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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 NLO__HANDLE_MATRIX_SECTIONS
+
+ ( DDROWX,DDCOLX,
+ DDROWY,DDCOLY,
+ DDTSEC,DDNSEC,
+ NSEC,
+ SECIDX,SECDIM,SECOFF,
+ EXTRACT,
+ LTRG,
+ X,
+
+ M,
+ Y )
+
C------------------------------------------------------------------------
C OPERATION : NLO__HANDLE_MATRIX_SECTIONS
C MODULE : Natural Localized Orbitals
C MODULE-ID : NLO
C DESCRIPTION : Given a square matrix X divided into sections, the
C routine extracts or replaces the submatrix Y of
C sections specified. The sections can be of different
C lengths but must have the same decomposition along
C the rows as well the columns of matrix X.
C
C The following example (this one extracts/replaces
C a lower triangle from/to X) makes this clear:
C
C
C If X is:
C
C
C A B C D E
C offset A -> -----------------------------------
C |* | | | | |
C |* * | | | | |
C A |* * * | | | | |
C |* * * * | | | | |
C |* * * * *| | | | |
C offset B -> -----------------------------------
C |* * * * *|* | | | |
C B |* * * * *|* * | | | |
C |* * * * *|* * *| | | |
C offset C -> -----------------------------------
C | | | | | |
C | | | | | |
C C | | | | | |
C | | | | | |
C | | | | | |
C offset D -> -----------------------------------
C |* * * * *|* * *| |* | |
C D |* * * * *|* * *| |* *| |
C offset E -> -----------------------------------
C | | | | | |
C E | | | | | |
C | | | | | |
C -----------------------------------
C
C
C
C then, if the above marked sections A,B and D are
C extracted from the X matrix, Y is:
C
C
C A B D
C -------------------
C |* | | |
C |* * | | |
C A |* * * | | |
C |* * * * | | |
C |* * * * *| | |
C -------------------
C |* * * * *|* | |
C B |* * * * *|* * | |
C |* * * * *|* * *| |
C -------------------
C |* * * * *|* * *|* |
C D |* * * * *|* * *|* *|
C -------------------
C
C
C and if Y is to be replaced into X, then the sections
C of Y go into the above marked sections A,B and D of X.
C
C
C Each section is characterized by two numbers:
C
C i) offset position inside the X matrix.
C This is the first index - 1 of where
C the section starts (see above picture
C of X).
C
C ii) the # of rows/columns the section is
C made of.
C
C
C Input:
C
C DDROWz,DDCOLz = row and column dimensions for
C matrices z=X,Y
C DDTSEC = dimension for total # of
C sections
C DDNSEC = dimension for chosen # of
C sections to be extracted or
C replaced
C NSEC = # of sections to be extracted
C from matrix X
C SECIDX = section labels indicating
C which sections are going to
C be extracted
C SECDIM = # of elements in each section
C SECOFF = offset index in matrix X for
C each section
C EXTRACT = is true, if an extraction is
C wanted, false if a replacement
C is to be performed
C LTRG = is true, if only lower triangle
C of X is to be extracted and
C placed in lower triangle of Y
C X (if extract) = matrix X from which the sections
C are going to be extracted in
C case of an extraction
C Y (if replace) = matrix Y which is to be replaced
C
C
C Output:
C
C M (if extract) = dimension of M x M extraction
C matrix Y
C Y (if extract) = extracted matrix Y
C X (if replace) = replaced matrix X
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL EXTRACT
LOGICAL LTRG
INTEGER DDROWX,DDCOLX,DDROWY,DDCOLY
INTEGER DDNSEC,DDTSEC
INTEGER DIM
INTEGER I,J,K,L,M,N
INTEGER IDX,IXI,IXJ
INTEGER NCOL,NROW
INTEGER NSEC
INTEGER OLDOFF,NEWOFF
INTEGER XCOFF,YCOFF,XROFF,YROFF
INTEGER XCOL,YCOL
INTEGER SECDIM (1:DDTSEC)
INTEGER SECIDX (1:DDNSEC)
INTEGER SECOFF (1:DDTSEC)
DOUBLE PRECISION X (1:DDROWX,1:DDCOLX)
DOUBLE PRECISION Y (1:DDROWY,1:DDCOLY)
C
C
C------------------------------------------------------------------------
C
C
C ...determine any inconsistencies in the sections
C provided and check dimensions of X and Y matrices
C supplied.
