Fix for issue 337 #349
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Fix for issue 337 #349
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agoetz
approved these changes
Mar 21, 2024
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The enclosed change should resolve #337. It seems that ifort represent logical true using 255 rather than 1. As a result, when we pass the "is_oshell" flag value from Fortran to C code (https://github.com/merzlab/QUICK/blob/master/src/cuda/gpu.cu#L385-L402), the value in C code was not set properly, and closed shell kernel was invoked for open shell XC calculation (https://github.com/merzlab/QUICK/blob/master/src/cuda/gpu_getxc.cu#L98-L113). Please test and merge.