root / src / Step_GEDIIS_All.f90
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! Geom = input parameter vector (Geometry), Grad = input gradient vector, HEAT is Energy(Geom) |
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SUBROUTINE Step_GEDIIS_All(NGeomF,IGeom,Step,Geom,Grad,HEAT,Hess,NCoord,allocation_flag,Tangent) |
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|
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!---------------------------------------------------------------------- |
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! This routine was adapted from the public domain mopac6 diis.f |
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! source file (c) 2009, Stewart Computational Chemistry. |
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! <http://www.openmopac.net/Downloads/Downloads.html> |
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! |
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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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|
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use Io_module |
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use Path_module, only : Vfree |
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IMPLICIT NONE |
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|
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INTEGER(KINT) :: NGeomF,IGeom |
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INTEGER(KINT), INTENT(IN) :: NCoord |
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REAL(KREAL) :: Geom(NCoord), Grad(NCoord), Hess(NCoord*NCoord), Step(NCoord) |
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REAL(KREAL) :: HEAT ! HEAT= Energy |
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LOGICAL :: allocation_flag |
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REAL(KREAL), INTENT(INOUT) :: Tangent(Ncoord) |
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|
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! MRESET = maximum number of iterations. |
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INTEGER(KINT), PARAMETER :: MRESET=15, M2=(MRESET+1)*(MRESET+1) !M2 = 256 |
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REAL(KREAL), ALLOCATABLE, SAVE :: GeomSet(:,:), GradSet(:,:) ! NGeomF,MRESET*NCoord |
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REAL(KREAL), ALLOCATABLE, SAVE :: GSAVE(:,:) !NGeomF,NCoord |
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REAL(KREAL), ALLOCATABLE, SAVE :: ESET(:,:) |
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REAL(KREAL) :: ESET_tmp(MRESET), B(M2), BS(M2), BST(M2), B_tmp(M2) ! M2=256 |
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LOGICAL :: DEBUG, PRINT, ci_lt_zero |
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INTEGER(KINT), ALLOCATABLE, SAVE :: MSET(:) ! mth Iteration |
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LOGICAL, ALLOCATABLE, SAVE :: FRST(:) |
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REAL(KREAL) :: ci(MRESET), ci_tmp(MRESET) ! MRESET = maximum number of iterations. |
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INTEGER(KINT) :: NGEDIIS, MPLUS, INV, ITERA, MM, cis_zero |
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INTEGER(KINT) :: I, J, K, JJ, JNV, II, IONE, IJ, IX, JX, KX |
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INTEGER(KINT) :: current_size_B_mat, MyPointer, Isch, NFree, Idx |
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REAL(KREAL) :: XMax, XNorm, DET, THRES, tmp, ER_star, ER_star_tmp, Norm |
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REAL(KREAL), PARAMETER :: eps=1e-12 |
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REAL(KREAL), PARAMETER :: crit=1e-8 |
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REAL(KREAL), ALLOCATABLE :: Tanf(:) ! NCoord |
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REAL(KREAL), ALLOCATABLE :: HFree(:) ! NFree*NFree |
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REAL(KREAL), ALLOCATABLE :: Htmp(:,:) ! NCoord,NFree |
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REAL(KREAL), ALLOCATABLE :: Grad_free(:), Step_free(:) ! NFree |
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REAL(KREAL), ALLOCATABLE :: Geom_free(:), Geom_new_free(:) ! NFree |
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REAL(KREAL), ALLOCATABLE, SAVE :: GeomSet_free(:,:), GradSet_free(:,:) |
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|
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DEBUG=.TRUE. |
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PRINT=.FALSE. |
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|
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IF (PRINT) WRITE(*,'(/,'' BEGIN Step_GEDIIS_ALL '')') |
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|
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! Initialization |
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IF (allocation_flag) THEN |
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! allocation_flag will be set to False in SPACE_GEDIIS, so no need to modify it here |
