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C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
SUBROUTINE ERD__NORMALIZE_CARTESIAN
+
+ ( M,
+ NXYZ,
+ L,
+ NORM,
+
+ BATCH )
+
C------------------------------------------------------------------------
C OPERATION : ERD__NORMALIZE_CARTESIAN
C MODULE : ELECTRON REPULSION INTEGRALS DIRECT
C MODULE-ID : ERD
C SUBROUTINES : none
C DESCRIPTION : This operation normalizes a cartesian monomial part
C of a batch of contracted cartesian gaussian integrals.
C The normalization factors are xyz-exponent dependent
C and are given for a specific monomial as:
C
C ______________________
C l m n / 2^(2L)
C x y z --> / -----------------------
C \/ (2l-1)!!(2m-1)!!(2n-1)!!
C
C
C where L = l+m+n. The best way to deal with these
C factors for a complete set of monomials for fixed L
C is to split up each factor into its l-,m- and n-
C component:
C
C _______ _______ _______
C / 2^(2l) / 2^(2m) / 2^(2n)
C / ------- * / ------- * / -------
C \/ (2l-1)!! \/ (2m-1)!! \/ (2n-1)!!
C
C
C These factors are passed in argument as NORM.
C
C
C Input:
C
C M = # of elements not involved in the
C normalization (invariant indices)
C NXYZ = # of monomials for shell L
C L = the shell type for which the
C normalization will be done
C NORM = individual normalization factors
C for each monomial exponent
C BATCH = batch of unnormalized integrals
C
C Output:
C
C BATCH = batch of normalized integrals
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
INTEGER I,L,M,N,X,Y,Z
INTEGER NXYZ
INTEGER YBEG
DOUBLE PRECISION SCALAR
DOUBLE PRECISION XNORM
DOUBLE PRECISION NORM (0:L)
DOUBLE PRECISION BATCH (1:M,1:NXYZ)
C
C
C------------------------------------------------------------------------
C
C
C ...generate monomial exponents lmn in appropriate
C sequence and normalize integrals.
C
C
N = 0
DO 100 X = L,0,-1
XNORM = NORM (X)
YBEG = L - X
DO 110 Y = YBEG,0,-1
Z = YBEG - Y
SCALAR = XNORM * NORM (Y) * NORM (Z)
N = N + 1
DO 120 I = 1,M
BATCH (I,N) = SCALAR * BATCH (I,N)
120 CONTINUE
110 CONTINUE
100 CONTINUE
C
C
C ...ready!
C
C
RETURN
END
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