C
C
IF (NSEC.GT.DDNSEC) THEN
WRITE (*,*) ' Dimensions for chosen # of sects too small! '
WRITE (*,*) ' nlo__handle_matrix_sections '
WRITE (*,*) ' DDNSEC,NSEC = ',DDNSEC,NSEC
WRITE (1,*) ' Dimensions for chosen # of sects too small! '
WRITE (1,*) ' nlo__handle_matrix_sections '
WRITE (1,*) ' DDNSEC,NSEC = ',DDNSEC,NSEC
STOP
END IF
M = 0
N = 0
OLDOFF = 0
DO 10 I = 1,NSEC
IDX = SECIDX (I)
DIM = SECDIM (IDX)
M = M + DIM
NEWOFF = SECOFF (IDX)
IF (NEWOFF .LT. OLDOFF) THEN
WRITE (*,*) ' Overlapping sections for extraction! '
WRITE (*,*) ' Occuring at section # ',I
WRITE (*,*) ' nlo__handle_matrix_sections '
WRITE (1,*) ' Overlapping sections for extraction! '
WRITE (1,*) ' Occuring at section # ',I
WRITE (1,*) ' nlo__handle_matrix_sections '
STOP
END IF
OLDOFF = NEWOFF + DIM
N = MAX0 (N,OLDOFF)
10 CONTINUE
IF (N.GT.DDROWX .OR. N.GT.DDCOLX) THEN
WRITE (*,*) ' Dimensions of matrix X too small! '
WRITE (*,*) ' nlo__handle_matrix_sections '
WRITE (*,*) ' DDROWX,DDCOLX,N = ',DDROWX,DDCOLX,N
WRITE (1,*) ' Dimensions of matrix X too small! '
WRITE (1,*) ' nlo__handle_matrix_sections '
WRITE (1,*) ' DDROWX,DDCOLX,N = ',DDROWX,DDCOLX,N
STOP
END IF
IF (M.GT.DDROWY .OR. M.GT.DDCOLY) THEN
WRITE (*,*) ' Dimensions of matrix Y too small! '
WRITE (*,*) ' nlo__handle_matrix_sections '
WRITE (*,*) ' DDROWY,DDCOLY,M = ',DDROWY,DDCOLY,M
WRITE (1,*) ' Dimensions of matrix Y too small! '
WRITE (1,*) ' nlo__handle_matrix_sections '
WRITE (1,*) ' DDROWY,DDCOLY,M = ',DDROWY,DDCOLY,M
STOP
END IF
C
C
C ...decide on extraction or replacement.
C Outer loops will run over column sections and
C elements, inner loops over row sections and
C elements.
C
C
IF (EXTRACT) THEN
C
C
C ...lower triangular extraction.
C
C
IF (LTRG) THEN
YCOFF = 0
DO 100 J = 1,NSEC
IXJ = SECIDX (J)
NCOL = SECDIM (IXJ)
XCOFF = SECOFF (IXJ)
DO 110 L = 1,NCOL
XCOL = XCOFF + L
YCOL = YCOFF + L
DO 120 K = L,NCOL
Y (YCOFF+K,YCOL) = X (XCOFF+K,XCOL)
120 CONTINUE
YROFF = YCOFF + NCOL
DO 130 I = J+1,NSEC
IXI = SECIDX (I)
NROW = SECDIM (IXI)
XROFF = SECOFF (IXI)
DO 140 K = 1,NROW
Y (YROFF+K,YCOL) = X (XROFF+K,XCOL)
140 CONTINUE
YROFF = YROFF + NROW
130 CONTINUE
110 CONTINUE
YCOFF = YCOFF + NCOL
100 CONTINUE
ELSE
C
C
C ...full matrix extraction.
C
C
YCOFF = 0
DO 200 J = 1,NSEC
IXJ = SECIDX (J)
NCOL = SECDIM (IXJ)
XCOFF = SECOFF (IXJ)
DO 210 L = 1,NCOL
XCOL = XCOFF + L
YCOL = YCOFF + L
YROFF = 0
DO 220 I = 1,NSEC
IXI = SECIDX (I)
NROW = SECDIM (IXI)
XROFF = SECOFF (IXI)
DO 230 K = 1,NROW
Y (YROFF+K,YCOL) = X (XROFF+K,XCOL)
230 CONTINUE
YROFF = YROFF + NROW
220 CONTINUE
210 CONTINUE
YCOFF = YCOFF + NCOL
200 CONTINUE
END IF
ELSE
C
C
C ...lower triangular replacement.
C
C
IF (LTRG) THEN
YCOFF = 0
DO 300 J = 1,NSEC
IXJ = SECIDX (J)
NCOL = SECDIM (IXJ)
XCOFF = SECOFF (IXJ)
DO 310 L = 1,NCOL
XCOL = XCOFF + L
YCOL = YCOFF + L
DO 320 K = L,NCOL
X (XCOFF+K,XCOL) = Y (YCOFF+K,YCOL)
320 CONTINUE
YROFF = YCOFF + NCOL
DO 330 I = J+1,NSEC
IXI = SECIDX (I)
NROW = SECDIM (IXI)
XROFF = SECOFF (IXI)
DO 340 K = 1,NROW
X (XROFF+K,XCOL) = Y (YROFF+K,YCOL)
340 CONTINUE
YROFF = YROFF + NROW
330 CONTINUE
310 CONTINUE
YCOFF = YCOFF + NCOL
300 CONTINUE
ELSE
C
C
C ...full matrix replacement.
C
C
YCOFF = 0
DO 400 J = 1,NSEC
IXJ = SECIDX (J)
NCOL = SECDIM (IXJ)
XCOFF = SECOFF (IXJ)
DO 410 L = 1,NCOL
XCOL = XCOFF + L
YCOL = YCOFF + L
YROFF = 0
DO 420 I = 1,NSEC
IXI = SECIDX (I)
NROW = SECDIM (IXI)
XROFF = SECOFF (IXI)
DO 430 K = 1,NROW
X (XROFF+K,XCOL) = Y (YROFF+K,YCOL)
430 CONTINUE
YROFF = YROFF + NROW
420 CONTINUE
410 CONTINUE
YCOFF = YCOFF + NCOL
400 CONTINUE
END IF
END IF
C
C
C ...ready!
C
C
RETURN
END
|
