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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__OVL3C_F00_PCGTO_BLOCK
+
+ ( NBATCH,NINT1D,
+ ATOMIC,
+ MIJ,MK,MIJK,
+ NIJ,NIJBEG,NIJEND,NK,NKBEG,NKEND,
+ NPGTOI,NPGTOJ,NPGTOK,
+ NXYZFT,NXYZQ,
+ SHELLA,SHELLQ,
+ XA,YA,ZA,XI,YI,ZI,XJ,YJ,ZJ,XK,YK,ZK,
+ ALPHAI,ALPHAJ,ALPHAK,
+ PRIMI,PRIMJ,PRIMK,
+ NORMI,NORMJ,NORMK,
+ RHOIJK,
+ QAX,QAY,QAZ,QINVHF,SCALE,
+ INT1DX,INT1DY,INT1DZ,
+
+ BATCH )
+
C------------------------------------------------------------------------
C OPERATION : OED__OVL3C_F00_PCGTO_BLOCK
C MODULE : ONE ELECTRON INTEGRALS DIRECT
C MODULE-ID : OED
C SUBROUTINES : OED__OVL_1D_INTEGRALS
C OED__OVL_INT1D_TO_E0
C DESCRIPTION : This operation calculates a batch of unnormed 3-center
C overlap integrals between primitive cartesian gaussians
C for the shell range:
C
C [F00] , F = A to Q = A + B + C
C ij,k
C
C for the block of ij exponent pairs and the block
C of k exponents. The total number of 3-center overlap
C integrals generated here is thus given by the total
C number of cartesian monomials NXYZFT times the total
C number of exponents MIJK in the present block.
C
C On exit, the batch elements will be stored as:
C
C batch (ij,k,nxyzft)
C
C Note especially that the labels corresponding to the
C cartesian monomials part refer to the A,B,C shells,
C while the the labels corresponding to the primitives
C and contraction indices refer to the I,J,K shells.
C
C
C Input:
C
C NBATCH = size of the primitive cartesian
C integral batch
C NINT1D = space needed for each of the 1D
C X,Y,Z integral arrays
C ATOMIC = indicates, if purely atomic
C integrals will be evaluated
C MIJ = current # of ij primitive index
C pairs corresponding to the
C contracted shell pair I,J
C MK = current # of k exponent indices
C corresponding to the contracted
C shell K
C MIJK = current # of ij primitive index
C pairs times current # of k
C exponent indices
C NIJ = total # of ij primitive index
C pairs for the contracted shell
C pair I,J
C NIJBEG(END) = first(last) ij primitive index
C defining the ij block
C NK = total # of k exponent indices
C corresponding to the contracted
C shell K
C NKBEG(END) = first(last) k primitive index
C defining the k block
C NPGTOx = # of primitives per contraction
C for contraction shells x = I,J,K
C NXYZFT = sum of # of cartesian monomials
C for all shells in the range
C F = A,...,Q=A+B+C
C NXYZQ = # of cartesian monomials for
C the Q=A+B+C shell
C SHELLx = the shell type for contraction
C shells x = A and Q=A+B+C
C Xx,Yx,Zx = the x,y,z-coordinates for centers
C x = A,I,J,K
C ALPHAx = the primitive exponents for
C contraction shells x = I,J,K
C PRIMx = i,j,k labels of primitives for
C the respective contraction shells
C x = I,J,K
C NORMx = the normalization factors due to
C the primitive exponents for the
C contraction shells x = I,J,K
C RHOIJK = the complete set of NIJ * NK
C exponential prefactors between
C contraction shells I,J and K
C QAx = will hold current MIJK coordinate
C x=X,Y,Z differences Q-A between
C centers Q and A
C QINVHF = will hold current MIJK values of
C 1/(2*Q), where Q are the exponent
C sums for contraction shells I,J
C and K
C SCALE = will hold current MIJK values of
C scaling factors
