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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__CHECK_NHO_ALL_X_CENTERS
+
+ ( NATOM,
+ BONDSIZE,NBOSIZE,
+ NHCEN,NHATOM,
+ MXNHBA,MXNBA,
+ ATHCEN,ATNHB,ATHVAL,ATHOFF,
+ RYD2HYB,
+ ATHIDX,INDEX,
+ NHB,NHA,
+ WBOND,WSTAR,
+ SAH,
+ PH,PHSUB,
+ BOMAT,
+ MXCHOOSE,NCHOOSE,CHOOSE,
+ IVEC,
+ XVEC,XMAT,
+
+ FAILED,
+ NBOND,
+ NHYB,
+ BDNCEN,
+ BDCEN,
+ BDNBAS,
+ BDBAS,
+ BDOCC,
+ W,H,
+ PHDEP )
+
C------------------------------------------------------------------------
C OPERATION : NLO__CHECK_NHO_ALL_X_CENTERS
C MODULE : Natural Localized Orbitals
C MODULE-ID : NLO
C DESCRIPTION : This routine checks, if bond forming pre-NHO orbitals
C can be constructed over NHCEN atomic hybrid centers
C from the present hybrid occupation matrix PH. The
C occupation matrix PH may already have been depleted of
C several large eigenvalues corresponding to occupied
C bond orbitals.
C
C The procedure loops over all distinct! NHCEN atomic
C hybrid center combinations and tries each out for
C possible bond forming pre-NHO construction. If, at
C any stage of this process, a failure in the bond
C forming pre-NHO generation is issued by the calling
C subroutines, the routine returns immediately.
C
C Since 2-center bonds play such a fundamental role,
C the routine considers this special case in a different
C way. Rather than looping by brute force over all
C atomic pairs indiscriminantly, the loop is only over
C those atomic pairs which were found to have the
C largest atomic bond orders. By imposing that order
C for the 2-center bond search we eliminate all possible
C 'surprise' bonds between two centers that might pop
C up during the brute force search, preventing 2-center
C bonds to be formed where they actually should be. The
C 'surprise' bonds can form when the weight criterion
C for bond formation is low and they prevent true bond
C formation later on because they remove the bond
C content from the occupation matrix.
C
C
C Input:
C
C NATOM = total # of atomic centers
C BONDSIZE = maximum # of atomic centers that
C are allowed to form a bond.
C NBOSIZE = maximum # of NHOs that will
C participate in forming a NBO.
C NHCEN = current # of atomic hybrid centers
C to be checked for NHCEN centered
C bond construction.
C NHATOM = current total # of atomic hybrid
C centers left for checking.
C MXNHBA = maximum # of Hybrid NAOs per atom.
C MXNBA = overall maximum between the
C maximum # of Hybrid, Core and
C Rydberg NAOs per atom.
C ATHCEN (I) = current hybrid atomic labels
C (indices) for I-th atomic hybrid
C center within the set of NHATOM
C atomic hybrid centers.
C ATNHB (A) = # of Hybrid NAOs on hybrid atom A.
C ATHVAL (A) = # of Valence NAOs on hybrid atom A.
C ATHOFF (A) = index offset for Hybrid NAOs for
C hybrid atom A. This index is equal
C to the total number of Hybrid NAOs
C on all hybrid atoms preceeding
C hybrid atom A.
C RYD2HYB = is true, if the Rydberg NAO space
C should be included next to the
C Valence NAO space for natural
C hybrid orbital (NHO) construction.
C If false, only the Valence NAO
C space will be used.
C ATHIDX (I) = will contain NHCEN atomic labels
C out of the pool of the NHATOM
C atomic labels present in array
C ATHCEN.
C INDEX (I) = simple index array that will hold
C index numbers from 1 to NHCEN in
C strictly increasing order.
C NHB = total # of Hybrid NAOs.
C NHA = total # of hybrid atoms.
C WBOND = lowest weight above which a
C NHCEN-centered bond formation
C is accepted.
C WSTAR = highest weight below which a
C NHCEN-centered antibond formation
C is accepted.
C SAH = will contain the atomic hybrid
C overlap matrices between pre-NHOs.
C PH = current (possibly frequently large
C eigenvalue depleted) NHB x NHB
C hybrid occupation matrix.
