CamCASP/Bugs/6 - Revision history

import>Am592: /* Error because molecule reference is not correctly set */

2009-05-13T16:05:18Z

Error because molecule reference is not correctly set

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 ===Error because molecule reference is not correctly set ===
-See [[ CamCASP/Programming/4 | Rotations]] for more on this bug. It is present in 5.4.00. Basically what happens is that the molecular geometry and orbitals have been updated to be consistent, but the rotation (and translation) field is not re-set to NULL. So, at some point in the code, the rotation could be re-applied and this would make the geometry and orbitals inconsistent.
+See [[ CamCASP/Programming/4 | Rotations]] for more on this bug. It is present in 5.4.00.
 === Error in <math>E^{(1)}_{\rm elst}</math> when dimer DF is not done ===

import>Am592: /* Bugs that arise when rotation are performed */

2009-05-13T15:58:32Z

Bugs that arise when rotation are performed

← Older revision		Revision as of 15:58, 13 May 2009
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	==Bugs that arise when rotation are performed==		==Bugs that arise when rotation are performed==

			===Error because molecule reference is not correctly set ===

			See [[ CamCASP/Programming/4 \| Rotations]] for more on this bug. It is present in 5.4.00. Basically what happens is that the molecular geometry and orbitals have been updated to be consistent, but the rotation (and translation) field is not re-set to NULL. So, at some point in the code, the rotation could be re-applied and this would make the geometry and orbitals inconsistent.

			This has been fixed as follows:
			* Subroutine set_reference is called when the molecule is created in the MOLECULE block. This does the updating and sets the reference correctly. The molecular rotation and translation fields are then nullified so everything is consistent.
			* The EDIT block is provided with a '''REFERENCE''' command that allows the user to set the reference manually. So, if geometry and orbitals are updated in this block, the REFERENCE command must be called.

	=== Error in <math>E^{(1)}_{\rm elst}</math> when dimer DF is not done ===		=== Error in <math>E^{(1)}_{\rm elst}</math> when dimer DF is not done ===

import>Am592 at 15:36, 11 May 2009

2009-05-11T15:36:52Z

New page

[[ CamCASP ]] => [[ CamCASP/Bugs | Bugs ]]

==Bugs that arise when rotation are performed==

=== Error in <math>E^{(1)}_{\rm elst}</math> when dimer DF is not done ===
* Version: 5.4.00 and earlier
* Basis: Spherical auxiliary basis.
* Effects: '''S___,_A_B''' and any integral and energy that depends on this.

Whether of not you do the dimer DF should have nothing to do with <math>E^{(1)}_{\rm elst}</math>, but version 5.4.00 of the code has an error in '''j_matrix.F90''' that results in an error if the dimer DF is not done before calculating the electrostatic energy (or any energy that uses the ''S___,_A_B'' integrals). This occurred because '''norm_integrals2''' was not called even though it is needed if the auxiliary basis uses shperical GTOs.

FIXED: I've now added code to make the call to norm_integrals2. Seems to work.