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TRIQS / triqs

a Toolbox for Research on Interacting Quantum Systems
https://triqs.github.io
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DMFT set up crashes with error "Delta(infty) is not real" #689

Closed sensudeshna closed 5 years ago

sensudeshna commented 5 years ago

Dear TRIQS developers,

I am facing the following error when I am trying to perform DMFT self-consistency equations using the general set up of obtaining the hybridization function using Hilbert transforms with some model density of states (DOS). In other words, I am trying to construct the S.G0_iw from the Dyson's equation involving the lattice Green's function and the cthyb solver provided self-energy. I write the code snippet below for your reference, in case you think I have made some mistake in feeding the S.G0_iw back to the solver:

for i in range(0,2*S.n_iw): g0.data[i,0,0] = 1.0/(sigma[i]+(1.0/G2.G_latt[i]))

S.G0_iw['up'].data[:,0,0] = g0.data[:,0,0] S.G0_iw['down'].data[:,0,0] = S.G0_iw['up'].data[:,0,0]

where, G2.G_latt returns the Hilbert transform respective to some user provided density of states. Please note that for consistency check I am actually using a Bethe lattice non-interacting DOS for the Hilbert transform. Also note the figure attached for the g0 obtained accordingly.

I had also turned on the tail fitting because I had initially thought that the error was due to the noisy self-energy used to obtain G0.

I have also carefully checked that the g0.data[:,0,0] matches (almost) perfectly with the g0 obtained on using the standard Bethe lattice relation: g0 << inverse(iOmega_n - e_f - g* t**2/4). Also shown in the figure.

Nevertheless, the subsequent iterations fail returning the following error:

WARNING: Big error in tailfitTraceback (most recent call last): File "python_class_obj.py", line 217, in main() File "python_class_obj.py", line 155, in main fit_max_n = 200) File "/home/sudeshna/triqs/install/lib/python2.7/site-packages/triqs_cthyb/solver.py", line 130, in solve solve_status = SolverCore.solve(self, **params_kw) RuntimeError: .. Error occurred at Thu Mar 21 17:10:35 2019

.. Error .. calling C++ overload .. solve() -> void .. in implementation of method SolverCore.solve .. C++ error was : .. Triqs runtime error at /home/sudeshna/codes/cthyb.src/c++/triqs_cthyb/solver_core.cpp : 126

Delta(infty) is not real. Maximum imaginary part is 1.63529e-05 .. Error occurred on node 0

Your comments in this regard would be highly appreciated. Please let me know if you need some more information regarding parameters.

P.S. I did obtain a reply from Dr. Hugo R. Strand regarding installation of complex cthyb, and I appreciate that but need some more clarification. Also, I am a novice in CTHYB and CTQMC in general. Additionally, I also want to mention that while installing cthyb, the make test for single_site_bethe failed although the final installation worked and the dmft.py script works fine as well. I am using triqs version 2.1.0.

test_g0_loop1

Best Regards, Sudeshna

Wentzell commented 5 years ago

@sensudeshna Could you provide the exact commit hash of both CTHyb and TRIQS that you were using for your calculations? These can be easily acquired by running

python -c "from triqs_cthyb import version; print 'cthyb_hash :', version.cthyb_hash; print 'triqs_hash :', version.triqs_hash"

on the command line.

sensudeshna commented 5 years ago

Sure. This is the output:

cthyb_hash : cb64b596314344e3f59249cbd0816366a5252516 triqs_hash : fe79d7cb999b1b1b1ef2140e9756da4b0effa7ac

Best Regards,

Sudeshna

On Fri, 22 Mar 2019 at 16:00, Nils Wentzell notifications@github.com wrote:

@sensudeshna https://github.com/sensudeshna Could you provide the exact commit hash of both CTHyb and TRIQS that you were using for your calculations? These can be easily acquired by running

python -c "from triqs_cthyb import version; print 'cthyb_hash :', version.cthyb_hash; print 'triqs_hash :', version.triqs_hash"

on the command line.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/TRIQS/triqs/issues/689#issuecomment-475677285, or mute the thread https://github.com/notifications/unsubscribe-auth/AudusFYyIsZlr0spR26j9ewVz-jhxwAtks5vZP46gaJpZM4cDMMv .

egcpvanloon commented 5 years ago

(Not a TRIQS developer)

I've also seen this problem, I think it is fixed in more recent versions of the cthyb solver. In the cthyb.src directory, do git checkout -b 2.1.x origin/2.1.x and then go through the build process again. All tests in make test should now pass and the problem should be gone.

sensudeshna commented 5 years ago

Dear TRIQS team,

I tried the above suggestion but I ended up with 8 failed tests. Then I reinstalled cthyb following the instructions and still single_site_bethe fails. However, installation goes through and the example dmft script runs fine. I am not sure if the failure of the single_site_bethe is related to my original question. Any suggestions?

Best Regards, Sudeshna

On Fri, 22 Mar 2019 at 17:39, egcpvanloon notifications@github.com wrote:

(Not a TRIQS developer)

I've also seen this problem, I think it is fixed in more recent versions of the cthyb solver. In the cthyb.src directory, do git checkout -b 2.1.x origin/2.1.x and then go through the build process again. All tests in make test should now pass and the problem should be gone.

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Wentzell commented 5 years ago

Hey @sensudeshna,

Can you let me know the git hashes for your updated installation?

