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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__1111_CSGTO
+
+ ( IMAX,ZMAX,
+ NALPHA,NCOEFF,NCSUM,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL2,SHELL3,SHELL4,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ ALPHA,CC,CCBEG,CCEND,
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ L1CACHE,TILE,NCTROW,
+ SCREEN,
+ ICORE,
+
+ NBATCH,
+ NFIRST,
+ ZCORE )
+
C------------------------------------------------------------------------
C OPERATION : ERD__1111_CSGTO
C MODULE : ELECTRON REPULSION INTEGRALS DIRECT
C MODULE-ID : ERD
C SUBROUTINES : ERD__SET_IJ_KL_PAIRS
C ERD__1111_DEF_BLOCKS
C ERD__PREPARE_CTR
C ERD__SSSS_PCGTO_BLOCK
C ERD__SSSP_PCGTO_BLOCK
C ERD__SSPP_PCGTO_BLOCK
C ERD__SPPP_PCGTO_BLOCK
C ERD__PPPP_PCGTO_BLOCK
C ERD__CTR_4INDEX_BLOCK
C ERD__CTR_RS_EXPAND
C ERD__CTR_TU_EXPAND
C ERD__CTR_4INDEX_REORDER
C ERD__MAP_IJKL_TO_IKJL
C DESCRIPTION : This operation calculates a batch of contracted
C electron repulsion integrals on up to four different
C centers between spherical gaussian type shells.
C
C Special fast routine for integrals involving s- and
C p-type shells only!
C
C
C Input (x = 1,2,3 and 4):
C
C IMAX,ZMAX = maximum integer,flp memory
C NALPHA = total # of exponents
C NCOEFF = total # of contraction coeffs
C NCSUM = total # of contractions
C NCGTOx = # of contractions for csh x
C NPGTOx = # of primitives per contraction
C for csh x
C SHELLx = the shell type for csh x
C Xy,Yy,Zy = the x,y,z-coordinates for centers
C y = 1,2,3 and 4
C ALPHA = primitive exponents for csh
C 1,2,3,4 in that order
C CC = full set (including zeros) of
C contraction coefficients for csh
C 1,2,3,4 in that order, for each
C csh individually such that an
C (I,J) element corresponds to the
C I-th primitive and J-th contraction.
C CC(BEG)END = (lowest)highest nonzero primitive
C index for contractions for csh
C 1,2,3,4 in that order. They are
C different from (1)NPGTOx only for
C segmented contractions
C FTABLE = Fm (T) table for interpolation
C in low T region
C MGRID = maximum m in Fm (T) table
C NGRID = # of T's for which Fm (T) table
C was set up
C TMAX = maximum T in Fm (T) table
C TSTEP = difference between two consecutive
C T's in Fm (T) table
C TVSTEP = Inverse of TSTEP
C L1CACHE = Size of level 1 cache in units of
C 8 Byte
C TILE = Number of rows and columns in
C units of 8 Byte of level 1 cache
C square tile array used for
C performing optimum matrix
C transpositions
C NCTROW = minimum # of rows that are
C accepted for blocked contractions
C SCREEN = is true, if screening will be
