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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__MEMORY_OVL_CSGTO
+
+ ( NALPHA,NCOEFF,
+ NCGTO1,NCGTO2,
+ NPGTO1,NPGTO2,
+ SHELL1,SHELL2,
+ X1,Y1,Z1,X2,Y2,Z2,
+ ALPHA,CC,
+ L1CACHE,NCTROW,
+ SPHERIC,
+
+ IMIN,IOPT,
+ ZMIN,ZOPT )
+
C------------------------------------------------------------------------
C OPERATION : OED__MEMORY_OVL_CSGTO
C MODULE : ONE ELECTRON INTEGRALS DIRECT
C MODULE-ID : OED
C SUBROUTINES : OED__OVL_SET_AB
C OED__OVL_E0_DEF_BLOCKS
C DESCRIPTION : This operation calculates the minimum and optimum
C integer/flp memory needed for evaluating a batch
C of contracted electron overlap integrals between
C cartesian or spherical gaussian type shells.
C
C
C Input (x = 1 and 2):
C
C NALPHA = total # of exponents
C NCOEFF = total # of contraction coeffs
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 and 2
C ALPHA = primitive exponents for csh
C 1 and 2 in that order
C CC = contraction coefficient for csh
C 1 and 2 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 L1CACHE = Size of level 1 cache in units of
C 8 Byte
C NCTROW = minimum # of rows that are
C accepted for blocked contractions
C SPHERIC = is true, if spherical integrals
C are wanted, false if cartesian
C ones are wanted
C
C Output:
C
C IMIN,IOPT = minimum/optimum integer memory
C ZMIN,ZOPT = minimum/optimum flp memory
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL EMPTY
LOGICAL EQUALAB
LOGICAL MEMORY
LOGICAL SPHERIC
LOGICAL DUMMYL (1:3)
INTEGER IMIN,INEED,IOPT
INTEGER L1CACHE,NCTROW
INTEGER LCC1,LCC2
INTEGER LEXP1,LEXP2
INTEGER MXPRIM,MNPRIM
INTEGER MXSHELL,MXSIZE
INTEGER NALPHA,NCOEFF
INTEGER NCGTO1,NCGTO2
INTEGER NCGTOA,NCGTOB,NCGTOAB
INTEGER NCOLHRR,NROTHRR,NXYZHRR
INTEGER NCTR
INTEGER NIJ
INTEGER NPGTO1,NPGTO2
INTEGER NPGTOA,NPGTOB,NPGTOAB
INTEGER NROTA,NROTB
INTEGER NROWA,NROWB
INTEGER NRYA,NRYB
INTEGER NXYZA,NXYZB,NXYZET
INTEGER SHELL1,SHELL2
INTEGER SHELLA,SHELLB
INTEGER SHELLP
INTEGER ZMIN,ZNEED,ZOPT,ZOUT1,ZOUT2
INTEGER DUMMYI (1:17)
DOUBLE PRECISION X1,Y1,Z1,X2,Y2,Z2
DOUBLE PRECISION ALPHA (1:NALPHA)
DOUBLE PRECISION CC (1:NCOEFF)
DOUBLE PRECISION DUMMYR (1:11)
C
C
C------------------------------------------------------------------------
C
C
C ...set initial memory values.
C
C
IMIN = 0
IOPT = 0
ZMIN = 0
ZOPT = 0
C
C
C ...fix the A,B labels from the 1,2 ones. Calculate the
C relevant data for the A,B batch of overlap integrals.
C Most of this data is not needed to evaluate the memory
C requirements and is dumped into the DUMMYx arrays
C with x=I,R,L standing for integer, real and logical,
C respectively.
C
C
LEXP1 = 1
LEXP2 = LEXP1 + NPGTO1
LCC1 = 1
LCC2 = LCC1 + NPGTO1 * NCGTO1
CALL OED__OVL_SET_AB
+
+ ( NCGTO1,NCGTO2,
+ NPGTO1,NPGTO2,
+ SHELL1,SHELL2,
+ X1,Y1,Z1,X2,Y2,Z2,
+ ALPHA (LEXP1),ALPHA (LEXP2),
+ CC (LCC1),CC (LCC2),
+ SPHERIC,
+
+ NCGTOA,NCGTOB,
+ NPGTOA,NPGTOB,
+ SHELLA,SHELLB,SHELLP,
+ MXSHELL,
+ DUMMYR (1), DUMMYR (2), DUMMYR (3),
+ DUMMYR (4), DUMMYR (5), DUMMYR (6),
+ DUMMYL (1),
+ EQUALAB,
+ DUMMYR (7), DUMMYR (8), DUMMYR (9),
+ DUMMYI (1),
+ DUMMYR (10),DUMMYR (11),
+ NXYZA,NXYZB,NXYZET,
+ DUMMYI (2),
+ NRYA,NRYB,
+ DUMMYI (3), DUMMYI (4),
+ DUMMYL (2), DUMMYL (3),
+ DUMMYI (5), DUMMYI (6),
+ DUMMYI (7), DUMMYI (8),
+ DUMMYI (9), DUMMYI (10),
+ NXYZHRR,NCOLHRR,NROTHRR,
+ EMPTY )
+
+
IF (EMPTY) THEN
RETURN
END IF
C
C
C ...simulate the cartesian contracted (e|0) overlap batch
C generation.