If you use the 2.1.x branch of cthyb together with either 2.1-rc1 or 2.1.x of triqs you should not see any test failures. The commit hashes you should find are TRIQS/cthyb@6ccdf2f2 and for TRIQS either 35f6fc65 or fe79d7cb

Could you check if your issue persists with those versions?

sensudeshna commented 5 years ago

Dear Nils,

This is the output: cthyb_hash : cb64b596314344e3f59249cbd0816366a5252516 triqs_hash : fe79d7cb999b1b1b1ef2140e9756da4b0effa7ac

Is this consistent? I guess the cthyb git hash is perhaps not the one you are referring to. On another note, could it be related to the 'complex' version as Dr. Hugo mentioned? In that case, please let me know how to explicitly install the same.

Best regards,

Sudeshna

On Mon, 25 Mar 2019 at 16:26, Nils Wentzell notifications@github.com wrote:

Hey @sensudeshna https://github.com/sensudeshna,

Can you let me know the git hashes for your updated installation?

If you use the 2.1.x branch of cthyb together with either 2.1-rc1 or 2.1.x of triqs you should not see any test failures. The commit hashes you should find are TRIQS/cthyb@6ccdf2f https://github.com/TRIQS/cthyb/commit/6ccdf2f2 and for TRIQS either 35f6fc6 https://github.com/TRIQS/triqs/commit/35f6fc65274fbfc95328f84f17de37c243d3239d or fe79d7c https://github.com/TRIQS/triqs/commit/fe79d7cb999b1b1b1ef2140e9756da4b0effa7ac

Could you check if your issue persists with those versions?

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Wentzell commented 5 years ago

Hey @sensudeshna,

How did you install this version of cthyb? Did you compile it locally or use the debian packages?

You have an install of the cthyb master branch opposed to the 2.1.x branch that I mention.

sensudeshna commented 5 years ago

Dear Nils,

I followed the instruction on: https://triqs.github.io/cthyb/master/install.html , i.e.: git clone https://github.com/TRIQS/cthyb.git cthyb.src

The git tag command in cthyb.src lists out the following versions:

1.1 1.2 1.3 1.4 1.4.1 1.4.2 v0.1 v0.3

Best Regards,

Sudeshna

On Mon, 25 Mar 2019 at 18:40, Nils Wentzell notifications@github.com wrote:

Hey @sensudeshna https://github.com/sensudeshna,

How did you install this version of cthyb? Did you compile it locally or use the debian packages?

You have an install of the cthyb master branch opposed to the 2.1.x branch that I mention.

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Wentzell commented 5 years ago

Could you explicitly check out the 2.1.x branch?

cd cthyb.src
git checkout --track origin/2.1.x
cd ../

You can then continue as instructed on the install page.

sensudeshna commented 5 years ago

When I do this, I end up with 8 errors.

The following tests FAILED: 1 - anderson (SEGFAULT) 2 - anderson_block (SEGFAULT) 3 - anderson_qn (SEGFAULT) 4 - anderson_block_qn (SEGFAULT) 5 - spinless (SEGFAULT) 6 - spinless_qn (SEGFAULT) 7 - kanamori (SEGFAULT) 8 - kanamori_qn (SEGFAULT) 9 - kanamori_offdiag (SEGFAULT) 10 - kanamori_offdiag_qn (SEGFAULT) 11 - legendre (SEGFAULT) 12 - G2 (SEGFAULT) 14 - impurity_trace_atomic_gf (Failed) 15 - impurity_trace_bug_try_insert (Failed) 16 - impurity_trace_op_insert (Failed) 17 - setup_Delta_tau_and_h_loc (Child aborted) 18 - single_site_bethe (Child aborted) 19 - atomic_observables (Child aborted) 20 - kanamori (Child aborted) 21 - slater (Child aborted) 22 - measure_static (Child aborted) 23 - histograms (Child aborted) 24 - move_global (Child aborted) 25 - h5_read_write (Child aborted) 26 - O_tau_ins (Child aborted)

Also, I do not know if this is related, but the make process had the following warning in several places:

/home/sudeshna/codes/cthyb.src/c++/triqs_cthyb/impurity_trace.hpp:432:66: warning: throw will always call terminate() [-Wterminate] if (!backup_nodes.is_index_reset()) TRIQS_RUNTIME_ERROR << "impurity_trace: improper use of try_replace()";

Best regards,

Sudeshna

On Mon, 25 Mar 2019 at 18:51, Nils Wentzell notifications@github.com wrote:

Could you explicitly check out the 2.1.x branch?

cd cthyb.src git checkout --track origin/2.1.x cd ../

You can then continue as instructed on the install page.

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Wentzell commented 5 years ago

@sensudeshna If you install the cthyb.build (even in the presence of failing tests) you are now getting the proper commit hashes that I mentioned? What system are you building on?

If the commit hashes are as mentioned, could you build the cthyb project in Debug mode? For this you should clear the cthyb.build directory first and then specify the build-type during cmake configuration.

cmake ../cthyb.src -DCMAKE_BUILD_TYPE=Debug

After you have built the project with make please run only the kanamori.py test with

TRIQS_SHOW_EXCEPTION_TRACE=1 ctest -V -R kanamori

and let me know what the output is.

sensudeshna commented 5 years ago

Hi Nils,

The git hashes are now as you mentioned: cthyb_hash : 6ccdf2f25253c83e960a743fb35c9b41dfb804ab triqs_hash : fe79d7cb999b1b1b1ef2140e9756da4b0effa7ac

The error message is attached in output.txt.

I am building on Ubuntu 18.04. I have also attached the CMakeCache.txt used by trqs if you need it.

