libcint
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sunqm
general GTO integrals for quantum chemistry
In this line: (and line 196) https://github.com/sunqm/libcint/blob/1431b64f7678833601ad3ca016435d0355c31437/CMakeLists.txt#L195 according to cmake's doc: https://cmake.org/cmake/help/latest/command/install.html#index-0-manual:cpack(1) : > As absolute paths do not work with the cmake --install command's [--prefix](https://cmake.org/cmake/help/latest/manual/cmake.1.html#cmdoption-cmake--install-0) option, or with the...
as title suggest, [include guard](https://en.wikipedia.org/wiki/Include_guard) should be added. Though not standard, adding a `#pragma once` should be enough for recent compilers' preprocessor.
Dear maintainer: I wonder if I can initialize one `CINTOpt* opt` in the main thread and share it in multiple threads?
This PR provides a working Fortran interface using modules and the `iso_c_binding` module to several libcint routines. The point of this work is to have a interface that does not...
Is it possible to calculate the angular momentum integral with libcint? For example, I have highly paramagnetic TM-Complex, where the unpair electrons are localized on metal center, then using that...
I'd like to compute integrals of the form $$ \int \frac{\phi_p(\mathbf{r})}{\vert \mathbf{r} - \mathbf{r}_x \vert} \mathrm{d}\mathbf{r} $$ which is pretty much just an `int1e_rinv` with a single basis function instead...
For cint release 6.1.2 the version in the CMakeLists.txt is wrong, it is still 6.1.1. The attached patch fixes this, but it comes to late for this release. Not sure...