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IF (ALLOCATED(GeomSet)) THEN |
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IF (PRINT) WRITE(*,'(/,'' In allocation_flag, GEDIIS_ALL Dealloc '')') |
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DEALLOCATE(GeomSet,GradSet,GSave,GeomSet_free,GradSet_free) |
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RETURN |
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ELSE |
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IF (PRINT) WRITE(*,'(/,'' In allocation_flag, GEDIIS_ALL Alloc '')') |
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ALLOCATE(GeomSet(NGeomF,MRESET*NCoord),GradSet(NGeomF,MRESET*NCoord),GSAVE(NGeomF,NCoord)) |
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ALLOCATE(GeomSet_free(NGeomF,MRESET*NCoord),GradSet_free(NGeomF,MRESET*NCoord)) |
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ALLOCATE(MSET(NGeomF),FRST(NGeomF),ESET(NGeomF,MRESET)) |
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DO I=1,NGeomF |
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FRST(I) = .TRUE. |
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GeomSet(I,:) = 0.d0 |
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GradSet(I,:) = 0.d0 |
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GSAVE(I,:)=0.d0 |
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GeomSet_free(I,:) = 0.d0 |
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GradSet_free(I,:) = 0.d0 |
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END DO |
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MSET(:)=0 |
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END IF |
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allocation_flag = .FALSE. |
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END IF ! IF (allocation_flag) THEN |
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|
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! ADDED FROM HERE: |
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Call FreeMv(NCoord,Vfree) ! VFree(Ncoord,Ncoord), as of now, an Identity matrix. |
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! we orthogonalize Vfree to the tangent vector of this geom only if Tangent/=0.d0 |
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Norm=sqrt(dot_product(Tangent,Tangent)) |
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IF (Norm.GT.eps) THEN |
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ALLOCATE(Tanf(NCoord)) |
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|
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! We normalize Tangent |
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Tangent=Tangent/Norm |
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|
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! We convert Tangent into Vfree only displacements. This is useless for now (2007.Apr.23) |
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! as Vfree=Id matrix but it will be usefull as soon as we introduce constraints. |
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DO I=1,NCoord |
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Tanf(I)=dot_product(reshape(Vfree(:,I),(/NCoord/)),Tangent) |
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END DO |
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Tangent=0.d0 |
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DO I=1,NCoord |
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Tangent=Tangent+Tanf(I)*Vfree(:,I) |
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END DO |
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! first we subtract Tangent from vfree |
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DO I=1,NCoord |
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Norm=dot_product(reshape(vfree(:,I),(/NCoord/)),Tangent) |
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Vfree(:,I)=Vfree(:,I)-Norm*Tangent |
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END DO |
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|
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Idx=0 |
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! Schmidt orthogonalization of the Vfree vectors |
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DO I=1,NCoord |
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! We subtract the first vectors, we do it twice as the Schmidt procedure is not numerically stable. |
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DO Isch=1,2 |
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DO J=1,Idx |
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Norm=dot_product(reshape(Vfree(:,I),(/NCoord/)),reshape(Vfree(:,J),(/NCoord/))) |
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Vfree(:,I)=Vfree(:,I)-Norm*Vfree(:,J) |
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END DO |
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END DO |
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Norm=dot_product(reshape(Vfree(:,I),(/NCoord/)),reshape(Vfree(:,I),(/NCoord/))) |
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IF (Norm.GE.crit) THEN |
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Idx=Idx+1 |
