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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_1D_P_INTEGRALS
+
+ ( SHELLP,
+ NGEXCEN,
+ WTS,
+ R1X,R1Y,R1Z,
+ R2,
+
+ INT1DX,
+ INT1DY,
+ INT1DZ )
+
C------------------------------------------------------------------------
C OPERATION : OED__NAI_1D_P_INTEGRALS
C MODULE : ONE ELECTRON INTEGRALS DIRECT
C MODULE-ID : OED
C SUBROUTINES : none
C DESCRIPTION : This operation calculates a full table of 1D P X,Y,Z
C nuclear attraction integrals using the Rys vertical
C recurrence scheme explained below.
C
C The recurrence scheme is due to Rys, Dupuis and King,
C J. Comp. Chem. 4, p.154-157 (1983).
C
C
C INT1D (0,0) = 1.D0 (* WEIGHT for the 1DX case)
C INT1D (1,0) = R1 (* WEIGHT for the 1DX case)
C
C For I = 1,...,SHELLP-1
C INT1D (I+1,0) = I * R2 * INT1D (I-1,0)
C + R1 * INT1D (I,0)
C
C
C The 1D P X,Y,Z integrals are calculated for all nuclear
C centers, all exponent pairs and all quadrature points
C simultaneously and placed into a 2-dimensional array.
C
C
C Input:
C
C SHELLP = maximum shell type A+B
C NGEXCEN = # of roots times # of primitive
C exponent pairs times # of nuclear
C attraction centers
C WTS = all quadrature weights
C R1x = the VRR R1-coefficients (individual
C cartesian components x=X,Y,Z) for
C shell expansion on center P
C R2 = the coordinate independent VRR
C R2-coefficients
C
C
C Output:
C
C INT1Dx = all 1D P nuclear attraction
C integrals for each cartesian
C component (x = X,Y,Z)
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
INTEGER I,N
INTEGER I1,I2
INTEGER NGEXCEN
INTEGER SHELLP
DOUBLE PRECISION F
DOUBLE PRECISION ONE
DOUBLE PRECISION R2N
DOUBLE PRECISION R1X (1:NGEXCEN)
DOUBLE PRECISION R1Y (1:NGEXCEN)
DOUBLE PRECISION R1Z (1:NGEXCEN)
DOUBLE PRECISION R2 (1:NGEXCEN)
DOUBLE PRECISION WTS (1:NGEXCEN)
DOUBLE PRECISION INT1DX (1:NGEXCEN,0:SHELLP)
DOUBLE PRECISION INT1DY (1:NGEXCEN,0:SHELLP)
DOUBLE PRECISION INT1DZ (1:NGEXCEN,0:SHELLP)
PARAMETER (ONE = 1.D0)
C
C
C------------------------------------------------------------------------
C
C
C ...initialize 1D nuclear attraction integrals.
C
C
DO 100 N = 1,NGEXCEN
INT1DX (N,0) = WTS (N)
INT1DY (N,0) = ONE
INT1DZ (N,0) = ONE
100 CONTINUE
IF (SHELLP.EQ.0) RETURN
C
C
C ...proceed, if total shell is > s-shell.
C
C
DO 200 N = 1,NGEXCEN
INT1DX (N,1) = WTS (N) * R1X (N)
INT1DY (N,1) = R1Y (N)
INT1DZ (N,1) = R1Z (N)
200 CONTINUE
F = ONE
DO 220 I = 2,SHELLP
I1 = I - 1
I2 = I - 2
DO 230 N = 1,NGEXCEN
R2N = F * R2 (N)
INT1DX (N,I) = R2N * INT1DX (N,I2)
+ + R1X (N) * INT1DX (N,I1)
INT1DY (N,I) = R2N * INT1DY (N,I2)
+ + R1Y (N) * INT1DY (N,I1)
INT1DZ (N,I) = R2N * INT1DZ (N,I2)
+ + R1Z (N) * INT1DZ (N,I1)
230 CONTINUE
F = F + ONE
220 CONTINUE
C
C
C ...ready!
C
C
RETURN
END
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