CamCASP/Bugs: Difference between revisions
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[[ CamCASP ]] => [[ CamCASP/Bugs | Bugs ]] |
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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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==CamCASP Bugs== |
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ERROR in read_mo_coeffs |
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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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9. [[CamCASP/Bugs/9 | Errors in Second-order Energies ]] |
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AJS |
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8. [[CamCASP/Bugs/8 | Errors in Energy Scan ]] |
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7. [[CamCASP/Bugs/7 | Incorrect behaviour of polarizabilities ]] |
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6. [[CamCASP/Bugs/6 | Rotation bugs ]] |
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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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5. [[CamCASP/Bugs/5|GAMINT bugs]] FIXED |
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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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4. [[CamCASP/Bugs/4|Units inconsistency in CLUSTER]] |
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So what could have happened? |
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3. [[CamCASP/Bugs/3|Problem with rotation of integrals]] FIXED |
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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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2. [[CamCASP/Bugs/2|Problem with read_mo_coeffs]] IS THIS BUG STILL RELEVANT? Yes!--[[User:am592|alston]] 16:05, 30 June 2011 (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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Latest revision as of 17:10, 14 November 2011
CamCASP Bugs
9. Errors in Second-order Energies
7. Incorrect behaviour of polarizabilities
5. GAMINT bugs FIXED
4. Units inconsistency in CLUSTER
3. Problem with rotation of integrals FIXED
2. Problem with read_mo_coeffs IS THIS BUG STILL RELEVANT? Yes!--alston 16:05, 30 June 2011 (BST)
1. Bug in type_operations.f90 FIXED
--ajs1 14:40, 20 October 2008 (BST)