Issue with DD-CISD

[rafa-pr]

Compilation of modification to CI module including DD implementation runs usually but when calculations are ran an error appears.
When running the H-e+H-.DD-CISD.lowdin file on the test directory the following error appears:

lowdin-SCF.x: error while loading shared libraries: libxc.so.13: cannot open shared object file: No such file or directory
lowdin-CalcProp.x: error while loading shared libraries: libxc.so.13: cannot open shared object file: No such file or directory
At line 194 of file IntegralTransformation.f90 (unit = 20)
Fortran runtime error: Cannot open file 'lowdin.wfn': No such file or directory

Error termination. Backtrace:
#0 0x14ada1423ad0 in ???
#1 0x14ada1424649 in ???
#2 0x14ada142527f in ???
#3 0x14ada16741f6 in ???
#4 0x14ada16744ed in ???
#5 0x5617f6a29549 in integralstransformation
at /home/porras/lowdinCI/src/integralsTransformation/IntegralTransformation.f90:194
#6 0x5617f6a0a0be in main
at /home/porras/lowdinCI/src/integralsTransformation/IntegralTransformation.f90:38
At line 132 of file CIcore.f90 (unit = 20)
Fortran runtime error: Cannot open file 'lowdin.wfn': No such file or directory

Error termination. Backtrace:
#0 0x1501bd823ad0 in ???
#1 0x1501bd824649 in ???
#2 0x1501bd82527f in ???
#3 0x1501bda741f6 in ???
#4 0x1501bda744ed in ???
#5 0x55dd12c790ba in __cicore__MOD_cicore_constructor
at /home/porras/lowdinCI/src/CI/CIcore.f90:132
#6 0x55dd12c7d3df in ci
at /home/porras/lowdinCI/src/CI/CI.f90:69
#7 0x55dd12c7485e in main
at /home/porras/lowdinCI/src/CI/CI.f90:30
lowdin-CalcProp.x: error while loading shared libraries: libxc.so.13: cannot open shared object file: No such file or directory

Additionally, when MP2 level of theory is ran similar error is found. Input file used was a PsF calculation at MP2 level with aug-cc-pvdz bs for electrons and e+aug-cc-pvdz for positron, the error found was:

lowdin-SCF.x: error while loading shared libraries: libxc.so.13: cannot open shared object file: No such file or directory
lowdin-CalcProp.x: error while loading shared libraries: libxc.so.13: cannot open shared object file: No such file or directory
At line 189 of file InputCI.f90 (unit = 20)
Fortran runtime error: Cannot open file 'lowdin.wfn': No such file or directory

Error termination. Backtrace:
#0 0x1512a7a23ad0 in ???
#1 0x1512a7a24649 in ???
#2 0x1512a7a2527f in ???
#3 0x1512a7c741f6 in ???
#4 0x1512a7c744ed in ???
#5 0x5601ea062f24 in __inputci__MOD_inputci_load
at /home/porras/lowdinCI/src/core/InputCI.f90:189
#6 0x5601ea01ffe7 in integralstransformation
at /home/porras/lowdinCI/src/integralsTransformation/IntegralTransformation.f90:96
#7 0x5601ea0010be in main
at /home/porras/lowdinCI/src/integralsTransformation/IntegralTransformation.f90:38
At line 189 of file InputCI.f90 (unit = 20)
Fortran runtime error: Cannot open file 'lowdin.wfn': No such file or directory

Error termination. Backtrace:
#0 0x153d43c23ad0 in ???
#1 0x153d43c24649 in ???
#2 0x153d43c2527f in ???
#3 0x153d43e741f6 in ???
#4 0x153d43e744ed in ???
#5 0x557b6ac0feb4 in __inputci__MOD_inputci_load
at /home/porras/lowdinCI/src/core/InputCI.f90:189
#6 0x557b6abf812f in mbpt
at /home/porras/lowdinCI/src/MBPT/MBPT.f90:67
#7 0x557b6abf254e in main
at /home/porras/lowdinCI/src/MBPT/MBPT.f90:36

As a side note, installation from the master branch dated August 27 gave the same outcome, regular compiling and installation but tests ran at MP2 gave the above error (this was found as some people on a research group from Ecuador tried to installed from GitHub page and an older local version had to be used). Older versions of lowdin do not have this issues as was checked running MP2 tests and no issues appear. The PsF input was ran similarly and expected result was achieved.

[jacharrym]

Hello @rafa-pr

"lowdin-SCF.x: error while loading shared libraries: libxc.so.13: "
That error indicates that the binary couldn't find the linked shared library libxc. That one is used for the DFT functionals. Therefore, I would assume that all the tests are failing.

1. Could you please perform a "make test" all of them should be failing
2. Maybe this is caused by a partial compilation, please do the following to recompile:

make clean
make distclean
./configure
make
make install

Let me know if there is an error during compilation
3) what do you mean with a version dated August 27? I couldn't find a commit on that date. For future occasions please tell us the commit id of your running version. You can find it in the beginning of a lowdin output or by typing
git log -1 in the openlowdin folder
4) If you are saying that an older version of lowdin2 is working, then I assume that you are using an older version of libxc too. Could you let me know how you installed libxc?
If the binary is trying to look for a shared library then I guess you are not using the precompiled static library by Felix. In the readme file, you can find the steps to get the stable version

# Libxc
# If you have Ubuntu, you can get this precompiled Libxc library
wget https://www.dropbox.com/s/6cja3zzhl1cq46i/libxc-master-MAY242023.tgz
tar xzvf libxc-master-MAY242023.tgz
# Otherwise, download and compile with default options (libxc commit 4bd0e1e36347c6d0a4e378a2c8d891ae43f8c951)

Another reason, could be that you have more than one libxc library, and then there is a conflict between to get the correct one.