Best regards, Sudeshna

On Mon, 25 Mar 2019 at 22:05, Nils Wentzell notifications@github.com wrote:

@sensudeshna https://github.com/sensudeshna If you install the cthyb.build (even in the presence of failing tests) you are now getting the proper commit hashes that I mentioned? What system are you building on?

If the commit hashes are as mentioned, could you build the cthyb project in Debug mode? For this you should clear the cthyb.build directory first and then specify the build-type during cmake configuration.

cmake ../cthyb.src -DCMAKE_BUILD_TYPE=Debug

After you have built the project with make please run only the kanamori.py test with

TRIQS_SHOW_EXCEPTION_TRACE=1 ctest -V -R kanamori

and let me know what the output is.

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UpdateCTestConfiguration from :/home/sudeshna/codes/cthyb.build/DartConfiguration.tcl UpdateCTestConfiguration from :/home/sudeshna/codes/cthyb.build/DartConfiguration.tcl Test project /home/sudeshna/codes/cthyb.build Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 7 Start 7: kanamori Could not find executable /home/sudeshna/codes/cthyb.build/test/c++/kanamori Looked in the following places: /home/sudeshna/codes/cthyb.build/test/c++/kanamori /home/sudeshna/codes/cthyb.build/test/c++/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori home/sudeshna/codes/cthyb.build/test/c++/kanamori home/sudeshna/codes/cthyb.build/test/c++/kanamori home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori

7: Test command: 7: Environment variables: 7: PYTHONPATH=/home/sudeshna/codes/cthyb.build/python:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages: 1/5 Test #7: kanamori .........................***Not Run 0.00 sec test 8 Start 8: kanamori_qn Could not find executable /home/sudeshna/codes/cthyb.build/test/c++/kanamori_qn Looked in the following places: /home/sudeshna/codes/cthyb.build/test/c++/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_qn /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_qn home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_qn

8: Test command: 2/5 Test #8: kanamori_qn ......................***Not Run 0.00 sec test 9 Start 9: kanamori_offdiag Could not find executable /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag Looked in the following places: /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag

9: Test command: 3/5 Test #9: kanamori_offdiag .................***Not Run 0.00 sec test 10 Start 10: kanamori_offdiag_qn Could not find executable /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag_qn Looked in the following places: /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag_qn /home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Release/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Debug/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/MinSizeRel/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/RelWithDebInfo/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Deployment/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag_qn home/sudeshna/codes/cthyb.build/test/c++/Development/kanamori_offdiag_qn

10: Test command: 4/5 Test #10: kanamori_offdiag_qn ..............***Not Run 0.00 sec test 20 Start 20: kanamori

20: Test command: /usr/bin/python "/home/sudeshna/codes/cthyb.src/test/python/kanamori.py" 20: Environment variables: 20: PYTHONPATH=/home/sudeshna/codes/cthyb.build/python:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages: 20: Test timeout computed to be: 9.99988e+06 20: Starting on 1 Nodes at : 2019-03-26 10:51:43.428157 20: Traceback (most recent call last): 20: File "/home/sudeshna/codes/cthyb.src/test/python/kanamori.py", line 7, in 20: from triqs_cthyb import * 20: File "/home/sudeshna/codes/cthyb.build/python/triqs_cthyb/init.py", line 26, in 20: from solver import Solver 20: File "/home/sudeshna/codes/cthyb.build/python/triqs_cthyb/solver.py", line 23, in 20: from solver_core import SolverCore 20: ImportError: No module named solver_core 5/5 Test #20: kanamori .........................***Failed 0.26 sec

0% tests passed, 5 tests failed out of 5

Total Test time (real) = 0.27 sec

The following tests FAILED: 7 - kanamori (Not Run) 8 - kanamori_qn (Not Run) 9 - kanamori_offdiag (Not Run) 10 - kanamori_offdiag_qn (Not Run) 20 - kanamori (Failed)

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Wentzell commented 5 years ago

Hey @sensudeshna,

It seems you have not build the project before running the tests? Neither the test binary executables exist nor the solver_core.so module. Has the call to make sucessfully finished before you ran make test respective ctest -V -R kanamori ?

sensudeshna commented 5 years ago

Hi Nils,

Sorry, I did forget to run 'make' in the previous case. I did the following now:

make TRIQS_SHOW_EXCEPTION_TRACE=1 ctest -V -R kanamori

It actually ran without throwing up any error. The output is attached.

I further tried make test and all the tests passed now.

I will check if the 'delta(infty) is not real' occurs now and write back.

Best Regards,

Sudeshna

On Tue, 26 Mar 2019 at 13:49, Nils Wentzell notifications@github.com wrote:

Hey @sensudeshna https://github.com/sensudeshna,

It seems you have not build the project before running the tests? Neither the test binary executables exist nor the solver_core.so module. Has the call to make sucessfully finished before you ran make test respective ctest -V -R kanamori ?

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/TRIQS/triqs/issues/689#issuecomment-476647977, or mute the thread https://github.com/notifications/unsubscribe-auth/AudusH1ZCD7rq_CYLAsUeyl2w3Nhscywks5vaiV3gaJpZM4cDMMv .