C done at primitive integral level
C ICORE = integer scratch space
C ZCORE (part) = flp scratch space
C
C Output:
C
C NBATCH = # of integrals in batch
C NFIRST = first address location inside the
C ZCORE array containing the first
C integral
C ZCORE = full batch of contracted (12|34)
C integrals over spherical gaussians
C starting at ZCORE (NFIRST)
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL ATOMIC,ATOM12,ATOM34,ATOM23
LOGICAL BLOCKED
LOGICAL EMPTY
LOGICAL EQUAL12,EQUAL34
LOGICAL MEMORY
LOGICAL REORDER
LOGICAL SCREEN
LOGICAL SWAPRS,SWAPTU
INTEGER CTMOVE,XTMOVE
INTEGER I,J,K,L
INTEGER IMAX,ZMAX
INTEGER IN,OUT
INTEGER INDEXR,INDEXS,INDEXT,INDEXU
INTEGER IPRIM1,IPRIM2,IPRIM3,IPRIM4
INTEGER IPUSED,IPSAVE,IPPAIR
INTEGER L1CACHE,TILE,NCTROW
INTEGER LCC1,LCC2,LCC3,LCC4
INTEGER LCCSEG1,LCCSEG2,LCCSEG3,LCCSEG4
INTEGER LEXP1,LEXP2,LEXP3,LEXP4
INTEGER MIJ,MKL,MIJKL
INTEGER MGRID,NGRID
INTEGER MXPRIM,MNPRIM
INTEGER NALPHA,NCOEFF,NCSUM
INTEGER NBATCH,NFIRST
INTEGER NCGTO1,NCGTO2,NCGTO3,NCGTO4,NCGTO12,NCGTO34
INTEGER NCGTOR,NCGTOS,NCGTOT,NCGTOU
INTEGER NCTR
INTEGER NIJ,NKL
INTEGER NIJBLK,NKLBLK,NIJBEG,NKLBEG,NIJEND,NKLEND
INTEGER NPGTO1,NPGTO2,NPGTO3,NPGTO4,NPGTO12,NPGTO34
INTEGER NPSIZE,NCSIZE,NWSIZE
INTEGER NXYZ1,NXYZ2,NXYZ3,NXYZ4,NXYZT
INTEGER SHELL1,SHELL2,SHELL3,SHELL4,SHELLP,SHELLT
INTEGER ZCBATCH,ZPBATCH,ZWORK,
+ ZNORM1,ZNORM2,ZNORM3,ZNORM4,
+ ZRHO12,ZRHO34,
+ ZP,ZPX,ZPY,ZPZ,ZSCPK2,
+ ZQ,ZQX,ZQY,ZQZ,ZSCQK2
INTEGER CCBEG (1:NCSUM)
INTEGER CCEND (1:NCSUM)
INTEGER ICORE (1:IMAX)
INTEGER IXOFF (1:4)
DOUBLE PRECISION PREFACT
DOUBLE PRECISION RN12SQ,RN34SQ
DOUBLE PRECISION SPNORM
DOUBLE PRECISION TMAX,TSTEP,TVSTEP
DOUBLE PRECISION X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4
DOUBLE PRECISION X12,Y12,Z12,X34,Y34,Z34
DOUBLE PRECISION ZERO,ONE
DOUBLE PRECISION ALPHA (1:NALPHA)
DOUBLE PRECISION CC (1:NCOEFF)
DOUBLE PRECISION ZCORE (1:ZMAX)
DOUBLE PRECISION FTABLE (0:MGRID,0:NGRID)
PARAMETER (ZERO = 0.D0)
PARAMETER (ONE = 1.D0)
PARAMETER (PREFACT = 9.027033336764101D0)
C
C
C------------------------------------------------------------------------
C
C
C ...decide as early as possible if a zero batch of
C integrals is expected.
C
C
SHELLP = SHELL1 + SHELL2
SHELLT = SHELLP + SHELL3 + SHELL4
ATOM12 = (X1.EQ.X2) .AND. (Y1.EQ.Y2) .AND. (Z1.EQ.Z2)
ATOM23 = (X2.EQ.X3) .AND. (Y2.EQ.Y3) .AND. (Z2.EQ.Z3)
ATOM34 = (X3.EQ.X4) .AND. (Y3.EQ.Y4) .AND. (Z3.EQ.Z4)
ATOMIC = (ATOM12 .AND. ATOM34 .AND. ATOM23)
IF (ATOMIC .AND. (MOD(SHELLT,2).EQ.1)) THEN
NBATCH = 0
RETURN
END IF
C
C
C ...set the pointers to the alpha exponents, contraction
C coefficients and segmented contraction boundaries.