5. Please tell the people from Ecuador research group to contact us by github if they have an issue with the code

Best,

[rafa-pr]

Hello @jacharrym

2. I removed the downloaded version and cloned the repository today September 02
   "commit fcceb13 (HEAD -> master, origin/master, origin/HEAD)
   Merge: c940da3 1a27f5a
   Author: fsmoncadaa 38055266+fsmoncadaa@users.noreply.github.com
   Date: Fri Aug 16 18:40:37 2024 +0200

   Merge pull request CI merge to master  #86 from efposadac/CI

   CI merge to master
   "
   I followed the instructions on the git initial page, no errors during compilation. Again all tests failing and the same issue regarding libxc.so.13 .

3. Apologies for the missing information, as i removed the past version on the first comment i added the commit information for this one.

4. libxc were installed as indicated on the git home page and as you added on your reply.

Thanks for the response, ill be providing more information if necessary.

Best.

[pomorenor]

Hi, I installed Löwdin following the repository's instructions a long time ago, the associated information is here:

commit f2cffef (HEAD -> master, origin/master, origin/HEAD)
Merge: 8d324c4 b43905c
Author: Fernando Posada efposadac@gmail.com
Date: Tue Nov 21 13:31:58 2023 -0500

   Merge pull request #41 from efposadac/40-noci-with-three-helium-atoms-didnt-work

   Fixed error #41 

However, the error associated to libxc was present at that time for the FHF-.HF+EPC17
test. Error message:

lowdin-DFT.x: error while loading shared libraries: libxc.so.13: cannot open shared object file: No such file or directory
At line 231 of file WaveFunction.f90 (unit = 77)
Fortran runtime error: Cannot open file 'lowdin.E-.grid': No such file or directory

Error termination. Backtrace:
#0 0x150692e568c0 in ???
#1 0x150692e57415 in ???
#2 0x150692e5804b in ???
#3 0x1506930a9a8e in ???
#4 0x1506930a9d7d in ???
#5 0x555687bdfc9c in __wavefunction__MOD_wavefunction_constructor
at /home/pmorenor/Desktop/LOWDIN/openLOWDIN/src/scf/WaveFunction.f90:231
#6 0x555687b7e0a2 in __multiscf__MOD_multiscf_constructor
at /home/pmorenor/Desktop/LOWDIN/openLOWDIN/src/scf/MultiSCF.f90:185
#7 0x555687bb2312 in scf
at /home/pmorenor/Desktop/LOWDIN/openLOWDIN/src/scf/SCF.f90:70
#8 0x555687b4244e in main
at /home/pmorenor/Desktop/LOWDIN/openLOWDIN/src/scf/SCF.f90:23

[jacharrym]

Okay, so probably the issue is due to a conflict between different installed versions of libxc. One thing that you could do is to remove all libxc versions and keep only the newest one. Although I assume that maybe you want to keep the older one to run your older version of Lowdin.

In any case, please do one of the following:

A) IF you want to keep both versions:

1. For the old lowdin version that is working

which lowdin2

the output is something like

/home/user/bin/lowdin2

And then run the following command based on the above path

ldd /home/user/bin/.lowdin2/bin/lowdin-SCF.x

This will tell you in which folder is located the old libxc library

libxc.so.13 => /home/user/software/lib/libxc.so.13 (0x00007f109abfc000)

2. For the new lowdin version you can manually specify the library path in the lowdin configuration file for both lowdin versions

make clean
./configure

then edit the openlowdin/CONFIG file changing the following line

ALL_LIBS = -lblas -llapack -lr12 -lderiv -lint -lint2 -lxcf03 -lxc  -lstdc++ -lgsl -lgslcblas   

to

ALL_LIBS = -Wl,-rpath=/your_folder_for_libxc/ -L/your_folder_for_libxc/  -lblas -llapack -lr12 -lderiv -lint -lint2 -lxcf03 -lxc   -lstdc++ -lgsl -lgslcblas   

then

 make 
make install

You can confirm the path by checking

ldd /home/user/bin/.lowdin2/bin/lowdin-SCF.x

Please keep in mind that the CONFIG file will be overwritten everytime you run ./configure Therefore, it's better to save a copy of your CONFIG file with a different name.

B) If you one need only one version

Remove any existing libxc library installed in the folders listed by

echo $LIBRARY_PATH
echo $LD_LIBRARY_PATH

Then make sure that your new libxc library should be in one of the folders given by the above commands. If that's not the case, then simply add the folder of the new libxc library into the environmental variable

export LIBRARY_PATH=$LIBRARY_PATH:/your_folder_for_libxc/
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH::/your_folder_for_libxc/

To permanently save the changes, add the above lines in your $HOME/.bashrc file. Then remember to source $HOME/.bashrc
In some case you might even need to run sudo ldconfig

The folder /your_folder_for_libxc/ is the one that should contain the .a files

Please let me know if that works for you

[rafa-pr]

Hello @jacharrym

Indeed there were some issues with libxc, given your instructions the latest version of lowdin (commit fcceb13) now works fine with the proper directory for libxc. Tests are all ok.

Thank you a lot for the help.

Best,

[jacharrym]

@rafa-pr Great!
@pomorenor Could you please confirm if this solution works for you as well?

[pomorenor]

@jacharrym

Hi, I installed the latest version of lowdin and now it is working properly. Thanks for your help.