UpdateCTestConfiguration from :/home/sudeshna/codes/cthyb.build/DartConfiguration.tcl UpdateCTestConfiguration from :/home/sudeshna/codes/cthyb.build/DartConfiguration.tcl Test project /home/sudeshna/codes/cthyb.build Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 7 Start 7: kanamori

7: Test command: /home/sudeshna/codes/cthyb.build/test/c++/kanamori 7: Environment variables: 7: PYTHONPATH=/home/sudeshna/codes/cthyb.build/python:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages: 7: Test timeout computed to be: 9.99988e+06 7: [==========] Running 1 test from 1 test case. 7: [----------] Global test environment set-up. 7: [----------] 1 test from CtHyb 7: [ RUN ] CtHyb.Kanamori 7: Welcome to the CTHYB solver 7: 7: ╔╦╗╦═╗╦╔═╗ ╔═╗ ┌─┐┌┬┐┬ ┬┬ ┬┌┐ 7: ║ ╠╦╝║║═╬╗╚═╗ │ │ ├─┤└┬┘├┴┐ 7: ╩ ╩╚═╩╚═╝╚╚═╝ └─┘ ┴ ┴ ┴ ┴ └─┘ 7: 7: The local Hamiltonian of the problem: 7: -1c_dag('down-0',0)c('down-0',0) + -1c_dag('down-1',0)c('down-1',0) + -1c_dag('up-0',0)c('up-0',0) + -1c_dag('up-1',0)c('up-1',0) + 1.4c_dag('down-0',0)c_dag('down-1',0)c('down-1',0)c('down-0',0) + 0.2c_dag('down-0',0)c_dag('up-0',0)c('up-1',0)c('down-1',0) + 2c_dag('down-0',0)c_dag('up-0',0)c('up-0',0)c('down-0',0) + 1.6c_dag('down-0',0)c_dag('up-1',0)c('up-1',0)c('down-0',0) + 0.2c_dag('down-0',0)c_dag('up-1',0)c('up-0',0)c('down-1',0) + 0.2c_dag('down-1',0)c_dag('up-0',0)c('up-1',0)c('down-0',0) + 1.6c_dag('down-1',0)c_dag('up-0',0)c('up-0',0)c('down-1',0) + 2c_dag('down-1',0)c_dag('up-1',0)c('up-1',0)c('down-1',0) + 0.2c_dag('down-1',0)c_dag('up-1',0)c('up-0',0)c('down-0',0) + 1.4c_dag('up-0',0)c_dag('up-1',0)c('up-1',0)c('up-0',0) 7: Using autopartition algorithm to partition the local Hilbert space 7: Found 14 subspaces. 7: 7: Warming up ... 7: 7: Accumulating ... 7: 14:10:14 1% ETA 00:00:08 cycle 56 of 5000 7: 14:10:16 23% ETA 00:00:07 cycle 1160 of 5000 7: 14:10:18 51% ETA 00:00:04 cycle 2552 of 5000 7: 14:10:21 85% ETA 00:00:01 cycle 4297 of 5000 7: 7: 7: [Rank 0] Collect results: Waiting for all mpi-threads to finish accumulating... 7: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 7: .... max_element |g(0) + g(beta) + 1| = 0.143655 7: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 7: .... max_element |g(0) + g(beta) + 1| = 0.687523 7: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 7: .... max_element |g(0) + g(beta) + 1| = 0.0958608 7: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 7: .... max_element |g(0) + g(beta) + 1| = 0.31726 7: [Rank 0] Timings for all measures: 7: Measure | seconds
7: Average sign | 0.00182461 7: G_tau measure | 0.0626528 7: Total measure time | 0.0644774 7: [Rank 0] Acceptance rate for all moves: 7: Move set Insert two operators: 0.085863 7: Move Insert Delta_down-0: 0.0842925 7: Move Insert Delta_down-1: 0.0855552 7: Move Insert Delta_up-0: 0.0897791 7: Move Insert Delta_up-1: 0.0838471 7: Move set Remove two operators: 0.0854916 7: Move Remove Delta_down-0: 0.083936 7: Move Remove Delta_down-1: 0.0856359 7: Move Remove Delta_up-0: 0.0886004 7: Move Remove Delta_up-1: 0.0837724 7: Move Shift one operator: 0.394485 7: [Rank 0] Warmup lasted: 0.0901896 seconds [00:00:00] 7: [Rank 0] Simulation lasted: 9.12783 seconds [00:00:09] 7: [Rank 0] Number of measures: 5000 7: Total number of measures: 5000 7: Average sign: 1 7: [ OK ] CtHyb.Kanamori (9423 ms) 7: [----------] 1 test from CtHyb (9423 ms total) 7: 7: [----------] Global test environment tear-down 7: [==========] 1 test from 1 test case ran. (9423 ms total) 7: [ PASSED ] 1 test. 1/5 Test #7: kanamori ......................... Passed 9.49 sec test 8 Start 8: kanamori_qn

