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Develop to master #27

Merged
merged 126 commits into from
Nov 13, 2021
Merged

Develop to master #27

merged 126 commits into from
Nov 13, 2021

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tmisawa
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@tmisawa tmisawa commented Oct 2, 2021

bug fix

  • specify ip in calham.c and calham_real.c as shared Specify ip as OMP Shared Variable in CalHam #3
  • fix bug in calculating 2-body Green functions in Lanczos with complex variational parameters
  • bug fix in fourier2k [density-density correlations]
  • bug fix for interall in UHF calculations

new functions

  • adding ctest
  • adding GHActions
  • adding blocked pfaffian calculations

k-yoshimi and others added 30 commits June 7, 2018 18:52
@k-yoshimi
add test for Kondo
821753e
@k-yoshimi
fix test
7a455d5
@k-yoshimi
fix: test (use logical_and)
9f893f9
@k-yoshimi
update test
874eb6d
mod refs for tests
046049c
#196 add tests for complex
22f5ced
mod CMakeLists for test
eebac71
#196 add test for Kondo S=1, add RndSeed to StdFace in data
e329888
@yomichi
clean up test
4d75e6c
@k-yoshimi
Merge pull request #233 from tmisawa/ctest_2
13ded22 
clean up test
@yomichi
Merge branch 'develop' into ctest
cd16bd4
@k-yoshimi
use free_*_*d_allocalte
daf8198
@k-yoshimi
use submodule and bugfix for calham
8829042
@xrq-phys
Merge from Private: Pfaffine Support
c3a0ec0
#238 debug Lanczos mode (complex)
4be0055
@k-yoshimi
fix tests for UHF
33a3f9d
@k-yoshimi
add ref data of UHF_InterAll
77930ab
@tmisawa
mod
ee791b5
@tmisawa
add
dcb9509
print NLanczosMode (StdFace)
ba07bfb
@tmisawa
mod HubbardChain and runtest.py
74a6563
add SpinChainLanczos for test
b77656c
@tmisawa
add HubbardChain_cmp and AddRand.py
65e7c59
@tmisawa
mod python/CMakeLists.txt
6b662bc
@yomichi
deinit submodule to rename
0b3d1be
@yomichi
StdFace
dc75bce
@tmisawa
add HeisenbergChain_fsz
bbfd27d
@tmisawa
mod
7a711c1
@yomichi
check the number of arguments for vmcdry.out
eb9dfb1
@tmisawa
mod KondoChain_Stot1_cmp
03d22ec
xrq-phys and others added 19 commits September 23, 2021 02:25
@xrq-phys
CMake Build Support for Block-Pfa w/ BLIS Artifact
ac0e07f 
NOTE: With CMake, BLIS is no longer built from submodule.
An artifact is downloaded from GitHub instead.
@xrq-phys
CMake Set C++ 11 Std
128391a
@xrq-phys
Update Configs
ab32a37
@xrq-phys
Fix Fugaku Config Typo
b954eb5
@xrq-phys
Fix Fujitsu Compiler Config Typo
f1d8d62
@xrq-phys
Fujitsu Compiler Needs OMP Optn. Even at Link
1e24b1e
@xrq-phys
Some Ver. CMake Doesn't Recognize Filename as Downlaod Target
1a4597e
@yomichi
update dist.sh
5bae4b0
@xrq-phys
Remove Extra Directory Layer for StdFace
b061c83 
5bae4b0 ensures that archives rolled out contains all dependencies.
Making an extra CMakeLists.txt for cloning submodule is unnecessary.
@xrq-phys
Fix Traditional Makefile
e3ce019
@tmisawa
Merge pull request #26 from xrq-phys/pfaffine-blocked+cmake
716b5e3 
CMake Support for Blocked Pfaffian
@tmisawa
mod .gitmodules and mVMCconfig.sh
a8ecf61
@tmisawa
copy from develop branch
f621c2b
@tmisawa
mod
d6c8fd4
@tmisawa
copy from private_dev for solving conflicts
2d553f4
@tmisawa
remove StdFace directory for merge
7203172
@tmisawa
Merge pull request #25 from issp-center-dev/private_dev
e2c9a4e 
Private dev
@xrq-phys
Fix CMakeLists.txt Overridden by the Merge
2356343 
- Add pfupdates should occur after submodule update
- CMake root of pfapack is in subfolder /fortran
@xrq-phys
Fix Traditional Makefile After Merging
901555a
@tmisawa
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tmisawa commented Oct 2, 2021

@k-yoshimi @xrq-phys @yomichi @k-ido
Now, PFAFFIAN_BLOCKED is "ON" in
intel.cmake, aocc.cmake, and fugaku.cmake.
PFAFFIAN_BLOCKED is an advanced option and
it is better to set PFAFFIAN_BLOCKED=OFF in the default setting.
How do you think?

In addition, in obcx and our clusters, I found that
-DCMAKE_CXX_FLAGS="-std=c++11" or -std=c++11
is necessary for compiling the blocked pfaffian submodule.
I think this is just because the GCC in the clusters is old.
However, for usability, it is better to add the above options in the config files.

@xrq-phys
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xrq-phys commented Oct 4, 2021

@tmisawa PFAFFIAN_BLOCKED has a default value OFF.
Forcefully setting it to be OFF in config file would result in commands like cmake .. -DPFAFFIAN_BLOCKED=ON being ineffective.

If keeping default OFF is what should be expected, we should delete those lines instead of setting it OFF. Otherwise, persons who wants it be ON shall suffer from inconvenience.

xrq-phys
xrq-phys reviewed Oct 4, 2021
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config/aocc.cmake Outdated

# for BLIS & block pfaffian
set(BLIS_ARTIFACT_CONFIG "amd64")
set(PFAFFIAN_BLOCKED OFF)
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Delete this line instead of setting it OFF.

xrq-phys
xrq-phys reviewed Oct 4, 2021
View reviewed changes
config/fugaku.cmake Outdated

# for BLIS & block pfaffian
set(BLIS_ARTIFACT_CONFIG "a64fx")
set(PFAFFIAN_BLOCKED OFF)
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Delete this line instead of setting it OFF.

xrq-phys
xrq-phys reviewed Oct 4, 2021
View reviewed changes
config/intel.cmake Outdated

# for BLIS & block pfaffian
set(BLIS_ARTIFACT_CONFIG "intel64")
set(PFAFFIAN_BLOCKED OFF)
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Delete this line instead of setting it OFF.

@xrq-phys
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xrq-phys commented Oct 4, 2021

@tmisawa Thanks for confirming.

@tmisawa
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tmisawa commented Oct 4, 2021

@xrq-phys
Thank you for your comments!
I commented out PFAFFIAN_BLOCKED OFF.

@tmisawa tmisawa merged commit acab081 into master Nov 13, 2021
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6 participants
@tmisawa @xrq-phys @k-yoshimi @yomichi @mitsuaki1987 @k-ido