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QuantumPackage
Quantum Package : a programming environment for wave function methods
I mainly want to open an issue so that eventually I remember to look into this more. I don't have a lot of useful information yet. I'm running some calculations...
Hello, I am relatively new to using QuantumPackage, and I am encountering an issue during iterative calculations aimed at approximating the Full Configuration Interaction (FCI) energy. Below, I describe my...
Hello, I am trying to run a CASSCF calculation with QP2 in order to compare my results with those obtained from GAMESS. I’m using the following setup to run it:...
The MolPyscfToQPkpts is a Python program which converts the calculation results obtained by PySCF to qpdat.h5 file, but I don't know how to convert the qpdat.h5 to QP2 input to...
This PR completely redesigns the QuantumPackage build system to use standard `make` instead of `ninja`, making the build process more accessible and maintainable while preserving all existing functionality. ## Changes...
QP is has a complicated build process that takes advantage of the `ninja` tool. I would like to change all the building process of the program such that we use...
Dear @scemama, It seems that there is a bug with the csf when using `qp run truncate_wf` before running `qp run fci`. I attached an ezfio where I found the...
I'm running QP on 16 H atoms with a TZ basis, and it stops with this message: cholesky: rank_max reached 5120 3,385E-12 Program exited with code 134. I changed "ao_cholesky_threshold"...
https://github.com/cschpc/hop This facilitates the switching from Nvidia to AMD.
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Quantum Package : a programming environment for wave function methods