C
C
IF (EQUALAB) THEN
NPGTOAB = (NPGTOA*(NPGTOA+1))/2
NCGTOAB = (NCGTOA*(NCGTOA+1))/2
ELSE
NPGTOAB = NPGTOA * NPGTOB
NCGTOAB = NCGTOA * NCGTOB
END IF
C
C
C ...at this point we would determine the IJ exponent
C pairs necessay to evaluate the cartesian contracted
C (e|0) overlap batch after a possible screening
C of the primitives. Since at the moment we do not
C apply screening for memory determination, we use the
C complete set of IJ pairs. In any event this will be
C changed in the future, this is where a memory routine
C handling the IJ pair determination should be placed.
C
C
NIJ = NPGTOAB
ZNEED = NIJ
INEED = NPGTOAB + NPGTOAB
IMIN = MAX (IMIN,INEED)
IOPT = MAX (IOPT,INEED)
ZMIN = MAX (ZMIN,ZNEED)
ZOPT = MAX (ZOPT,ZNEED)
C
C
C ...determine minimum and optimum flp needs for the
C unnormalized cartesian (e|0) contracted overlap batch
C generation.
C
C
MEMORY = .TRUE.
CALL OED__OVL_E0_DEF_BLOCKS
+
+ ( 0,
+ NPGTOA,NPGTOB,
+ SHELLP,
+ NIJ,NCGTOAB,
+ NXYZET,
+ L1CACHE,NCTROW,
+ MEMORY,
+
+ DUMMYI (1),
+ ZOUT1,ZOUT2,
+ DUMMYI (2),DUMMYI (3),
+ MXPRIM,MNPRIM,
+ DUMMYI (4) ,DUMMYI (5) ,DUMMYI (6),
+ DUMMYI (7) ,DUMMYI (8) ,DUMMYI (9),
+ DUMMYI (10),DUMMYI (11),DUMMYI (12),
+ DUMMYI (13),DUMMYI (14),DUMMYI (15),
+ DUMMYI (16),DUMMYI (17) )
+
+
INEED = INEED + MXPRIM + MXPRIM + MNPRIM
IMIN = MAX (IMIN,INEED)
IOPT = MAX (IOPT,INEED)
ZMIN = MAX (ZMIN,ZOUT1)
ZOPT = MAX (ZOPT,ZOUT2)
C
C
C ...determine the integer/flp memory needs for the next
C steps:
C
C
C 1) expanding the contraction indices (if any)
C 2) reordering the contraction indices (if any)
C 3) transposing the contraction indices (if any)
C 4) HRR contraction
C 5) cartesian -> spherical transformation or
C cartesian normalization
C
C
C The space partitioning of the flp array will be
C as follows:
C
C
C | Zone 1 | Zone 2 | Zone 3 | Zone 4 |
C
C
C Zone 1 and 2: 2 batches of HRR maximum size
C
C Zone 3: cart -> spher transformation data
C or
C cartesian normalization factors
C
C Zone 4: HRR contraction data
C
C
NCTR = NCGTO1 * NCGTO2
MXSIZE = NCTR * NXYZHRR
C
C
C ...memory for Zone 1 and 2.
C
C
INEED = 0
ZNEED = MXSIZE + MXSIZE
C
C
C ...memory for Zone 3.
C
C
IF (SPHERIC) THEN
IF (MXSHELL.GT.1) THEN
IF (SHELLB.GT.1) THEN
NROWB = (SHELLB/2+1)*(SHELLB/2+2)/2
NROTB = NROWB * NRYB
INEED = INEED + NRYB + NROTB
ZNEED = ZNEED + NROTB + NXYZB
END IF
IF ((SHELLA.GT.1) .AND. (SHELLA.NE.SHELLB)) THEN
NROWA = (SHELLA/2+1)*(SHELLA/2+2)/2
NROTA = NROWA * NRYA
INEED = INEED + NRYA + NROTA
ZNEED = ZNEED + NROTA + NXYZA
END IF
END IF
ELSE
IF (MXSHELL.GT.1) THEN
ZNEED = ZNEED + MXSHELL + 1
END IF
END IF
C
C
C ...memory for Zone 4.
C
C
INEED = INEED + 4 * NCOLHRR + 2 * NROTHRR
ZNEED = ZNEED + 2 * NROTHRR
IMIN = MAX (IMIN,INEED)
IOPT = MAX (IOPT,INEED)
ZMIN = MAX (ZMIN,ZNEED)
ZOPT = MAX (ZOPT,ZNEED)
C
C
C ...ready!
C
C
RETURN
END
|