C INT1Dx = will hold all current 1D integrals
C for each cartesian component
C (x = X,Y,Z)
C
C Output:
C
C BATCH = current batch of primitive
C cartesian 3-center overlap [F00]
C integrals
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL ATOMIC
INTEGER I,J,K,M,P
INTEGER IJ
INTEGER MIJ,MK,MIJK
INTEGER NBATCH,NINT1D
INTEGER NIJ,NIJBEG,NIJEND,NK,NKBEG,NKEND
INTEGER NPGTOI,NPGTOJ,NPGTOK
INTEGER NXYZFT,NXYZQ
INTEGER SHELLA,SHELLQ
INTEGER PRIMI (1:NIJ)
INTEGER PRIMJ (1:NIJ)
INTEGER PRIMK (1:NK)
DOUBLE PRECISION EXPI,EXPJ,EXPK
DOUBLE PRECISION KNORM
DOUBLE PRECISION QINV
DOUBLE PRECISION QXI,QXJ,QXK,QYI,QYJ,QYK,QZI,QZJ,QZK
DOUBLE PRECISION XA,YA,ZA,XI,YI,ZI,XJ,YJ,ZJ,XK,YK,ZK
DOUBLE PRECISION ZERO,HALF,ONE,ONEP5
DOUBLE PRECISION ALPHAI (1:NPGTOI)
DOUBLE PRECISION ALPHAJ (1:NPGTOJ)
DOUBLE PRECISION ALPHAK (1:NPGTOK)
DOUBLE PRECISION NORMI (1:NPGTOI)
DOUBLE PRECISION NORMJ (1:NPGTOJ)
DOUBLE PRECISION NORMK (1:NPGTOK)
DOUBLE PRECISION RHOIJK (1:NIJ,1:NK)
DOUBLE PRECISION BATCH (1:NBATCH)
DOUBLE PRECISION QAX (1:MIJK)
DOUBLE PRECISION QAY (1:MIJK)
DOUBLE PRECISION QAZ (1:MIJK)
DOUBLE PRECISION QINVHF (1:MIJK)
DOUBLE PRECISION SCALE (1:MIJK)
DOUBLE PRECISION INT1DX (1:NINT1D)
DOUBLE PRECISION INT1DY (1:NINT1D)
DOUBLE PRECISION INT1DZ (1:NINT1D)
PARAMETER (ZERO = 0.D0)
PARAMETER (HALF = 0.5D0)
PARAMETER (ONE = 1.D0)
PARAMETER (ONEP5 = 1.5D0)
C
C
C------------------------------------------------------------------------
C
C
C ...calculate the quantities needed to establish the
C 1D overlap integrals.
C
C
IF (ATOMIC) THEN
M = 0
DO 100 P = NKBEG,NKEND
K = PRIMK (P)
EXPK = ALPHAK (K)
KNORM = NORMK (K)
DO 110 IJ = NIJBEG,NIJEND
M = M + 1
I = PRIMI (IJ)
J = PRIMJ (IJ)
QINV = ONE / (ALPHAI (I) + ALPHAJ (J) + EXPK)
QINVHF (M) = HALF * QINV
SCALE (M) = NORMI (I) * NORMJ (J) * KNORM
+ * (QINV ** ONEP5)
110 CONTINUE
100 CONTINUE
ELSE
M = 0
DO 200 P = NKBEG,NKEND
K = PRIMK (P)
EXPK = ALPHAK (K)
KNORM = NORMK (K)
QXK = EXPK * XK
QYK = EXPK * YK
QZK = EXPK * ZK
DO 220 IJ = NIJBEG,NIJEND
M = M + 1
I = PRIMI (IJ)
J = PRIMJ (IJ)
EXPI = ALPHAI (I)
EXPJ = ALPHAJ (J)
QXI = EXPI * XI
QYI = EXPI * YI
QZI = EXPI * ZI
QXJ = EXPJ * XJ
QYJ = EXPJ * YJ
QZJ = EXPJ * ZJ
QINV = ONE / (EXPI + EXPJ + EXPK)
QAX (M) = QINV * (QXI + QXJ + QXK) - XA
QAY (M) = QINV * (QYI + QYJ + QYK) - YA
QAZ (M) = QINV * (QZI + QZJ + QZK) - ZA
QINVHF (M) = HALF * QINV
SCALE (M) = NORMI (I) * NORMJ (J) * KNORM
+ * RHOIJK (IJ,K) * (QINV ** ONEP5)
220 CONTINUE
200 CONTINUE
END IF
C
C
C ...perform the following steps:
C
C 1) construct all 1D x,y,z overlap integrals for
C all present ij,k triples.
C
C 2) assemble the complete [F00] 3-center overlap
C batch for all ij,k triples using the 1D integrals.
C Arrays QAX and QAY are passed as scratch arrays.
C Note, that for that purpose we can use the routine
C which generates the [E|0] batches for the normal
C 2-center overlap integrals.
C
C
CALL OED__OVL_1D_INTEGRALS
+
+ ( SHELLQ,0,
+ ATOMIC,
+ MIJK,
+ QAX,QAY,QAZ,
+ QINVHF,
+ ZERO,ZERO,ZERO,
+
+ INT1DX,
+ INT1DY,
+ INT1DZ )
+
+
CALL OED__OVL_INT1D_TO_E0
+
+ ( SHELLA,SHELLQ,
+ ATOMIC,
+ MIJK,
+ NXYZFT,NXYZQ,
+ INT1DX,INT1DY,INT1DZ,
+ QAX,QAY,
+ SCALE,
+
+ BATCH )
+
+
C
C
C ...ready!
C
C
RETURN
END
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