Resonant Inelastic X-ray Spectroscopy (RIXS) Module#4315
Resonant Inelastic X-ray Spectroscopy (RIXS) Module#4315oschuett merged 19 commits intocp2k:masterfrom
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fstein93
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I made some specific comments.
I personally try to reduce the use of POINTERs in Fortran if it is easily possible (less memory leaks, less worries about incorrectly setup pointers, ...). Furthermore, you could also think of dropping the POINTER attributes of your types and allocate them outside their routines such that the creation/release routines are only concerned with the actual basic setup/release of the components of the types.
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I compiled an sdbg myself and found the same leaks. I attach the output of one test |
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@BelizSertcan, did the log that Frederick posted put you on the right track? I know that hunting memory leaks of reference-counted objects can be quite tedious. |
It took me some time to figure the problem was coming from |
This pull request introduces a new module for Resonant Inelastic X-ray Spectroscopy (RIXS), built upon the existing
xas_tdpandtddftmodules. The implementation follows the theoretical framework described in Vaz da Cruz et al.Upcoming work will include extension to roks/uks.