core:mkl threads; docs

block-hczhai · Dec 1, 2023 · c729757 · c729757
1 parent a72607e
commit c729757
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Showing 3 changed files with 10 additions and 2 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -270,6 +270,7 @@ jobs:
           gsed -i "/mkl/d" setup.py
           gsed -i "/intel-openmp/d" setup.py
           gsed -i "/DUSE_MKL/c \                '-DUSE_MKL=OFF'," setup.py
+          gsed -i "/DUSE_MKL/a \                '-DFORCE_LIB_ABS_PATH=OFF'," setup.py
           export OMPROOT=$(brew --prefix libomp)
           echo ${OMPROOT}
           cmake --version
@@ -298,6 +299,7 @@ jobs:
           gsed -i "s/version=.*/version='${TAG_STRING:11}',/" setup.py
           gsed -i "/DUSE_MKL/a \                '-DOMP_LIB=OMP'," setup.py
           gsed -i "/DUSE_MKL/a \                '-DARCH_ARM64=ON'," setup.py
+          gsed -i "/DUSE_MKL/a \                '-DFORCE_LIB_ABS_PATH=OFF'," setup.py
           gsed -i "/mkl/d" setup.py
           gsed -i "/intel-openmp/d" setup.py
           gsed -i "/DUSE_MKL/c \                '-DUSE_MKL=OFF'," setup.py

diff --git a/docs/source/user/keywords.rst b/docs/source/user/keywords.rst
@@ -538,6 +538,11 @@ davidson\_soft\_max\_iter
     If this numebr is -1, or larger than or equal to ``davidson_max_iter``,
     this keyword has no effect and ``davidson_max_iter`` is used instead.
 
+davidson\_def\_max\_size
+    Optional. Max size of the Krylov subspace in Davidson. Default is 50.
+    The Davidson working memory is two times this number times ``Wmem`` printed during sweeps.
+    One may reduce this number to save memory when the MPS bond dimension is very large.
+
 n\_sub\_sweeps
     Optional. Number of sweeps for each time step. Defualt is 2.
     This keyword only has effect when used with ``delta_t`` and when ``te_type`` is ``rk4``.

diff --git a/pyblock2/driver/core.py b/pyblock2/driver/core.py
@@ -346,6 +346,7 @@ def __init__(
         clean_scratch=True,
         restart_dir=None,
         n_threads=None,
+        n_mkl_threads=1,
         symm_type=SymmetryTypes.SU2,
         mpi=None,
         stack_mem_ratio=0.4,
@@ -371,8 +372,8 @@ def __init__(
         bw.b.Global.threading = bw.b.Threading(
             bw.b.ThreadingTypes.OperatorBatchedGEMM | bw.b.ThreadingTypes.Global,
             n_threads,
-            n_threads,
-            1,
+            n_threads // n_mkl_threads,
+            n_mkl_threads,
         )
         bw.b.Global.threading.seq_type = bw.b.SeqTypes.Tasked
         self.reorder_idx = None