C
C
LEXP1 = 1
LEXP2 = LEXP1 + NPGTO1
LEXP3 = LEXP2 + NPGTO2
LEXP4 = LEXP3 + NPGTO3
LCC1 = 1
LCC2 = LCC1 + NPGTO1 * NCGTO1
LCC3 = LCC2 + NPGTO2 * NCGTO2
LCC4 = LCC3 + NPGTO3 * NCGTO3
LCCSEG1 = 1
LCCSEG2 = LCCSEG1 + NCGTO1
LCCSEG3 = LCCSEG2 + NCGTO2
LCCSEG4 = LCCSEG3 + NCGTO3
C
C
C ...determine csh equality between center pairs 1,2
C and 3,4 in increasing order of complexity:
C
C centers -> shells -> exponents -> ctr coefficients
C
C
EQUAL12 = ATOM12
IF (EQUAL12) THEN
EQUAL12 = (SHELL1 .EQ. SHELL2)
+ .AND. (NPGTO1 .EQ. NPGTO2)
+ .AND. (NCGTO1 .EQ. NCGTO2)
IF (EQUAL12) THEN
K = LEXP1 - 1
L = LEXP2 - 1
DO 100 I = 1,NPGTO1
EQUAL12 = EQUAL12 .AND. (ALPHA (K+I).EQ.ALPHA (L+I))
100 CONTINUE
IF (EQUAL12) THEN
K = LCC1 - 1
L = LCC2 - 1
DO 110 J = 1,NCGTO1
IF (EQUAL12) THEN
DO 120 I = 1,NPGTO1
EQUAL12 = EQUAL12 .AND. (CC (K+I).EQ.CC (L+I))
120 CONTINUE
K = K + NPGTO1
L = L + NPGTO1
END IF
110 CONTINUE
END IF
END IF
END IF
EQUAL34 = ATOM34
IF (EQUAL34) THEN
EQUAL34 = (SHELL3 .EQ. SHELL4)
+ .AND. (NPGTO3 .EQ. NPGTO4)
+ .AND. (NCGTO3 .EQ. NCGTO4)
IF (EQUAL34) THEN
K = LEXP3 - 1
L = LEXP4 - 1
DO 130 I = 1,NPGTO3
EQUAL34 = EQUAL34 .AND. (ALPHA (K+I).EQ.ALPHA (L+I))
130 CONTINUE
IF (EQUAL34) THEN
K = LCC3 - 1
L = LCC4 - 1
DO 140 J = 1,NCGTO3
IF (EQUAL34) THEN
DO 150 I = 1,NPGTO3
EQUAL34 = EQUAL34 .AND. (CC (K+I).EQ.CC (L+I))
150 CONTINUE
K = K + NPGTO3
L = L + NPGTO3
END IF
140 CONTINUE
END IF
END IF
END IF
C
C
C ...calculate relevant data for the [12|34] batch of
C integrals, such as dimensions, total # of integrals
C to be expected, relevant ij and kl primitive exponent
C pairs, etc... The integral prefactor PREFACT has been
C set as a parameter, its value being = 16 / sqrt(pi).
C Calculate here also the overall norm factor SPNORM due
C to presence of s- or p-type shells. The contribution
C to SPNORM is very simple: each s-type shell -> * 1.0,
C each p-type shell -> * 2.0.
C
C
NXYZ1 = SHELL1 + SHELL1 + 1
NXYZ2 = SHELL2 + SHELL2 + 1
NXYZ3 = SHELL3 + SHELL3 + 1
NXYZ4 = SHELL4 + SHELL4 + 1
NXYZT = NXYZ1 * NXYZ2 * NXYZ3 * NXYZ4
IF (.NOT.ATOM12) THEN
X12 = X1 - X2
Y12 = Y1 - Y2
Z12 = Z1 - Z2
RN12SQ = X12 * X12 + Y12 * Y12 + Z12 * Z12
ELSE
X12 = ZERO
Y12 = ZERO
Z12 = ZERO
RN12SQ = ZERO
END IF
IF (.NOT.ATOM34) THEN
X34 = X3 - X4
Y34 = Y3 - Y4
Z34 = Z3 - Z4
RN34SQ = X34 * X34 + Y34 * Y34 + Z34 * Z34
ELSE
X34 = ZERO
Y34 = ZERO
Z34 = ZERO
RN34SQ = ZERO
END IF
IF (EQUAL12) THEN
NPGTO12 = (NPGTO1*(NPGTO1+1))/2
NCGTO12 = (NCGTO1*(NCGTO1+1))/2
ELSE
NPGTO12 = NPGTO1 * NPGTO2
NCGTO12 = NCGTO1 * NCGTO2
END IF
IF (EQUAL34) THEN
NPGTO34 = (NPGTO3*(NPGTO3+1))/2
NCGTO34 = (NCGTO3*(NCGTO3+1))/2
ELSE
NPGTO34 = NPGTO3 * NPGTO4
NCGTO34 = NCGTO3 * NCGTO4
END IF
NCTR = NCGTO12 * NCGTO34
IPRIM1 = 1
IPRIM2 = IPRIM1 + NPGTO12
IPRIM3 = IPRIM2 + NPGTO12
IPRIM4 = IPRIM3 + NPGTO34
SWAPRS = NPGTO1 .GT. NPGTO2
SWAPTU = NPGTO3 .GT. NPGTO4
SPNORM = ONE
IF (SHELL1.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
IF (SHELL2.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
IF (SHELL3.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
IF (SHELL4.EQ.1) THEN
SPNORM = SPNORM + SPNORM
END IF
CALL ERD__SET_IJ_KL_PAIRS
+
+ ( NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NPGTO12,NPGTO34,
+ ATOM12,ATOM34,
+ EQUAL12,EQUAL34,
+ SWAPRS,SWAPTU,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ RN12SQ,RN34SQ,
+ PREFACT,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ SCREEN,
+
+ EMPTY,
+ NIJ,NKL,
+ ICORE (IPRIM1),ICORE (IPRIM2),
+ ICORE (IPRIM3),ICORE (IPRIM4),
+ ZCORE (1) )
+
+
IF (EMPTY) THEN
NBATCH = 0
RETURN
END IF
C
C
C ...decide on the primitive [12|34] block size and
C return array sizes and pointers for the primitive
C [12|34] generation. Perform also some preparation
C steps for contraction.