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Vfree(:,Idx)=Vfree(:,I)/sqrt(Norm) |
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END IF |
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END DO |
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|
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IF (Idx/= NCoord-1) THEN |
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WRITE(*,*) "Pb in orthogonalizing Vfree to tangent for geom",IGeom |
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WRITE(IOOut,*) "Pb in orthogonalizing Vfree to tangent for geom",IGeom |
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STOP |
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END IF |
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|
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DEALLOCATE(Tanf) |
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NFree=Idx |
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ELSE ! Tangent =0, matches IF (Norm.GT.eps) THEN |
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if (debug) WRITE(*,*) "Tangent=0, using full displacement" |
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NFree=NCoord |
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END IF !IF (Norm.GT.eps) THEN |
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|
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if (debug) WRITE(*,*) 'DBG Step_GEDIIS_All, IGeom, NFree=', IGeom, NFree |
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|
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! We now calculate the new step |
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! we project the hessian onto the free vectors |
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ALLOCATE(HFree(NFree*NFree),Htmp(NCoord,NFree),Grad_free(NFree)) |
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ALLOCATE(Geom_free(NFree),Step_free(NFree),Geom_new_free(NFree)) |
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DO J=1,NFree |
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DO I=1,NCoord |
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Htmp(I,J)=0.d0 |
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DO K=1,NCoord |
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Htmp(I,J)=Htmp(I,J)+Hess(((I-1)*NCoord)+K)*Vfree(K,J) |
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END DO |
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END DO |
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END DO |
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DO J=1,NFree |
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DO I=1,NFree |
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HFree(I+((J-1)*NFree))=0.d0 |
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DO K=1,NCoord |
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HFree(I+((J-1)*NFree))=HFree(I+((J-1)*NFree))+Vfree(K,I)*Htmp(K,J) |
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END DO |
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END DO |
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END DO |
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|
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DO I=1,NFree |
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Grad_free(I)=dot_product(reshape(Vfree(:,I),(/NCoord/)),Grad) |
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Geom_free(I)=dot_product(reshape(Vfree(:,I),(/NCoord/)),Geom) |
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END DO |
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!ADDED ENDS HERE.*********************************************** |
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|
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! SPACE_GEDIIS SIMPLY LOADS THE CURRENT VALUES OF Geom AND Grad INTO THE ARRAYS GeomSet |
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! AND GradSet, MSET is set to zero and then 1 in SPACE_GEDIIS_All at first iteration. |
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CALL SPACE_GEDIIS_All(NGeomF,IGeom,MRESET,MSET,Geom,Grad,HEAT,NCoord,GeomSet,GradSet,ESET,FRST) |
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|
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IF (PRINT) WRITE(*,'(/,'' GEDIIS after SPACE_GEDIIS_ALL '')') |
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|
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DO J=1,MSet(IGeom) |
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DO K=1,NFree |
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GradSet_free(IGeom,((J-1)*NFree)+K)=dot_product(reshape(Vfree(:,K),(/NCoord/)),& |
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GradSet(IGeom,((J-1)*NCoord)+1:((J-1)*NCoord)+NCoord)) |
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GeomSet_free(IGeom,((J-1)*NFree)+K)=dot_product(reshape(Vfree(:,K),(/NCoord/)),& |
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GeomSet(IGeom,((J-1)*NCoord)+1:((J-1)*NCoord)+NCoord)) |
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END DO |
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END DO |
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|
