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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-06-05 16:30:56
- kaufold.b
- Member
- Registered: 2022-12-15
- Posts: 3
Enable .McDens File Creation in New Versions of OpenMolcas
I would like to enable the creation of .McDens files from the MCPDFT module in newer versions of OpenMolcas such as 22.10 and 23.02. Although the manual claims these files are automatically created I cannot produce them in any version newer than 20.10.
In OpenMolcas 23.02 specifically, I thought I found the proper file to edit in /src/nq_util/drvnq_inner.F90; there are lines of code between "# ifdef _DEBUGPRINT_" and "# endif" which are the same as those from drvnq_internal.f from OpenMolcas 20.10 and print the desired lines in the .McDens file. However, trying all of the following have prevented compilation from completing on a Centos 7.9 system:
Uncomment "!# define _DEBUGPRINT_" on Line 37. Compiling lucia_util_obj fails with Intel 2022 compilers and MKL. Compiling cholesky_util_obj fails with GCC 11.1.0 and OpenBLAS 0.3.20.
Setting _DEBUGPRINT_ as a debug definition with ccmake. Compilation of lucia_util_obj fails for both of the above compilers and math libraries.
Removing the '# ifdef _DEBUGPRINT_' and '# endif' statements from drvnq_inner.F90. Compilation of lucia_util_obj fails for Intel 2022 compilers and MKL.
Please, if anyone knows the proper way to enable the .McDens file creation procedure as in OpenMolcas 20.10, please share the steps I can take here. Thank you!
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