C
C
MEMORY = .FALSE.
CALL ERD__1111_DEF_BLOCKS
+
+ ( ZMAX,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NIJ,NKL,
+ NCGTO12,NCGTO34,NCTR,
+ NXYZT,
+ L1CACHE,NCTROW,
+ MEMORY,
+
+ NIJBLK,NKLBLK,
+ NPSIZE,NCSIZE,NWSIZE,
+ MXPRIM,MNPRIM,
+ ZCBATCH,ZPBATCH,ZWORK,
+ ZNORM1,ZNORM2,ZNORM3,ZNORM4,
+ ZRHO12,ZRHO34,
+ ZP,ZPX,ZPY,ZPZ,ZSCPK2,
+ ZQ,ZQX,ZQY,ZQZ,ZSCQK2 )
+
+
BLOCKED = (NIJBLK.LT.NIJ) .OR. (NKLBLK.LT.NKL)
CALL ERD__PREPARE_CTR
+
+ ( NCSIZE,
+ NIJ,NKL,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL2,SHELL3,SHELL4,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ PREFACT,SPNORM,
+ EQUAL12,EQUAL34,
+ BLOCKED,
+ ZCORE (1),
+
+ ZCORE (ZNORM1),ZCORE (ZNORM2),
+ ZCORE (ZNORM3),ZCORE (ZNORM4),
+ ZCORE (ZRHO12),ZCORE (ZRHO34),
+ ZCORE (ZCBATCH) )
+
+
IPUSED = IPRIM4 + NPGTO34
IPSAVE = IPUSED + MNPRIM
IPPAIR = IPSAVE + MXPRIM
C
C
C ...evaluate [12|34] in blocks over ij and kl pairs
C and add to final contracted (12|34) with full
C contracted index ranges r,s,t,u. The keyword REORDER
C indicates, if the primitive [12|34] blocks needs to
C be transposed before being contracted.
C
C
REORDER = .FALSE.
IF (SHELLT.EQ.0) THEN
DO 1000 NIJBEG = 1,NIJ,NIJBLK
NIJEND = MIN0 (NIJBEG+NIJBLK-1,NIJ)
MIJ = NIJEND - NIJBEG + 1
DO 1100 NKLBEG = 1,NKL,NKLBLK
NKLEND = MIN0 (NKLBEG+NKLBLK-1,NKL)
MKL = NKLEND - NKLBEG + 1
MIJKL = MIJ * MKL
NPSIZE = NXYZT * MIJKL
CALL ERD__SSSS_PCGTO_BLOCK
+
+ ( NPSIZE,
+ ATOMIC,ATOM12,ATOM34,
+ MIJ,MKL,
+ NIJ,NIJBEG,NIJEND,NKL,NKLBEG,NKLEND,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ X12,Y12,Z12,X34,Y34,Z34,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ ZCORE (ZNORM1),ZCORE (ZNORM2),
+ ZCORE (ZNORM3),ZCORE (ZNORM4),
+ ZCORE (ZRHO12),ZCORE (ZRHO34),
+ ZCORE (ZP),
+ ZCORE (ZPX),ZCORE (ZPY),ZCORE (ZPZ),
+ ZCORE (ZSCPK2),
+ ZCORE (ZQ),
+ ZCORE (ZQX),ZCORE (ZQY),ZCORE (ZQZ),
+ ZCORE (ZSCQK2),
+
+ ZCORE (ZPBATCH) )
+
+
CALL ERD__CTR_4INDEX_BLOCK
+
+ ( NPSIZE,NCSIZE,NWSIZE,
+ NXYZT,MIJKL,
+ MIJ,MKL,NCGTO12,NCGTO34,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ MXPRIM,MNPRIM,
+ CC (LCC1),CC (LCC2),CC (LCC3),CC (LCC4),
+ CCBEG (LCCSEG1),CCBEG (LCCSEG2),
+ CCBEG (LCCSEG3),CCBEG (LCCSEG4),
+ CCEND (LCCSEG1),CCEND (LCCSEG2),
+ CCEND (LCCSEG3),CCEND (LCCSEG4),