C PHSUB = will contain the submatrix of
C the occupation matrix PH
C corresponding to a specific
C NHCEN atomic hybrid center
C combination.
C BOMAT (A,B) = simplified bond order matrix
C containing info if atoms A and B
C are considered to be bonded or not
C MXCHOOSE = maximum # of bonds selected to
C be chosen. The maximum is build
C from all # of chosen bonds for all
C bondsizes.
C NCHOOSE = # of bonds to be chosen for bonds
C of size NHCEN. Four cases:
C 1) = 9999 => skip search for bonds
C of size NHCEN.
C 2) = 0 => complete search for all
C possible bonds of size NHCEN
C will be performed.
C 3) = -n => only n bonds of size
C NHCEN will be searched between
C those atomic indices as
C provided by the CHOOSE array.
C 4) = +n => same as case 3) but
C followed by a complete search
C for all possible remaining
C bonds of size NHCEN.
C Priority level: 1) > 3) > 4) > 2).
C CHOOSE (I,N) = contains the I-th atomic index of
C the N-th chosen bond of size NHCEN.
C The order of the atomic indices
C is arbitrary.
C IVEC = int scratch array of vector type
C XVEC = flp scratch array of vector type
C XMAT = flp scratch array of matrix type
C
C
C
C Output:
C
C FAILED = is true, if any problems were
C found such that the present
C and subordinate routines cannot
C proceed.
C NBOND = current total # of bonds.
C NHYB (A) = current total # of pre-NHO's on
C each hybrid atom A.
C BDNCEN (J) = # of atomic centers for J-th bond.
C BDCEN (I,J) = I-th atomic center index for
C J-th bond.
C BDNBAS (J) = # of basis functions (NHOs) for
C J-th bond.
C BDBAS (I,J) = I-th global basis (NHO) index for
C J-th bond.
C BDOCC (J) = # of occupied levels for J-th bond.
C W = pre-NHO weight vector to accumulate
C the weights for WSW procedure.
C H (I,J) = MXNBA x NHB matrix containing the
C current found set of pre-NHOs for
C each hybrid atom. I is the local
C atomic index labeling the atomic
C hybrid NAOs from which the NHOs are
C constructed. J is the global NHO
C index running over all NHB space
C pre-NHOs in that order, with all
C pre-NHOs belonging to a specific
C atomic center being grouped
C together.
C PHDEP = used for accumulation of the
C depleted occupation matrix PH.
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
LOGICAL ABSOLUT
LOGICAL ACCEPT
LOGICAL CHOOSED
LOGICAL FAILED
LOGICAL INCRESE
LOGICAL NLO__ACCEPT_ATOMS_BOND_SEARCH
LOGICAL RYD2HYB
INTEGER BONDSIZE,NBOSIZE
INTEGER I,K,N
INTEGER IXPOS
INTEGER MXCHOOSE
INTEGER MXNHBA,MXNBA
INTEGER NATOM
INTEGER NBOND
INTEGER NCHOOSE
INTEGER NHCEN
INTEGER NHATOM
INTEGER NHB,NHA
INTEGER ATNHB (1:NHA )
INTEGER ATHCEN (1:NHATOM)
INTEGER ATHIDX (1:NHCEN )
INTEGER ATHOFF (1:NHA )
INTEGER ATHVAL (1:NHA )
INTEGER BDNBAS (1:NHB )
INTEGER BDNCEN (1:NHB )
INTEGER BDOCC (1:NHB )
INTEGER INDEX (1:NHCEN )
INTEGER IVEC (1:2*NHB+NHA)
INTEGER NHYB (1:NHA )
INTEGER BDBAS (1:NBOSIZE,1:NHB)
INTEGER BDCEN (1:NBOSIZE,1:NHB)
INTEGER CHOOSE (1:BONDSIZE,1:MXCHOOSE)
DOUBLE PRECISION WBOND,WSTAR
DOUBLE PRECISION W (1:NHB)
DOUBLE PRECISION XVEC (1:2*NHB)
DOUBLE PRECISION BOMAT (1:NATOM ,1:NATOM )
DOUBLE PRECISION H (1:MXNBA ,1:NHB )
DOUBLE PRECISION PH (1:NHB ,1:NHB )
DOUBLE PRECISION PHDEP (1:NHB ,1:NHB )
DOUBLE PRECISION PHSUB (1:NHB ,1:NHB )
DOUBLE PRECISION SAH (1:MXNHBA,1:MXNHBA)
DOUBLE PRECISION XMAT (1:NHB ,1:NHB )
C
C
C------------------------------------------------------------------------
C
C
C ...if bonds of size NHCEN should be skipped, return.
