using fractional charges with gaussian nuclear model at the same time (new NUC_MOD_OF). To choose between the different cases, a bitmask has been implemented using the last bit...
Hi, I'm currently experimenting with some integrals for implementing [GOSTSHYP](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01212) in `pyscf`. For that, I need to build a custom "fakemol" and basis set, so I've been using pyscf's `fakemol_for_charges`...
I am trying to call cint4c1e using `cint4c1e_sph(buf, shls, atm, natm, bas, nbas, env)` and `cint4c1e_sph(buf, shls, atm, natm, bas, nbas, env, NULL)`, but both versions of this call result...
I am using libcint in a semiempirical Python code that only requires 1-electron integrals. Is there a way to remove the more complicated integrals, or is this just not possible...