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ L1CACHE,TILE,NCTROW,
+ EQUAL12,EQUAL34,
+ SWAPRS,SWAPTU,
+ REORDER,
+ BLOCKED,
+ ICORE (IPUSED),
+ ICORE (IPSAVE),
+ ICORE (IPPAIR),
+ ZCORE (ZPBATCH),
+ ZCORE (ZWORK),
+
+ ZCORE (ZCBATCH) )
+
+
1100 CONTINUE
1000 CONTINUE
ELSE IF (SHELLT.EQ.1) THEN
DO 2000 NIJBEG = 1,NIJ,NIJBLK
NIJEND = MIN0 (NIJBEG+NIJBLK-1,NIJ)
MIJ = NIJEND - NIJBEG + 1
DO 2200 NKLBEG = 1,NKL,NKLBLK
NKLEND = MIN0 (NKLBEG+NKLBLK-1,NKL)
MKL = NKLEND - NKLBEG + 1
MIJKL = MIJ * MKL
NPSIZE = NXYZT * MIJKL
CALL ERD__SSSP_PCGTO_BLOCK
+
+ ( NPSIZE,
+ ATOMIC,ATOM12,ATOM34,
+ MIJ,MKL,
+ NIJ,NIJBEG,NIJEND,NKL,NKLBEG,NKLEND,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL3,SHELLP,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ X12,Y12,Z12,X34,Y34,Z34,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ ZCORE (ZNORM1),ZCORE (ZNORM2),
+ ZCORE (ZNORM3),ZCORE (ZNORM4),
+ ZCORE (ZRHO12),ZCORE (ZRHO34),
+ ZCORE (ZP),
+ ZCORE (ZPX),ZCORE (ZPY),ZCORE (ZPZ),
+ ZCORE (ZSCPK2),
+ ZCORE (ZQ),
+ ZCORE (ZQX),ZCORE (ZQY),ZCORE (ZQZ),
+ ZCORE (ZSCQK2),
+
+ ZCORE (ZPBATCH) )
+
+
CALL ERD__CTR_4INDEX_BLOCK
+
+ ( NPSIZE,NCSIZE,NWSIZE,
+ NXYZT,MIJKL,
+ MIJ,MKL,NCGTO12,NCGTO34,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ MXPRIM,MNPRIM,
+ CC (LCC1),CC (LCC2),CC (LCC3),CC (LCC4),
+ CCBEG (LCCSEG1),CCBEG (LCCSEG2),
+ CCBEG (LCCSEG3),CCBEG (LCCSEG4),
+ CCEND (LCCSEG1),CCEND (LCCSEG2),
+ CCEND (LCCSEG3),CCEND (LCCSEG4),
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ L1CACHE,TILE,NCTROW,
+ EQUAL12,EQUAL34,
+ SWAPRS,SWAPTU,
+ REORDER,
+ BLOCKED,
+ ICORE (IPUSED),
+ ICORE (IPSAVE),
+ ICORE (IPPAIR),
+ ZCORE (ZPBATCH),
+ ZCORE (ZWORK),
+
+ ZCORE (ZCBATCH) )
+
+
2200 CONTINUE
2000 CONTINUE
ELSE IF (SHELLT.EQ.2) THEN
DO 3000 NIJBEG = 1,NIJ,NIJBLK
NIJEND = MIN0 (NIJBEG+NIJBLK-1,NIJ)
MIJ = NIJEND - NIJBEG + 1
DO 3300 NKLBEG = 1,NKL,NKLBLK
NKLEND = MIN0 (NKLBEG+NKLBLK-1,NKL)
MKL = NKLEND - NKLBEG + 1
MIJKL = MIJ * MKL
NPSIZE = NXYZT * MIJKL
CALL ERD__SSPP_PCGTO_BLOCK
+
+ ( NPSIZE,
+ ATOMIC,ATOM12,ATOM34,
+ MIJ,MKL,
+ NIJ,NIJBEG,NIJEND,NKL,NKLBEG,NKLEND,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL3,SHELLP,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ X12,Y12,Z12,X34,Y34,Z34,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ ZCORE (ZNORM1),ZCORE (ZNORM2),
