PWDFT/QA/C2_steepest_descent failure

ebylaska / PWDFT

Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software

GNU General Public License v3.0

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Closed ebylaska closed 3 years ago

ebylaska commented 3 years ago

Grid conversion not working for psi.

ebylaska commented 3 years ago

Failing for mapping=1 (i.e. slab mapping) Doesn't fail for mapping=2

ebylaska commented 3 years ago

Also seems to be failing for np=4

ebylaska commented 3 years ago

Fixed bugs in d3db.t_write and d3db.c_write. Still having problems with vpp generation and conversion.

ebylaska commented 3 years ago

There was a memory leak in PGrid.t_unpack. Removing this bug seems to have resolved the problems.