Lori A. Burns
Lori A. Burns
It's not much advertised, but the cc* modules can do some density fitting. In particular, it's found that: * df-cc2 rhf gradients run and equal findif gradients. #2137 * df-ccsd...
## Description Develop stdsuite further for Psi4 and QCDB testing. ## Changelog description * Cfour * parsing for BCCD and BCCD(T) * Gamess * CHANGE saving ROHF MP2 ZAPT quantities...
~At present, this PR is so EFV can oversee proposed changes to #205. It configures, but I haven't tried so much as building the compiler.~ Added 19 Jan - [x]...
I don't need the g12dkh integrals. I was only checking the build and found the below. Possibly something wrong on my end, so posting this to check if they've been...
I haven't investigated much (nor, clearly, worked out the defines), but there may be some header inclusions not quite working for the compiled c++11 interface. Is this in use downstream...
Building a dll on Windows with `BUILD_SHARED_LIBS=ON` works just fine. Both `bin/int2.dll` and `lib/int2.lib` are installed. But when one links to the library like in the hartree-fock++ test case, missing...
Customary and default is to disable the 1-body property derivatives. I'm having difficulties actually enabling them. When I enable 1-body ints and their deriv in config.h like below, it runs...
To be clear: Linux-generated Libint2 library source compiled and run on Windows (or Linux or Mac) works fine. This issue is about _Windows_-generated Libint2 library source compiled and run on...
It would be nice to get Windows testing with Azure set up. And it'd probably be easier to do it outright in your control than for me to set one...
I see you've got an interesting hybrid of libtool and CMake for building the Libint2 compiler and library, respectively. * What's your feeling toward a pure CMake buildsys for the...