C
C
IF (NCHOOSE.EQ.9999) THEN
RETURN
END IF
C
C
C ...if bonds of size NHCEN have been choosen, do these
C first.
C
C
CHOOSED = .FALSE.
N = IABS (NCHOOSE)
IF (N.GT.0) THEN
ABSOLUT = .FALSE.
INCRESE = .TRUE.
DO K = 1,N
ACCEPT = NLO__ACCEPT_ATOMS_BOND_SEARCH
+
+ ( NATOM,
+ BONDSIZE,
+ NHCEN,NHA,
+ CHOOSE (1,K),ATHVAL,
+ NHYB,
+ BOMAT,
+ CHOOSED,
+ MXCHOOSE,NCHOOSE,CHOOSE,
+ IVEC )
+
+
IF (ACCEPT) THEN
CALL NLO__SORT_INT_VECTOR_ELEMENTS
+
+ ( NHCEN,NHCEN,
+ 1,NHCEN,
+ ABSOLUT,INCRESE,
+ 0,
+ CHOOSE (1,K),
+
+ IVEC )
+
+
DO I = 1,NHCEN
ATHIDX (I) = CHOOSE (IVEC (I),K)
END DO
CALL NLO__CHECK_NHO_X_CENTERS
+
+ ( NHCEN,
+ NBOSIZE,
+ MXNHBA,MXNBA,
+ ATHIDX,ATNHB,ATHVAL,ATHOFF,
+ RYD2HYB,
+ NHB,NHA,
+ WBOND,WSTAR,
+ SAH,
+ PH,PHSUB,
+ IVEC (1),IVEC (NHB+1),IVEC (2*NHB+1),
+ XVEC (1),
+ XVEC (NHB+1),XMAT,
+
+ FAILED,
+ NBOND,
+ NHYB,
+ BDNCEN,
+ BDCEN,
+ BDNBAS,
+ BDBAS,
+ BDOCC,
+ W,H,
+ PHDEP )
+
+
IF (FAILED) THEN
RETURN
END IF
END IF
END DO
IF (NCHOOSE.LT.0) THEN
RETURN
END IF
CHOOSED = .TRUE.
END IF
C
C
C ...the complete search for all bonds of size NHCEN.
C Handle special situation for 1-center bonds.
C
C
IF (NHCEN.EQ.1) THEN
DO K = 1,NHATOM
ATHIDX (1) = ATHCEN (K)
CALL NLO__CHECK_NHO_X_CENTERS
+
+ ( 1,
+ NBOSIZE,
+ MXNHBA,MXNBA,
+ ATHIDX,ATNHB,ATHVAL,ATHOFF,
+ RYD2HYB,
+ NHB,NHA,
+ WBOND,WSTAR,
+ SAH,
+ PH,PHSUB,
+ IVEC (1),IVEC (NHB+1),IVEC (2*NHB+1),
+ XVEC (1),
+ XVEC (NHB+1),XMAT,
+
+ FAILED,
+ NBOND,
+ NHYB,
+ BDNCEN,
+ BDCEN,
+ BDNBAS,
+ BDBAS,
+ BDOCC,
+ W,H,
+ PHDEP )
+
+
IF (FAILED) THEN
RETURN
END IF
END DO
RETURN
END IF
C
C
C ...the general case for bond with >= 2 centers. Set
C initial atomic hybrid center index combination:
C 1 2 3 4 5 ...
C
C
ABSOLUT = .FALSE.
INCRESE = .TRUE.
