[pull] master from MRChemSoft:master#48

Merged

pull[bot] merged 12 commits intostigrj:masterfrom MRChemSoft:master

Jan 31, 2024

+477-308

Commits on Jan 30, 2024

derivative of a node and integration of representable functions

gitpeterwind
authored and
ilfreddy
committed
DerivativeCalcualtor in api

gitpeterwind
authored and
ilfreddy
committed
MPI_FuncVector: orthogonalize

gitpeterwind
authored and
ilfreddy
committed
calculate and set correct number of threads without OMP_NUM_THREADS

gitpeterwind
authored and
ilfreddy
committed
omp_set_num_threads default for parallel regions

gitpeterwind
authored and
ilfreddy
committed
omp_set_num_threads default for parallel regions

gitpeterwind
authored and
ilfreddy
committed
more agressive deletion of unused GenNodeChunks

gitpeterwind
authored and
ilfreddy
committed
rotate orbitalvector for non-square U

gitpeterwind
authored and
ilfreddy
committed
replaced old rotate by call to new rotate

gitpeterwind
authored and
ilfreddy
committed
Bank: correct diagnostic size

gitpeterwind
authored and
ilfreddy
committed
Larger memory chunks, Bank upgrade, remove OMP_NUM_THREADS usage

gitpeterwind
authored and
ilfreddy
committed
prec 1e-6 for tree_io test, so that 2 chunks are used

gitpeterwind
authored and
ilfreddy
committed