8: Test command: /home/sudeshna/codes/cthyb.build/test/c++/kanamori_qn 8: Test timeout computed to be: 9.99988e+06 8: [==========] Running 1 test from 1 test case. 8: [----------] Global test environment set-up. 8: [----------] 1 test from CtHyb 8: [ RUN ] CtHyb.Kanamori 8: Welcome to the CTHYB solver 8: 8: ╔╦╗╦═╗╦╔═╗ ╔═╗ ┌─┐┌┬┐┬ ┬┬ ┬┌┐ 8: ║ ╠╦╝║║═╬╗╚═╗ │ │ ├─┤└┬┘├┴┐ 8: ╩ ╩╚═╩╚═╝╚╚═╝ └─┘ ┴ ┴ ┴ ┴ └─┘ 8: 8: The local Hamiltonian of the problem: 8: -1c_dag('down-0',0)c('down-0',0) + -1c_dag('down-1',0)c('down-1',0) + -1c_dag('up-0',0)c('up-0',0) + -1c_dag('up-1',0)c('up-1',0) + 1.4c_dag('down-0',0)c_dag('down-1',0)c('down-1',0)c('down-0',0) + 0.2c_dag('down-0',0)c_dag('up-0',0)c('up-1',0)c('down-1',0) + 2c_dag('down-0',0)c_dag('up-0',0)c('up-0',0)c('down-0',0) + 1.6c_dag('down-0',0)c_dag('up-1',0)c('up-1',0)c('down-0',0) + 0.2c_dag('down-0',0)c_dag('up-1',0)c('up-0',0)c('down-1',0) + 0.2c_dag('down-1',0)c_dag('up-0',0)c('up-1',0)c('down-0',0) + 1.6c_dag('down-1',0)c_dag('up-0',0)c('up-0',0)c('down-1',0) + 2c_dag('down-1',0)c_dag('up-1',0)c('up-1',0)c('down-1',0) + 0.2c_dag('down-1',0)c_dag('up-1',0)c('up-0',0)c('down-0',0) + 1.4c_dag('up-0',0)c_dag('up-1',0)c('up-1',0)c('up-0',0) 8: Using quantum numbers to partition the local Hilbert space 8: Found 9 subspaces. 8: 8: Warming up ... 8: 14:10:23 85% ETA 00:00:00 cycle 42 of 50 8: 8: Accumulating ... 8: 14:10:23 0% ETA 00:00:11 cycle 43 of 5000 8: 14:10:25 17% ETA 00:00:09 cycle 894 of 5000 8: 14:10:28 39% ETA 00:00:07 cycle 1983 of 5000 8: 14:10:31 67% ETA 00:00:03 cycle 3367 of 5000 8: 8: 8: [Rank 0] Collect results: Waiting for all mpi-threads to finish accumulating... 8: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 8: .... max_element |g(0) + g(beta) + 1| = 0.143655 8: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 8: .... max_element |g(0) + g(beta) + 1| = 0.687523 8: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 8: .... max_element |g(0) + g(beta) + 1| = 0.0958608 8: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 8: .... max_element |g(0) + g(beta) + 1| = 0.31726 8: [Rank 0] Timings for all measures: 8: Measure | seconds
8: Average sign | 0.00195131 8: G_tau measure | 0.0633263 8: Total measure time | 0.0652776 8: [Rank 0] Acceptance rate for all moves: 8: Move set Insert two operators: 0.085863 8: Move Insert Delta_down-0: 0.0842925 8: Move Insert Delta_down-1: 0.0855552 8: Move Insert Delta_up-0: 0.0897791 8: Move Insert Delta_up-1: 0.0838471 8: Move set Remove two operators: 0.0854916 8: Move Remove Delta_down-0: 0.083936 8: Move Remove Delta_down-1: 0.0856359 8: Move Remove Delta_up-0: 0.0886004 8: Move Remove Delta_up-1: 0.0837724 8: Move Shift one operator: 0.394485 8: [Rank 0] Warmup lasted: 0.1167 seconds [00:00:00] 8: [Rank 0] Simulation lasted: 11.7284 seconds [00:00:11] 8: [Rank 0] Number of measures: 5000 8: Total number of measures: 5000 8: Average sign: 1 8: [ OK ] CtHyb.Kanamori (12049 ms) 8: [----------] 1 test from CtHyb (12049 ms total) 8: 8: [----------] Global test environment tear-down 8: [==========] 1 test from 1 test case ran. (12049 ms total) 8: [ PASSED ] 1 test. 2/5 Test #8: kanamori_qn ...................... Passed 12.12 sec test 9 Start 9: kanamori_offdiag