+ ZCORE (ZNORM3),ZCORE (ZNORM4),
+ ZCORE (ZRHO12),ZCORE (ZRHO34),
+ ZCORE (ZP),
+ ZCORE (ZPX),ZCORE (ZPY),ZCORE (ZPZ),
+ ZCORE (ZSCPK2),
+ ZCORE (ZQ),
+ ZCORE (ZQX),ZCORE (ZQY),ZCORE (ZQZ),
+ ZCORE (ZSCQK2),
+
+ ZCORE (ZPBATCH) )
+
+
CALL ERD__CTR_4INDEX_BLOCK
+
+ ( NPSIZE,NCSIZE,NWSIZE,
+ NXYZT,MIJKL,
+ MIJ,MKL,NCGTO12,NCGTO34,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ MXPRIM,MNPRIM,
+ CC (LCC1),CC (LCC2),CC (LCC3),CC (LCC4),
+ CCBEG (LCCSEG1),CCBEG (LCCSEG2),
+ CCBEG (LCCSEG3),CCBEG (LCCSEG4),
+ CCEND (LCCSEG1),CCEND (LCCSEG2),
+ CCEND (LCCSEG3),CCEND (LCCSEG4),
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ L1CACHE,TILE,NCTROW,
+ EQUAL12,EQUAL34,
+ SWAPRS,SWAPTU,
+ REORDER,
+ BLOCKED,
+ ICORE (IPUSED),
+ ICORE (IPSAVE),
+ ICORE (IPPAIR),
+ ZCORE (ZPBATCH),
+ ZCORE (ZWORK),
+
+ ZCORE (ZCBATCH) )
+
+
3300 CONTINUE
3000 CONTINUE
ELSE IF (SHELLT.EQ.3) THEN
DO 4000 NIJBEG = 1,NIJ,NIJBLK
NIJEND = MIN0 (NIJBEG+NIJBLK-1,NIJ)
MIJ = NIJEND - NIJBEG + 1
DO 4400 NKLBEG = 1,NKL,NKLBLK
NKLEND = MIN0 (NKLBEG+NKLBLK-1,NKL)
MKL = NKLEND - NKLBEG + 1
MIJKL = MIJ * MKL
NPSIZE = NXYZT * MIJKL
CALL ERD__SPPP_PCGTO_BLOCK
+
+ ( NPSIZE,
+ ATOMIC,ATOM12,ATOM34,
+ MIJ,MKL,
+ NIJ,NIJBEG,NIJEND,NKL,NKLBEG,NKLEND,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL3,SHELLP,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ X12,Y12,Z12,X34,Y34,Z34,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ ZCORE (ZNORM1),ZCORE (ZNORM2),
+ ZCORE (ZNORM3),ZCORE (ZNORM4),
+ ZCORE (ZRHO12),ZCORE (ZRHO34),
+ ZCORE (ZP),
+ ZCORE (ZPX),ZCORE (ZPY),ZCORE (ZPZ),
+ ZCORE (ZSCPK2),
+ ZCORE (ZQ),
+ ZCORE (ZQX),ZCORE (ZQY),ZCORE (ZQZ),
+ ZCORE (ZSCQK2),
+
+ ZCORE (ZPBATCH) )
+
+
CALL ERD__CTR_4INDEX_BLOCK
+
+ ( NPSIZE,NCSIZE,NWSIZE,
+ NXYZT,MIJKL,
+ MIJ,MKL,NCGTO12,NCGTO34,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ MXPRIM,MNPRIM,
+ CC (LCC1),CC (LCC2),CC (LCC3),CC (LCC4),
+ CCBEG (LCCSEG1),CCBEG (LCCSEG2),
+ CCBEG (LCCSEG3),CCBEG (LCCSEG4),
+ CCEND (LCCSEG1),CCEND (LCCSEG2),
+ CCEND (LCCSEG3),CCEND (LCCSEG4),
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ L1CACHE,TILE,NCTROW,
+ EQUAL12,EQUAL34,
+ SWAPRS,SWAPTU,
+ REORDER,
