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Hi everyone,
I'm currently working on visualizing 4-component SCF molecular orbitals. I've attempted using both molden and cube file formats, but both seem to require real numbers. Converting compl…
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### What should we add?
The minimum requirements to run relativistic quantum chemistry calculations are as follows.
1. Support for DIRAC and BAGEL software packages by enabling reading relativisti…
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Looking at your code, [here](https://github.com/band-unfolding/bandup/blob/master/src/qe_related_modules/read_qe_wavefunctions_mod.f90#L140) and [here](https://github.com/band-unfolding/bandup/blob/m…
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**Describe the feature you'd like**
It would be nice if the spin expectation values (for `S_x, S_y, S_z`) could be calculated from the HF `QCModel`s.
**Describe what the current code offers in rel…
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Dear pyscf developers,
I'm having some trouble to understand some basics about the gto_evaluate function. I'm performing some tests with the very simple H2 molecule with the contracted STO-3G basis…
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Hello guys,
@andrewdurkiewicz @ion201 @orbeckst So our problem is that we have a PDE to solve which is second ordered in space and first ordered in time. I was thinking that we should use the techn…
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Hello everyone,
My problem concerns the use of ao2mo for the 1 and 2-body matrices with the 'spinor' label.
At first I calculate the atomic integrals through the code:
```
atom = '''H 0 0 0; H 0…
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Applying in sequence two spin_sop operations gives a different result w.r.t. applying the spin_sop operation extracted from sop_tab, e.g. the table which constructs the map of composed symmetry operat…
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Dear PySCF Community,
I am encountering an issue with the calculations of two-electron integrals using the "r_outcore" module, which generates temporary files that are too large for regular disks.…
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As part of my research I have to work with large arrays of multivectors, often they are blades and thus very sparse. Currently I have no really good solution to storage and transmission of these array…