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! INITIALIZE SOME VARIABLES AND CONSTANTS: |
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NGEDIIS = MSET(IGeom) !MSET=mth iteration |
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MPLUS = MSET(IGeom) + 1 |
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MM = MPLUS * MPLUS |
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|
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! CONSTRUCT THE GEDIIS MATRIX: |
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! B_ij calculations from <B_ij=(g_i-g_j)(R_i-R_j)> |
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JJ=0 |
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INV=-NFree |
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DO I=1,MSET(IGeom) |
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INV=INV+NFree |
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JNV=-NFree |
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DO J=1,MSET(IGeom) |
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JNV=JNV+NFree |
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JJ = JJ + 1 |
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B(JJ)=0.D0 |
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DO K=1, NFree |
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B(JJ) = B(JJ) + (((GradSet_free(IGeom,INV+K)-GradSet_free(IGeom,JNV+K))* & |
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(GeomSet_free(IGeom,INV+K)-GeomSet_free(IGeom,JNV+K)))/2.D0) |
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END DO |
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END DO |
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END DO |
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|
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! The following shifting is required to correct indices of B_ij elements in the GEDIIS matrix. |
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! The correction is needed because the last coloumn of the matrix contains all 1 and one zero. |
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DO I=MSET(IGeom)-1,1,-1 |
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DO J=MSET(IGeom),1,-1 |
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B(I*MSET(IGeom)+J+I) = B(I*MSET(IGeom)+J) |
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END DO |
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END DO |
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|
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! For the last row and last column of GEDIIS matrix: |
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DO I=1,MPLUS |
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B(MPLUS*I) = 1.D0 |
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B(MPLUS*MSET(IGeom)+I) = 1.D0 |
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END DO |
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B(MM) = 0.D0 |
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|
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DO I=1, MPLUS |
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!WRITE(*,'(10(1X,F20.4))') B((I-1)*MPLUS+1:I*(MPLUS)) |
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END DO |
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|
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! ELIMINATE ERROR VECTORS WITH THE LARGEST NORM: |
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80 CONTINUE |
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DO I=1,MM !MM = (MSET(IGeom)+1) * (MSET(IGeom)+1) |
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BS(I) = B(I) !just a copy of the original B (GEDIIS) matrix |
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END DO |
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|
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IF (NGEDIIS .NE. MSET(IGeom)) THEN |
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DO II=1,MSET(IGeom)-NGEDIIS |
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XMAX = -1.D10 |
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ITERA = 0 |
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DO I=1,MSET(IGeom) |
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XNORM = 0.D0 |
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INV = (I-1) * MPLUS |
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DO J=1,MSET(IGeom) |
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XNORM = XNORM + ABS(B(INV + J)) |
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END DO |
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IF (XMAX.LT.XNORM .AND. XNORM.NE.1.0D0) THEN |
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XMAX = XNORM |
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ITERA = I |
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IONE = INV + I |
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ENDIF |
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END DO |
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|
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DO I=1,MPLUS |
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INV = (I-1) * MPLUS |