9: Test command: /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag 9: Test timeout computed to be: 9.99988e+06 9: [==========] Running 1 test from 1 test case. 9: [----------] Global test environment set-up. 9: [----------] 1 test from CtHyb 9: [ RUN ] CtHyb.KanamoriOffDiag 9: Welcome to the CTHYB solver 9: 9: ╔╦╗╦═╗╦╔═╗ ╔═╗ ┌─┐┌┬┐┬ ┬┬ ┬┌┐ 9: ║ ╠╦╝║║═╬╗╚═╗ │ │ ├─┤└┬┘├┴┐ 9: ╩ ╩╚═╩╚═╝╚╚═╝ └─┘ ┴ ┴ ┴ ┴ └─┘ 9: 9: The local Hamiltonian of the problem: 9: -1c_dag('down',0)c('down',0) + -1c_dag('down',1)c('down',1) + -1c_dag('up',0)c('up',0) + -1c_dag('up',1)c('up',1) + 1.4c_dag('down',0)c_dag('down',1)c('down',1)c('down',0) + 0.2c_dag('down',0)c_dag('up',0)c('up',1)c('down',1) + 2c_dag('down',0)c_dag('up',0)c('up',0)c('down',0) + 1.6c_dag('down',0)c_dag('up',1)c('up',1)c('down',0) + 0.2c_dag('down',0)c_dag('up',1)c('up',0)c('down',1) + 0.2c_dag('down',1)c_dag('up',0)c('up',1)c('down',0) + 1.6c_dag('down',1)c_dag('up',0)c('up',0)c('down',1) + 2c_dag('down',1)c_dag('up',1)c('up',1)c('down',1) + 0.2c_dag('down',1)c_dag('up',1)c('up',0)c('down',0) + 1.4c_dag('up',0)c_dag('up',1)c('up',1)c('up',0) 9: Using autopartition algorithm to partition the local Hilbert space 9: Found 14 subspaces. 9: 9: Warming up ... 9: 9: Accumulating ... 9: 14:10:35 1% ETA 00:00:06 cycle 79 of 5000 9: 14:10:37 31% ETA 00:00:04 cycle 1596 of 5000 9: 14:10:40 68% ETA 00:00:02 cycle 3448 of 5000 9: 9: 9: [Rank 0] Collect results: Waiting for all mpi-threads to finish accumulating... 9: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 9: .... max_element |g(0) + g(beta) + 1| = 0.417817 9: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 9: .... max_element |g(0) + g(beta) + 1| = 0.897272 9: [Rank 0] Timings for all measures: 9: Measure | seconds
9: Average sign | 0.0018623 9: G_tau measure | 0.0765162 9: Total measure time | 0.0783785 9: [Rank 0] Acceptance rate for all moves: 9: Move set Insert two operators: 0.0438744 9: Move Insert Delta_up: 0.0442193 9: Move Insert Delta_down: 0.04353 9: Move set Remove two operators: 0.043738 9: Move Remove Delta_up: 0.0440771 9: Move Remove Delta_down: 0.0433985 9: Move Shift one operator: 0.26985 9: [Rank 0] Warmup lasted: 0.0672855 seconds [00:00:00] 9: [Rank 0] Simulation lasted: 6.77222 seconds [00:00:06] 9: [Rank 0] Number of measures: 5000 9: Total number of measures: 5000 9: Average sign: 0.8336 9: [ OK ] CtHyb.KanamoriOffDiag (7021 ms) 9: [----------] 1 test from CtHyb (7021 ms total) 9: 9: [----------] Global test environment tear-down 9: [==========] 1 test from 1 test case ran. (7021 ms total) 9: [ PASSED ] 1 test. 3/5 Test #9: kanamori_offdiag ................. Passed 7.09 sec test 10 Start 10: kanamori_offdiag_qn

10: Test command: /home/sudeshna/codes/cthyb.build/test/c++/kanamori_offdiag_qn 10: Test timeout computed to be: 9.99988e+06 10: [==========] Running 1 test from 1 test case. 10: [----------] Global test environment set-up. 10: [----------] 1 test from CtHyb 10: [ RUN ] CtHyb.KanamoriOffDiag 10: Welcome to the CTHYB solver 10: 10: ╔╦╗╦═╗╦╔═╗ ╔═╗ ┌─┐┌┬┐┬ ┬┬ ┬┌┐ 10: ║ ╠╦╝║║═╬╗╚═╗ │ │ ├─┤└┬┘├┴┐ 10: ╩ ╩╚═╩╚═╝╚╚═╝ └─┘ ┴ ┴ ┴ ┴ └─┘ 10: 10: The local Hamiltonian of the problem: 10: -1c_dag('down',0)c('down',0) + -1c_dag('down',1)c('down',1) + -1c_dag('up',0)c('up',0) + -1c_dag('up',1)c('up',1) + 1.4c_dag('down',0)c_dag('down',1)c('down',1)c('down',0) + 0.2c_dag('down',0)c_dag('up',0)c('up',1)c('down',1) + 2c_dag('down',0)c_dag('up',0)c('up',0)c('down',0) + 1.6c_dag('down',0)c_dag('up',1)c('up',1)c('down',0) + 0.2c_dag('down',0)c_dag('up',1)c('up',0)c('down',1) + 0.2c_dag('down',1)c_dag('up',0)c('up',1)c('down',0) + 1.6c_dag('down',1)c_dag('up',0)c('up',0)c('down',1) + 2c_dag('down',1)c_dag('up',1)c('up',1)c('down',1) + 0.2c_dag('down',1)c_dag('up',1)c('up',0)c('down',0) + 1.4c_dag('up',0)c_dag('up',1)c('up',1)c('up',0) 10: Using quantum numbers to partition the local Hilbert space 10: Found 9 subspaces. 10: 10: Warming up ... 10: 10: Accumulating ... 10: 14:10:42 1% ETA 00:00:08 cycle 61 of 5000 10: 14:10:44 24% ETA 00:00:06 cycle 1238 of 5000 10: 14:10:47 52% ETA 00:00:04 cycle 2628 of 5000 10: 14:10:50 87% ETA 00:00:01 cycle 4359 of 5000 10: 10: 10: [Rank 0] Collect results: Waiting for all mpi-threads to finish accumulating... 10: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 10: .... max_element |g(0) + g(beta) + 1| = 0.417817 10: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 10: .... max_element |g(0) + g(beta) + 1| = 0.897272 10: [Rank 0] Timings for all measures: 10: Measure | seconds
10: Average sign | 0.00185828 10: G_tau measure | 0.0722479 10: Total measure time | 0.0741062 10: [Rank 0] Acceptance rate for all moves: 10: Move set Insert two operators: 0.0438744 10: Move Insert Delta_up: 0.0442193 10: Move Insert Delta_down: 0.04353 10: Move set Remove two operators: 0.043738 10: Move Remove Delta_up: 0.0440771 10: Move Remove Delta_down: 0.0433985 10: Move Shift one operator: 0.26985 10: [Rank 0] Warmup lasted: 0.0817575 seconds [00:00:00] 10: [Rank 0] Simulation lasted: 8.98202 seconds [00:00:08] 10: [Rank 0] Number of measures: 5000 10: Total number of measures: 5000 10: Average sign: 0.8336 10: [ OK ] CtHyb.KanamoriOffDiag (9244 ms) 10: [----------] 1 test from CtHyb (9244 ms total) 10: 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test case ran. (9244 ms total) 10: [ PASSED ] 1 test. 4/5 Test #10: kanamori_offdiag_qn .............. Passed 9.32 sec test 20 Start 20: kanamori

