QDOnuclei #122
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QDOnuclei #122
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…s. Also, added direct routines for efield and harmonic integrals (#120, solved) Changed configure to allow for custom executable names. The default name is now set to openlowdin (solving #38) Encountered two issues when compiling the program with ifx. The integral transformation was not working when more than 98 basis functions were requested (#121, solved). The external potential sometimes was not loading.
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Mar 13, 2025
Fixed a Nan printing because one variable in potential energy was not initiallized
… time in the github actions
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jacharrym
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Mar 14, 2025
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Mostly small issues that appeared after the last merge with the intel compiler. I'm not sure about the integral transformation change