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DO J=1,MPLUS |
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JNV = (J-1) * MPLUS |
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IF (J.EQ.ITERA) B(INV + J) = 0.D0 |
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B(JNV + I) = B(INV + J) |
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END DO |
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END DO |
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B(IONE) = 1.0D0 |
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END DO |
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END IF ! matches IF (NGEDIIS .NE. MSET(IGeom)) THEN |
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|
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! SCALE GEDIIS MATRIX BEFORE INVERSION: |
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DO I=1,MPLUS |
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II = MPLUS * (I-1) + I ! B(II)=diagonal elements of B matrix |
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GSAVE(IGeom,I) = 1.D0 / DSQRT(1.D-20+DABS(B(II))) |
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!Print *, 'GSAVE(',IGeom,',',I,')=', GSAVE(IGeom,I)
|
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END DO |
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GSAVE(IGeom,MPLUS) = 1.D0 |
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DO I=1,MPLUS |
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DO J=1,MPLUS |
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IJ = MPLUS * (I-1) + J |
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B(IJ) = B(IJ) * GSAVE(IGeom,I) * GSAVE(IGeom,J) |
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END DO |
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END DO |
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|
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! INVERT THE GEDIIS MATRIX B: |
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DO I=1, MPLUS |
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!WRITE(*,'(10(1X,F20.4))') B((I-1)*MPLUS+1:I*(MPLUS)) |
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END DO |
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|
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CALL MINV(B,MPLUS,DET) ! matrix inversion. |
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|
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DO I=1, MPLUS |
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!WRITE(*,'(10(1X,F20.16))') B((I-1)*MPLUS+1:I*(MPLUS)) |
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END DO |
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|
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DO I=1,MPLUS |
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DO J=1,MPLUS |
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IJ = MPLUS * (I-1) + J |
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B(IJ) = B(IJ) * GSAVE(IGeom,I) * GSAVE(IGeom,J) |
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END DO |
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END DO |
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|
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! COMPUTE THE NEW INTERPOLATED PARAMETER VECTOR (Geometry): |
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ci=0.d0 |
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ci_tmp=0.d0 |
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|
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ci_lt_zero= .FALSE. |
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DO I=1, MSET(IGeom) |
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DO J=1, MSET(IGeom) ! B matrix is read column-wise |
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ci(I)=ci(I)+B((J-1)*(MPLUS)+I)*ESET(IGeom,J) !ESET is energy set. |
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END DO |
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ci(I)=ci(I)+B((MPLUS-1)*(MPLUS)+I) |
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!Print *, 'NO ci < 0 yet, c(',I,')=', ci(I)
|
| 323 |
IF((ci(I) .LT. 0.0D0) .OR. (ci(I) .GT. 1.0D0)) THEN |
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ci_lt_zero=.TRUE. |
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EXIT |
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END IF |
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END DO !matches DO I=1, MSET(IGeom) |
| 328 |
|
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IF (ci_lt_zero) Then |
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cis_zero = 0 |
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ER_star = 0.D0 |
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ER_star_tmp = 1e32 |
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|
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! B_ij calculations from <B_ij=(g_i-g_j)(R_i-R_j)>, Full B matrix created first and then rows and columns are removed. |
| 335 |
JJ=0 |
| 336 |
INV=-NFree |
| 337 |
DO IX=1,MSET(IGeom) |
| 338 |
INV=INV+NFree |
| 339 |
JNV=-NFree |
| 340 |
DO JX=1,MSET(IGeom) |
| 341 |
JNV=JNV+NFree |
| 342 |
JJ = JJ + 1 |
| 343 |
BST(JJ)=0.D0 |
| 344 |
DO KX=1, NFree |
| 345 |