+ BLOCKED,
+ ICORE (IPUSED),
+ ICORE (IPSAVE),
+ ICORE (IPPAIR),
+ ZCORE (ZPBATCH),
+ ZCORE (ZWORK),
+
+ ZCORE (ZCBATCH) )
+
+
4400 CONTINUE
4000 CONTINUE
ELSE
DO 5000 NIJBEG = 1,NIJ,NIJBLK
NIJEND = MIN0 (NIJBEG+NIJBLK-1,NIJ)
MIJ = NIJEND - NIJBEG + 1
DO 5500 NKLBEG = 1,NKL,NKLBLK
NKLEND = MIN0 (NKLBEG+NKLBLK-1,NKL)
MKL = NKLEND - NKLBEG + 1
MIJKL = MIJ * MKL
NPSIZE = NXYZT * MIJKL
CALL ERD__PPPP_PCGTO_BLOCK
+
+ ( NPSIZE,
+ ATOMIC,ATOM12,ATOM34,
+ MIJ,MKL,
+ NIJ,NIJBEG,NIJEND,NKL,NKLBEG,NKLEND,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ X12,Y12,Z12,X34,Y34,Z34,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ ALPHA (LEXP3),ALPHA (LEXP4),
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ ZCORE (ZNORM1),ZCORE (ZNORM2),
+ ZCORE (ZNORM3),ZCORE (ZNORM4),
+ ZCORE (ZRHO12),ZCORE (ZRHO34),
+ ZCORE (ZP),
+ ZCORE (ZPX),ZCORE (ZPY),ZCORE (ZPZ),
+ ZCORE (ZSCPK2),
+ ZCORE (ZQ),
+ ZCORE (ZQX),ZCORE (ZQY),ZCORE (ZQZ),
+ ZCORE (ZSCQK2),
+
+ ZCORE (ZPBATCH) )
+
+
CALL ERD__CTR_4INDEX_BLOCK
+
+ ( NPSIZE,NCSIZE,NWSIZE,
+ NXYZT,MIJKL,
+ MIJ,MKL,NCGTO12,NCGTO34,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ MXPRIM,MNPRIM,
+ CC (LCC1),CC (LCC2),CC (LCC3),CC (LCC4),
+ CCBEG (LCCSEG1),CCBEG (LCCSEG2),
+ CCBEG (LCCSEG3),CCBEG (LCCSEG4),
+ CCEND (LCCSEG1),CCEND (LCCSEG2),
+ CCEND (LCCSEG3),CCEND (LCCSEG4),
+ ICORE (IPRIM1+NIJBEG-1),
+ ICORE (IPRIM2+NIJBEG-1),
+ ICORE (IPRIM3+NKLBEG-1),
+ ICORE (IPRIM4+NKLBEG-1),
+ L1CACHE,TILE,NCTROW,
+ EQUAL12,EQUAL34,
+ SWAPRS,SWAPTU,
+ REORDER,
+ BLOCKED,
+ ICORE (IPUSED),
+ ICORE (IPSAVE),
+ ICORE (IPPAIR),
+ ZCORE (ZPBATCH),
+ ZCORE (ZWORK),
+
+ ZCORE (ZCBATCH) )
+
+
5500 CONTINUE
5000 CONTINUE
END IF
C
C
C ...expand the contraction indices (if necessary):
C
C batch (nxyzt,r>=s,t>=u) --> batch (nxyzt,r,s,t,u)
C
C and reorder the contraction indices (if necessary):
C
C batch (nxyzt,r,s,t,u) --> batch (nxyzt,i,j,k,l)
C
C such that they are in final correspondence:
C
C i --> 1
C j --> 2
C k --> 3
C l --> 4
C
NCTR = NCGTO1 * NCGTO2 * NCGTO3 * NCGTO4
NBATCH = NXYZT * NCTR
IN = ZCBATCH
OUT = ZCBATCH + NBATCH
IF (EQUAL12 .AND. NCGTO12.GT.1) THEN
CALL ERD__CTR_RS_EXPAND
+
+ ( NXYZT,NCGTO12,NCGTO34,
+ NCGTO1,NCGTO2,
+ ZCORE (IN),
+
+ ZCORE (OUT) )
+
+