20: Test command: /usr/bin/python "/home/sudeshna/codes/cthyb.src/test/python/kanamori.py" 20: Environment variables: 20: PYTHONPATH=/home/sudeshna/codes/cthyb.build/python:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages:/home/sudeshna/triqs/install/lib/python2.7/site-packages: 20: Test timeout computed to be: 9.99988e+06 20: Starting on 1 Nodes at : 2019-03-26 14:10:51.879119 20: WARNING: cthyb.solve parameter measure_g_l is deprecated use measure_G_l. 20: 20: ╔╦╗╦═╗╦╔═╗ ╔═╗ ┌─┐┌┬┐┬ ┬┬ ┬┌┐ 20: ║ ╠╦╝║║═╬╗╚═╗ │ │ ├─┤└┬┘├┴┐ 20: ╩ ╩╚═╩╚═╝╚╚═╝ └─┘ ┴ ┴ ┴ ┴ └─┘ 20: 20: The local Hamiltonian of the problem: 20: -1c_dag('down',0)c('down',0) + -1c_dag('down',1)c('down',1) + -1c_dag('up',0)c('up',0) + -1c_dag('up',1)c('up',1) + 1.4c_dag('down',0)c_dag('down',1)c('down',1)c('down',0) + 0.2c_dag('down',0)c_dag('up',0)c('up',1)c('down',1) + 2c_dag('down',0)c_dag('up',0)c('up',0)c('down',0) + 1.6c_dag('down',0)c_dag('up',1)c('up',1)c('down',0) + 0.2c_dag('down',0)c_dag('up',1)c('up',0)c('down',1) + 0.2c_dag('down',1)c_dag('up',0)c('up',1)c('down',0) + 1.6c_dag('down',1)c_dag('up',0)c('up',0)c('down',1) + 2c_dag('down',1)c_dag('up',1)c('up',1)c('down',1) + 0.2c_dag('down',1)c_dag('up',1)c('up',0)c('down',0) + 1.4c_dag('up',0)c_dag('up',1)c('up',1)c('up',0) 20: Using autopartition algorithm to partition the local Hilbert space 20: Found 14 subspaces. 20: 20: Warming up ... 20: 20: Accumulating ... 20: 14:10:52 1% ETA 00:00:07 cycle 62 of 5000 20: 14:10:54 22% ETA 00:00:07 cycle 1138 of 5000 20: 14:10:56 48% ETA 00:00:04 cycle 2449 of 5000 20: 14:11:00 80% ETA 00:00:01 cycle 4048 of 5000 20: 20: 20: [Rank 0] Collect results: Waiting for all mpi-threads to finish accumulating... 20: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 20: .... max_element |g(0) + g(beta) + 1| = 0.417817 20: WARNING: Tau discontinuity of G_tau deviates appreciably from -1 20: .... max_element |g(0) + g(beta) + 1| = 0.897272 20: [Rank 0] Timings for all measures: 20: Measure | seconds
20: Average sign | 0.00196584 20: G_l measure | 2.00703
20: G_tau measure | 0.0782239 20: Total measure time | 2.08722
20: [Rank 0] Acceptance rate for all moves: 20: Move set Insert two operators: 0.0438744 20: Move Insert Delta_up: 0.0442193 20: Move Insert Delta_down: 0.04353 20: Move set Remove two operators: 0.043738 20: Move Remove Delta_up: 0.0440771 20: Move Remove Delta_down: 0.0433985 20: Move Shift one operator: 0.26985 20: [Rank 0] Warmup lasted: 0.0868922 seconds [00:00:00] 20: [Rank 0] Simulation lasted: 9.74095 seconds [00:00:09] 20: [Rank 0] Number of measures: 5000 20: Total number of measures: 5000 20: Average sign: 0.8336 20: [Direct Fourier] WARNING: The imaginary time mesh is less than six times as long as the number of positive frequencies. 20: This can lead to substantial numerical inaccuracies at the boundary of the frequency mesh. 20: [Direct Fourier] WARNING: The imaginary time mesh is less than six times as long as the number of positive frequencies. 20: This can lead to substantial numerical inaccuracies at the boundary of the frequency mesh. 5/5 Test #20: kanamori ......................... Passed 10.32 sec

The following tests passed: kanamori kanamori_qn kanamori_offdiag kanamori_offdiag_qn kanamori

100% tests passed, 0 tests failed out of 5

Total Test time (real) = 48.34 sec

Wentzell commented 5 years ago

Hey @sensudeshna

Be sure to also run

make install

now that all tests have passed.

sensudeshna commented 5 years ago

Dear Nils,

Thank you very much for the support and also the earlier suggestion by Egcpvanloon. The code now runs without crashing in the second iteration, and the Greens function and self energy also makes sense, although I keep getting this warning: WARNING: Big error in tailfitWARNING: Big error in tailfit .

Should I be careful about this? I am new to CTQMC and would be happy to learn some essential details. It would be nice if you could guide me a little as to the possible origin of this warning and possible checks to overcome this problem.

Best Regards,

Sudeshna

On Tue, 26 Mar 2019 at 14:58, Nils Wentzell notifications@github.com wrote:

Hey @sensudeshna https://github.com/sensudeshna

Be sure to also run

make install

now that all tests have passed.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/TRIQS/triqs/issues/689#issuecomment-476687512, or mute the thread https://github.com/notifications/unsubscribe-auth/AudusBmMmdzKTUqufm5HeTmyYDYIGyLcks5vajWagaJpZM4cDMMv .