DO I = 1,NHCEN
IVEC (I) = ATHCEN (I)
INDEX (I) = I
END DO
ACCEPT = NLO__ACCEPT_ATOMS_BOND_SEARCH
+
+ ( NATOM,
+ BONDSIZE,
+ NHCEN,NHA,
+ IVEC,ATHVAL,
+ NHYB,
+ BOMAT,
+ CHOOSED,
+ MXCHOOSE,NCHOOSE,CHOOSE,
+ IVEC (NHCEN+1) )
+
+
IF (ACCEPT) THEN
CALL NLO__SORT_INT_VECTOR_ELEMENTS
+
+ ( NHCEN,NHCEN,
+ 1,NHCEN,
+ ABSOLUT,INCRESE,
+ 0,
+ IVEC,
+
+ IVEC (NHCEN+1) )
+
+
DO I = 1,NHCEN
ATHIDX (I) = IVEC (IVEC (NHCEN+I))
END DO
CALL NLO__CHECK_NHO_X_CENTERS
+
+ ( NHCEN,
+ NBOSIZE,
+ MXNHBA,MXNBA,
+ ATHIDX,ATNHB,ATHVAL,ATHOFF,
+ RYD2HYB,
+ NHB,NHA,
+ WBOND,WSTAR,
+ SAH,
+ PH,PHSUB,
+ IVEC (1),IVEC (NHB+1),IVEC (2*NHB+1),
+ XVEC (1),
+ XVEC (NHB+1),XMAT,
+
+ FAILED,
+ NBOND,
+ NHYB,
+ BDNCEN,
+ BDCEN,
+ BDNBAS,
+ BDBAS,
+ BDOCC,
+ W,H,
+ PHDEP )
+
+
IF (FAILED) THEN
RETURN
END IF
END IF
K = 0
C
C
C ...find all combinations of the NHCEN index numbers
C such that each index number is greater than the
C preceeding one. If we encounter an index combination
C that gives us a hybrid atom combination involving
C at least one atom with an already complete bond forming
C pre-NHO set, that index combination is not accepted
C for x-center bond search, and we move to the next
C possible one. The same, if the index combination
C indicates isolated (not bonded) atoms, as judged by
C the simplified bond order matrix.
C
C
1000 IXPOS = NHCEN - K
INDEX (IXPOS) = INDEX (IXPOS) + 1
IF (INDEX (IXPOS) .LE. (NHATOM-K)) THEN
DO I = 1,K
INDEX (IXPOS+I) = INDEX (IXPOS) + I
END DO
DO I = 1,NHCEN
IVEC (I) = ATHCEN (INDEX (I))
END DO
ACCEPT = NLO__ACCEPT_ATOMS_BOND_SEARCH
+
+ ( NATOM,
+ BONDSIZE,
+ NHCEN,NHA,
+ IVEC,ATHVAL,
+ NHYB,
+ BOMAT,
+ CHOOSED,
+ MXCHOOSE,NCHOOSE,CHOOSE,
+ IVEC (NHCEN+1) )
+
+
C
C
C ...if the current atomic index pattern is found to
C be accepted, reorder the atomic indices such that
C indices i,j,k,... will be ordered in ascending
C order i<j<k<...to allow easy construction of the
C corresponding density submatrix. Note, that the
C atomic index vector ATHIDX is being overwritten
C by this reordering.
C
C
IF (ACCEPT) THEN
CALL NLO__SORT_INT_VECTOR_ELEMENTS
+
+ ( NHCEN,NHCEN,
+ 1,NHCEN,
+ ABSOLUT,INCRESE,
+ 0,
+ IVEC,
+
+ IVEC (NHCEN+1) )
+
+
DO I = 1,NHCEN
ATHIDX (I) = IVEC (IVEC (NHCEN+I))
END DO
CALL NLO__CHECK_NHO_X_CENTERS
+
+ ( NHCEN,
+ NBOSIZE,
+ MXNHBA,MXNBA,
+ ATHIDX,ATNHB,ATHVAL,ATHOFF,
+ RYD2HYB,
+ NHB,NHA,
+ WBOND,WSTAR,
+ SAH,
+ PH,PHSUB,
+ IVEC (1),IVEC (NHB+1),IVEC (2*NHB+1),
+ XVEC (1),
+ XVEC (NHB+1),XMAT,
+
+ FAILED,
+ NBOND,
+ NHYB,
+ BDNCEN,
+ BDCEN,
+ BDNBAS,
+ BDBAS,
+ BDOCC,
+ W,H,
+ PHDEP )
+
+
IF (FAILED) THEN
RETURN
END IF
END IF
K = 0
ELSE
K = K + 1
IF (K .GT. (NHCEN-1)) THEN
RETURN
END IF
END IF
GOTO 1000
C
C
C ...ready!
C
C
END
|
