CamCASP/Bugs: Difference between revisions
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Problem with read_mo_coeffs. Changing the .AO DELETE parameter to 1e-12 or even zero doesn't fix this problem. Maybe the number of MOs should be passed from Dalton to camcasp? |
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Error reading MO file vectA.data |
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* Maybe this file does not correspond to this given basis? |
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* Was the MO file generated by code compiled with the same |
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compiler as CamCASP? |
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* If orbitals were deleted by the SCF code due to linear |
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dependencies, there would be an inconsistency in the no. of MOs |
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on file and the no. of MOs expected by this code. |
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For DALTON, use the .AO DELETE command to prevent deletion. |
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Basis name is CO2_a |
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size = 276 |
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IOSTAT = 219 |
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ERROR code -1 from routine read_mo_coeffs |
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which was called by routine fill_mo_data |
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at line number 632 |
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ERROR code -1 from routine fill_mo_data |
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which was called by routine create_molecule |
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at line number 467 |
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AJS |
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pgf90 -O2 -DPGF90 -DCADPAC -DGAMESS -DSAPT2002 -DSIGNED_INTEGER -Mpreprocess -fastsse -r8 -Bstatic |
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-c /home/ajs1/camcasp-5.2/src/type_operations.f90 -o type_operations.o<br /> |
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PGF90-S-0142-df_type is not a member of this RECORD (/home/ajs1/camcasp-5.2/src/type_operations.f90: |
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478)<br /> |
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PGF90-S-0142-df_type is not a member of this RECORD (/home/ajs1/camcasp-5.2/src/type_operations.f90: |
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478)<br /> |
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0 inform, 0 warnings, 2 severes, 0 fatal for copy_type_df_parameters |
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That bug would arise if the definition of type(df_parameters) in types.f90 was not consistent with the denfinition expected in type_operations.f90. The definition was recently changed, and tests on my installation (using G95 and GFortran) do not show the error. |
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So what could have happened? |
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* Something went wrong with the svn update command and types.f90 is not the current one. |
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* make did not re-build types.f90 |
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--alston 15:48, 19 October 2008 (BST) |
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Bug fixed. Problem was in the Makefile -- Makefile_body and Makefile_c were not passing correct arguments to compile.pl |
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AJS |
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Revision as of 13:24, 20 October 2008
2. Problem with read_mo_coeffs.
1. Bug in type_operations.f90.