Wentzell commented 5 years ago

Hey @sensudeshna,

The warning originates inside the cthyb solver when it extracts the local hamiltonian and the hybridization function from G0_iw. This is achieved by fitting the high-frequency moments of iw - G0_iw^{-1} The error mentioned in the warning is the error (in the least square sense) of this fitting procedure.

I checked and the current threshhold for the warning that you mention is 1e-8 which in my opinion is too conservative. @HugoStrand @parcollet What do you think?

Wentzell commented 5 years ago

@sensudeshna I have added commit TRIQS/cthyb@b39f3f9 to the 2.1.x branch of cthyb which adjusts the warning message to actually print the magnitude of the error. This should help in judging the significance of the warning.

sensudeshna commented 5 years ago

Dear Nils,

Thank you for your support.

However, it just occurred to me, that perhaps I am not extracting the self energy data correctly! Even in the single impurity Anderson model case, why is it that the Im Sigma_iw does not behave as iw_n at low frequencies. Please see the attached plot and the parameters used. Even in the tutorials documented, is the Im G_iwn presented correct? What am I missing here? I must be messing up with something very basic. Could you kindly comment on this? The real part of Sigma is however correct with a value equal to the Hartree contribution (around U/2 for 1/2 filling), if I am not mistaken. I used the script provided in the AIM tutorial.

Best Regards,

Sudeshna

On Wed, 27 Mar 2019 at 19:54, Nils Wentzell notifications@github.com wrote:

@sensudeshna https://github.com/sensudeshna I have added commit TRIQS/cthyb@b39f3f9 https://github.com/TRIQS/cthyb/commit/b39f3f9 to the 2.1.x branch of cthyb which adjusts the warning message to actually print the magnitude of the error. This should help in judging the significance of the warning.

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/TRIQS/triqs/issues/689#issuecomment-477322976, or mute the thread https://github.com/notifications/unsubscribe-auth/AudusCIeom69__6VBrsCntsTEIUK-rdyks5va8xYgaJpZM4cDMMv .

sensudeshna commented 5 years ago

The y-axis should not have the (-) sign.

On Thu, 28 Mar 2019 at 15:34, Sudeshna Sen sudeshna.sen@ucd.ie wrote:

Dear Nils,

Thank you for your support.

However, it just occurred to me, that perhaps I am not extracting the self energy data correctly! Even in the single impurity Anderson model case, why is it that the Im Sigma_iw does not behave as iw_n at low frequencies. Please see the attached plot and the parameters used. Even in the tutorials documented, is the Im G_iwn presented correct? What am I missing here? I must be messing up with something very basic. Could you kindly comment on this? The real part of Sigma is however correct with a value equal to the Hartree contribution (around U/2 for 1/2 filling), if I am not mistaken. I used the script provided in the AIM tutorial.

Best Regards,

Sudeshna

On Wed, 27 Mar 2019 at 19:54, Nils Wentzell notifications@github.com wrote:

@sensudeshna https://github.com/sensudeshna I have added commit TRIQS/cthyb@b39f3f9 https://github.com/TRIQS/cthyb/commit/b39f3f9 to the 2.1.x branch of cthyb which adjusts the warning message to actually print the magnitude of the error. This should help in judging the significance of the warning.

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Wentzell commented 5 years ago

@sensudeshna I do not see any plots or parameters. Also which tutorial are you referring to exactly?

sensudeshna commented 5 years ago

Please find my plot below (Please ignore the previous message about y-axis). sigma_AIM

This is the tutorial link: https://triqs.github.io/triqs/2.1.x/tour/ctqmc.html. I mean is this a Fermi liquid Greens function? If I am not mistaken, shouldn't the Im Sigma of a Fermi liquid look like the one in the following (second) plot? SE_1.

I have attached the script I used.

aim.txt

sensudeshna commented 5 years ago

I think I was a bit sloppy in my earlier comment, because my T (0.006) and a probable estimate of T_K (based on V^2/U) were not exploring a low (enough) 'T' regime where I should have seen Im \Sigma --> iw_n. I am sorry for the confusion. I now tried, with V=1.0, U=2.0, and beta=150 gives me the Fermi liquid trend (please see the attached) at low iw_n, with T/T_K~1 (T_K based on exp(-V^2/U). Again sorry for this comment. Please let me know if you want me to delete the earlier comments on the self energy. sigma_AIM_2

Wentzell commented 5 years ago

Hi @sensudeshna,

No worries, no need to delete any comments. Is there anything that remains or can we close this?

sensudeshna commented 5 years ago

Hi Nils,

Thank you very much. I have installed the latest version and can see the error in tail fit. You can close this issue. But before that could you kindly tell me what the average sign should be?

Best regards,

Sudeshna

On Thu, 28 Mar 2019 at 21:53, Nils Wentzell notifications@github.com wrote:

Hi @sensudeshna https://github.com/sensudeshna,

No worries, no need to delete any comments. Is there anything that remains or can we close this?

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Wentzell commented 5 years ago

Hi @sensudeshna,

I do not understand your question. The average sign is very much dependent on the problem and parameter regime that you are considering. In order to be able to reasonably converge your qmc run you probably want a sign that is no smaller than 0.1.

Wentzell commented 5 years ago

I am closing this issue as any issues with the triqs library have been ruled out.