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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 OED__NAI_DERV_INT1D_TO_A0
+
+ ( SHELLA,
+ NEXP,NGQPCEN,NGEXCEN,
+ NXYZA,
+ INT1DX,INT1DY,INT1DZ,
+ DIFFY,DIFFZ,
+ TEMP1,TEMP2,
+ SCALE,
+
+ BATCH )
+
C------------------------------------------------------------------------
C OPERATION : OED__NAI_DERV_INT1D_TO_A0
C MODULE : ONE ELECTRON INTEGRALS DIRECT
C MODULE-ID : OED
C SUBROUTINES : none
C DESCRIPTION : This routine assembles the set of batches of cartesian
C derivative nuclear attraction integrals [A|0] or [0|A],
C adding up the contributions from all the 1D A0 or 0A
C integrals for all nuclear centers.
C
C Simplified version of the general AB routine to reduce
C loop overheads for those cases where there is at least
C one s-shell. For comments and details see the general
C AB routine.
C
C
C Input:
C
C SHELLA = shell types for contraction shell A
C NEXP = current # of exponent pairs
C NGQPCEN = product of # of gaussian quadrature
C points (roots) times # of nuclear
C attraction centers
C NGEXCEN = product of # of gaussian quadrature
C points times # of exponent pairs
C times # of nuclear attraction
C centers
C NXYZA = # of cartesian monomials for shell A
C INT1Dx = all current 1D A0/0A derivative
C nuclear attraction integrals for
C each cartesian component (x = X,Y,Z)
C DIFFx = is true, if differentiation was
C performed along the x=Y,Z direction
C TEMP1(2) = scratch arrays holding intermediate
C 1D A0/0A derivative integral
C products
C SCALE = the NGEXCEN scaling factors
C
C
C Output:
C
C BATCH = batch of primitive cartesian
C [A|0] or [0|A] derivative nuclear
C attraction integrals corresponding
C to all current exponent pairs
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL DIFFY,DIFFZ
INTEGER I,K,M,N
INTEGER NEXP,NGQPCEN,NGEXCEN
INTEGER NXYZA
INTEGER SHELLA
INTEGER XA,YA,ZA
INTEGER YAMAX
DOUBLE PRECISION SUM
DOUBLE PRECISION ZERO
DOUBLE PRECISION SCALE (1:NGEXCEN)
DOUBLE PRECISION TEMP1 (1:NGEXCEN)
DOUBLE PRECISION TEMP2 (1:NGEXCEN)
DOUBLE PRECISION BATCH (1:NEXP,1:NXYZA)
DOUBLE PRECISION INT1DX (1:NGEXCEN,0:SHELLA)
DOUBLE PRECISION INT1DY (1:NGEXCEN,0:SHELLA)
DOUBLE PRECISION INT1DZ (1:NGEXCEN,0:SHELLA)
PARAMETER (ZERO = 0.D0)
C
C
C------------------------------------------------------------------------
C
C
C ...outer loop over x-contribution. No skipping of
C x-contribution of 0-type can be done here,
C since the 1DX integrals carry the Rys weight!
C
C
I = 0
DO 100 XA = SHELLA,0,-1
YAMAX = SHELLA - XA
DO N = 1,NGEXCEN
TEMP1 (N) = SCALE (N) * INT1DX (N,XA)
END DO
C
C
C ...inner loop over y-contribution. Skip the multiplication
C of y-contributions, if no y-coordinate derivative
C was formed and we have a 0-contribution, as then the
C 1DY integrals are equal to 1.
C
C
DO 110 YA = YAMAX,0,-1
I = I + 1
ZA = YAMAX - YA
IF (.NOT.DIFFY .AND. YA.EQ.0) THEN
DO N = 1,NGEXCEN
TEMP2 (N) = TEMP1 (N)
END DO
ELSE
DO N = 1,NGEXCEN
TEMP2 (N) = TEMP1 (N) * INT1DY (N,YA)
END DO
END IF
C
C
C ...skip multiplication of z-contributions, if we
C have a 0-type and no derivations were performed
C on the z-coordinate, as then the 1DZ integrals
C are equal to 1. All info concerning all three
C x,y and z contributions have been collected for all
C exponent pairs, nuclear centers and quadrature points
C at once. Sum up the 1D X,Y,Z integral products over
C the nuclear centers and the quadrature points to
C the appropriate place of the [A|0] or [0|A] batch.
C
C
IF (.NOT.DIFFZ .AND. ZA.EQ.0) THEN
K = 0
DO M = 1,NEXP
SUM = ZERO
DO N = 1,NGQPCEN
SUM = SUM + TEMP2 (K+N)
END DO
K = K + NGQPCEN
BATCH (M,I) = SUM
END DO
ELSE
K = 0
DO M = 1,NEXP
SUM = ZERO
DO N = 1,NGQPCEN
SUM = SUM + TEMP2 (K+N) * INT1DZ (K+N,ZA)
END DO
K = K + NGQPCEN
BATCH (M,I) = SUM
END DO
END IF
C
C
C ...next z- and y-contributions.
C
C
110 CONTINUE
C
C
C ...next x-contribution.
C
C
100 CONTINUE
C
C
C ...ready!
C
C
RETURN
END
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