C WRITE (*,*) ' Finished ctr rs expansion '
I = IN
IN = OUT
OUT = I
END IF
NCGTO12 = NCGTO1 * NCGTO2
IF (EQUAL34 .AND. NCGTO34.GT.1) THEN
CALL ERD__CTR_TU_EXPAND
+
+ ( NXYZT*NCGTO12,NCGTO34,
+ NCGTO3,NCGTO4,
+ ZCORE (IN),
+
+ ZCORE (OUT) )
+
+
C WRITE (*,*) ' Finished ctr tu expansion '
I = IN
IN = OUT
OUT = I
END IF
NCGTO34 = NCGTO3 * NCGTO4
IF ((SWAPRS.OR.SWAPTU) .AND. NCTR.GT.1) THEN
IXOFF (1) = 1
IXOFF (2) = NCGTO1
IXOFF (3) = NCGTO1 * NCGTO2
IXOFF (4) = NCGTO1 * NCGTO2 * NCGTO3
IF (SWAPRS) THEN
INDEXR = 2
INDEXS = 1
NCGTOR = NCGTO2
NCGTOS = NCGTO1
ELSE
INDEXR = 1
INDEXS = 2
NCGTOR = NCGTO1
NCGTOS = NCGTO2
END IF
IF (SWAPTU) THEN
INDEXT = 4
INDEXU = 3
NCGTOT = NCGTO4
NCGTOU = NCGTO3
ELSE
INDEXT = 3
INDEXU = 4
NCGTOT = NCGTO3
NCGTOU = NCGTO4
END IF
CALL ERD__CTR_4INDEX_REORDER
+
+ ( NXYZT,NCTR,
+ NCGTOR,NCGTOS,NCGTOT,NCGTOU,
+ IXOFF (INDEXR),IXOFF (INDEXS),
+ IXOFF (INDEXT),IXOFF (INDEXU),
+ ZCORE (IN),
+
+ ZCORE (OUT) )
+
+
C WRITE (*,*) ' Finished ctr reorder '
I = IN
IN = OUT
OUT = I
END IF
C
C
C ...reorder contracted (12|34) batch:
C
C batch (nxyz1,nxyz2,nxyz3,nxyz4,rstu) -->
C batch (nxyz1,r,nxyz2,s,nxyz3,t,nxyz4,u)
C
C Do this in three steps (if necessary):
C
C i) batch (nxyz1,nxyz2,nxyz3,nxyz4,rstu) -->
C batch (nxyz1,nxyz2,nxyz3,rst,nxyz4,u)
C
C ii) batch (nxyz1,nxyz2,nxyz3,rst,nxyz4,u) -->
C batch (nxyz1,nxyz2,rs,nxyz3,t,nxyz4,u)
C
C iii) batch (nxyz1,nxyz2,rs,nxyz3,t,nxyz4,u) -->
C batch (nxyz1,r,nxyz2,s,nxyz3,t,nxyz4,u)
C
C
XTMOVE = NXYZ2 * NXYZ3 * NXYZ4
CTMOVE = NCGTO12 * NCGTO3
IF (XTMOVE.GT.1 .OR. CTMOVE.GT.1) THEN
IF (NXYZ4.GT.1) THEN
CALL ERD__MAP_IJKL_TO_IKJL
+
+ ( NXYZ1*NXYZ2*NXYZ3,
+ NXYZ4,
+ CTMOVE,
+ NCGTO4,
+ TILE,
+ ZCORE (IN),
+
+ ZCORE (OUT) )
+
+
I = IN
IN = OUT
OUT = I
END IF
IF (NXYZ3.GT.1 .AND. NCGTO12.GT.1) THEN
CALL ERD__MAP_IJKL_TO_IKJL
+
+ ( NXYZ1*NXYZ2,
+ NXYZ3,
+ NCGTO12,
+ NXYZ4*NCGTO34,
+ TILE,
+ ZCORE (IN),
+
+ ZCORE (OUT) )
+
+
I = IN
IN = OUT
OUT = I
END IF
IF (NXYZ2.GT.1 .AND. NCGTO1.GT.1) THEN
CALL ERD__MAP_IJKL_TO_IKJL
+
+ ( NXYZ1,
+ NXYZ2,
+ NCGTO1,
+ NXYZ3*NXYZ4*NCGTO2*NCGTO34,
+ TILE,
+ ZCORE (IN),
+
+ ZCORE (OUT) )
+
+
I = IN
IN = OUT
OUT = I
END IF
END IF
C
C
C ...set final pointer to integrals in ZCORE array.
C
C
NFIRST = IN
C
C
C ...ready!
C
C
RETURN
END
|
