Known Bugs - Revision history

import>Am592: /* 2-index integrals in integrals.F90 and Cartesian bases */

2009-05-13T16:17:32Z

2-index integrals in integrals.F90 and Cartesian bases

← Older revision		Revision as of 16:17, 13 May 2009
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	See [[CamCASP/Programming/1 \| Basis Functions]] for more details.		See [[CamCASP/Programming/1 \| Basis Functions]] for more details.
			--[[User:am592\|alston]] 17:17, 13 May 2009 (BST)

import>Am592 at 16:17, 13 May 2009

2009-05-13T16:17:23Z

← Older revision		Revision as of 16:17, 13 May 2009
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	* '''subroutine compare_geometries~~'''~~		==subroutine compare_geometries==

	This subroutine is quite primitive and limited in capability. Because of this, there are cases where it fails. Some are:		This subroutine is quite primitive and limited in capability. Because of this, there are cases where it fails. Some are:
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	--[[User:am592\|alston]] 16:29, 19 October 2008 (BST)		--[[User:am592\|alston]] 16:29, 19 October 2008 (BST)

	* '''Differences in results with and without rotation of integrals~~'''~~		==Differences in results with and without rotation of integrals==

	I have noticed that OVERLAP integrals (water dimer vtz/vtz) calculated by rotation of integrals (REDO-DF-ON-ROTATION false) differ by about 1% or less from integrals calculated by repeating the density-fitting.		I have noticed that OVERLAP integrals (water dimer vtz/vtz) calculated by rotation of integrals (REDO-DF-ON-ROTATION false) differ by about 1% or less from integrals calculated by repeating the density-fitting.
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	FIXED. It was a normalization problem. Now the differences are about 0.01%. These are negligible. --[[User:am592\|alston]] 14:23, 4 November 2008 (GMT)		FIXED. It was a normalization problem. Now the differences are about 0.01%. These are negligible. --[[User:am592\|alston]] 14:23, 4 November 2008 (GMT)

			==2-index integrals in integrals.F90 and Cartesian bases==
			The 2-index integrals in integrals.F90 will not be consistent with DALTON if Cartesian basis functions are used in the main basis. So, if integral_switch = 1, i.e., no density-fitting for some integrals, and you request NUCA,OOBB, then the normalization of the integrals (before transformation from AOs to MOs) needs to be adjusted to be consistent with DALTON. There is no problem if the main basis uses spherical GTOs (which is generally the case), but there is an inconsistency if the main basis uses Cartesian GTOs.

			This can be resolved if a call to '''subroutine norm_integrals2''' is made in this case.

			See [[CamCASP/Programming/1 \| Basis Functions]] for more details.

import>Am592 at 14:23, 4 November 2008

2008-11-04T14:23:59Z

← Older revision		Revision as of 14:23, 4 November 2008
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	The distributed overlap integrals differ in all cases by 1% or less.		The distributed overlap integrals differ in all cases by 1% or less.
	--[[User:am592\|alston]] 19:16, 30 October 2008 (GMT)		--[[User:am592\|alston]] 19:16, 30 October 2008 (GMT)

			FIXED. It was a normalization problem. Now the differences are about 0.01%. These are negligible. --[[User:am592\|alston]] 14:23, 4 November 2008 (GMT)

import>Am592 at 19:19, 30 October 2008

2008-10-30T19:19:31Z

← Older revision		Revision as of 19:19, 30 October 2008
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			[[ CamCASP ]] => [[ Known Bugs ]]


	* '''subroutine compare_geometries'''		* '''subroutine compare_geometries'''

import>Am592 at 19:16, 30 October 2008

2008-10-30T19:16:54Z

← Older revision		Revision as of 19:16, 30 October 2008
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	The distributed overlap integrals differ in all cases by 1% or less.		The distributed overlap integrals differ in all cases by 1% or less.
			--[[User:am592\|alston]] 19:16, 30 October 2008 (GMT)

import>Am592 at 19:16, 30 October 2008

2008-10-30T19:16:44Z

← Older revision		Revision as of 19:16, 30 October 2008
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	# For a diatomic molecule with a centre of symmetry, a rotation about the symmetry axis will result in '''same=F''' and '''translated=T''' (because the sites are translated by equal distances). This is false.		# For a diatomic molecule with a centre of symmetry, a rotation about the symmetry axis will result in '''same=F''' and '''translated=T''' (because the sites are translated by equal distances). This is false.
	--[[User:am592\|alston]] 16:29, 19 October 2008 (BST)		--[[User:am592\|alston]] 16:29, 19 October 2008 (BST)

			* '''Differences in results with and without rotation of integrals'''

			I have noticed that OVERLAP integrals (water dimer vtz/vtz) calculated by rotation of integrals (REDO-DF-ON-ROTATION false) differ by about 1% or less from integrals calculated by repeating the density-fitting.

			The differences in the total overlap seem to vanish if the molecules are not translated. So does that mean that the integrals calculated in CamCASP are not translationally invariant?

			The distributed overlap integrals differ in all cases by 1% or less.

import>Am592 at 15:29, 19 October 2008

2008-10-19T15:29:57Z

New page

* '''subroutine compare_geometries'''

This subroutine is quite primitive and limited in capability. Because of this, there are cases where it fails. Some are:
# If the molecule distorts, all that will be reported is '''same=F''' and '''translation=F'''. Currently, this is taken to mean the molecule has been rotated, which would be false.
# For a diatomic molecule with a centre of symmetry, a rotation about the symmetry axis will result in '''same=F''' and '''translated=T''' (because the sites are translated by equal distances). This is false.
--[[User:am592|alston]] 16:29, 19 October 2008 (BST)