BST(JJ) = BST(JJ) + (((GradSet_free(IGeom,INV+KX)-GradSet_free(IGeom,JNV+KX))* & |
| 346 |
(GeomSet_free(IGeom,INV+KX)-GeomSet_free(IGeom,JNV+KX)))/2.D0) |
| 347 |
END DO |
| 348 |
END DO |
| 349 |
END DO |
| 350 |
|
| 351 |
DO I=1, (2**MSET(IGeom))-2 ! all (2**MSET(IGeom))-2 combinations of cis, except the one where all cis are .GT. 0 and .LT. 1 |
| 352 |
!Print *, 'Entering into DO I=1, (2**MSET(IGeom))-2 loop, MSET(IGeom)=', MSET(IGeom), ', I=', I |
| 353 |
ci(:)=1.D0 |
| 354 |
! find out which cis are zero in I: |
| 355 |
DO IX=1, MSET(IGeom) |
| 356 |
JJ=IAND(I, 2**(IX-1)) |
| 357 |
IF(JJ .EQ. 0) Then |
| 358 |
ci(IX)=0.D0 |
| 359 |
END IF |
| 360 |
END DO |
| 361 |
|
| 362 |
ci_lt_zero = .FALSE. |
| 363 |
! B_ij calculations from <B_ij=(g_i-g_j)(R_i-R_j)>, Full B matrix created first and then rows and columns are removed. |
| 364 |
DO IX=1, MSET(IGeom)*MSET(IGeom) |
| 365 |
B(IX) = BST(IX) !just a copy of the original B (GEDIIS) matrix |
| 366 |
END DO |
| 367 |
|
| 368 |
! Removal of KXth row and KXth column in order to accomodate cI to be zero: |
| 369 |
current_size_B_mat=MSET(IGeom) |
| 370 |
cis_zero = 0 |
| 371 |
! The bits of I (index of the upper loop 'DO I=1, (2**MSET(IGeom))-2'), gives which cis are zero. |
| 372 |
DO KX=1, MSET(IGeom) ! searching for each bit of I (index of the upper loop 'DO I=1, (2**MSET(IGeom))-2') |
| 373 |
IF (ci(KX) .EQ. 0.D0) Then !remove KXth row and KXth column |
| 374 |
cis_zero = cis_zero + 1 |
| 375 |
|
| 376 |
! First row removal: (B matrix is read column-wise) |
| 377 |
JJ=0 |
| 378 |
DO IX=1,current_size_B_mat ! columns reading |
| 379 |
DO JX=1,current_size_B_mat ! rows reading |
| 380 |
IF (JX .NE. KX) Then |
| 381 |
JJ = JJ + 1 |
| 382 |
B_tmp(JJ) = B((IX-1)*current_size_B_mat+JX) |
| 383 |
END IF |
| 384 |
END DO |
| 385 |
END DO |
| 386 |
|
| 387 |
DO IX=1,current_size_B_mat*(current_size_B_mat-1) |
| 388 |
B(IX) = B_tmp(IX) |
| 389 |
END DO |
| 390 |
|
| 391 |
! Now column removal: |
| 392 |
JJ=0 |
| 393 |
DO IX=1,KX-1 ! columns reading |
| 394 |
DO JX=1,current_size_B_mat-1 ! rows reading |
| 395 |
JJ = JJ + 1 |
| 396 |
B_tmp(JJ) = B(JJ) |
| 397 |
END DO |
| 398 |
END DO |
| 399 |
|
| 400 |
DO IX=KX+1,current_size_B_mat |
| 401 |
DO JX=1,current_size_B_mat-1 |
| 402 |
JJ = JJ + 1 |
| 403 |
B_tmp(JJ) = B(JJ+current_size_B_mat-1) |
| 404 |
END DO |
| 405 |
END DO |
| 406 |
|
| 407 |
DO IX=1,(current_size_B_mat-1)*(current_size_B_mat-1) |
| 408 |
B(IX) = B_tmp(IX) |
| 409 |
END DO |
| 410 |
current_size_B_mat = current_size_B_mat - 1 |
| 411 |
END IF ! matches IF (ci(KX) .EQ. 0.D0) Then !remove |
| 412 |
END DO ! matches DO KX=1, MSET(IGeom) |
| 413 |
|
| 414 |
! The following shifting is required to correct indices of B_ij elements in the GEDIIS matrix. |
| 415 |
! The correction is needed because the last coloumn and row of the matrix contains all 1 and one zero. |
| 416 |
DO IX=MSET(IGeom)-cis_zero-1,1,-1 |
| 417 |
DO JX=MSET(IGeom)-cis_zero,1,-1 |
| 418 |
B(IX*(MSET(IGeom)-cis_zero)+JX+IX) = B(IX*(MSET(IGeom)-cis_zero)+JX) |
| 419 |
END DO |
| 420 |
END DO |
| 421 |
|
| 422 |
! for last row and last column of GEDIIS matrix |
| 423 |
DO IX=1,MPLUS-cis_zero |
| 424 |
B((MPLUS-cis_zero)*IX) = 1.D0 |
| 425 |
B((MPLUS-cis_zero)*(MSET(IGeom)-cis_zero)+IX) = 1.D0 |
| 426 |
END DO |
| 427 |
B((MPLUS-cis_zero) * (MPLUS-cis_zero)) = 0.D0 |
| 428 |
|
| 429 |
DO IX=1, MPLUS |
| 430 |
!WRITE(*,'(10(1X,F20.4))') B((IX-1)*MPLUS+1:IX*(MPLUS)) |
| 431 |
END DO |
| 432 |
|
| 433 |
! ELIMINATE ERROR VECTORS WITH THE LARGEST NORM: |
| 434 |
IF (NGEDIIS .NE. MSET(IGeom)) THEN |
| 435 |
JX = min(MSET(IGeom)-NGEDIIS,MSET(IGeom)-cis_zero-1) |
| 436 |
DO II=1,JX |
| 437 |
XMAX = -1.D10 |
| 438 |
ITERA = 0 |
| 439 |
DO IX=1,MSET(IGeom)-cis_zero |
| 440 |
XNORM = 0.D0 |
| 441 |
INV = (IX-1) * (MPLUS-cis_zero) |
| 442 |
DO J=1,MSET(IGeom)-cis_zero |
| 443 |
XNORM = XNORM + ABS(B(INV + J)) |
| 444 |
END DO |
| 445 |
IF (XMAX.LT.XNORM .AND. XNORM.NE.1.0D0) THEN |
| 446 |
XMAX = XNORM |
| 447 |
ITERA = IX |
| 448 |
IONE = INV + IX |
| 449 |
ENDIF |
| 450 |
END DO |
| 451 |
|
| 452 |
DO IX=1,MPLUS-cis_zero |
| 453 |
INV = (IX-1) * (MPLUS-cis_zero) |
| 454 |
DO J=1,MPLUS-cis_zero |
| 455 |
JNV = (J-1) * (MPLUS-cis_zero) |
| 456 |
IF (J.EQ.ITERA) B(INV + J) = 0.D0 |
| 457 |
B(JNV + IX) = B(INV + J) |
| 458 |
END DO |
| 459 |
END DO |
| 460 |
B(IONE) = 1.0D0 |
| 461 |
END DO |
| 462 |
END IF ! matches IF (NGEDIIS .NE. MSET(IGeom)) THEN |
| 463 |
|
| 464 |
! SCALE GEDIIS MATRIX BEFORE INVERSION: |
| 465 |
DO IX=1,MPLUS-cis_zero |
| 466 |
II = (MPLUS-cis_zero) * (IX-1) + IX ! B(II)=diagonal elements of B matrix |
| 467 |
GSAVE(IGeom,IX) = 1.D0 / DSQRT(1.D-20+DABS(B(II))) |
| 468 |
END DO |
| 469 |
GSAVE(IGeom,MPLUS-cis_zero) = 1.D0 |
| 470 |
DO IX=1,MPLUS-cis_zero |
| 471 |
DO JX=1,MPLUS-cis_zero |
| 472 |
IJ = (MPLUS-cis_zero) * (IX-1) + JX |
| 473 |
B(IJ) = B(IJ) * GSAVE(IGeom,IX) * GSAVE(IGeom,JX) |
| 474 |
END DO |
| 475 |
END DO |
| 476 |
|
| 477 |
! INVERT THE GEDIIS MATRIX B: |
| 478 |
CALL MINV(B,MPLUS-cis_zero,DET) ! matrix inversion. |
| 479 |
|
| 480 |
DO IX=1,MPLUS-cis_zero |
| 481 |
DO JX=1,MPLUS-cis_zero |
| 482 |
IJ = (MPLUS-cis_zero) * (IX-1) + JX |
| 483 |
B(IJ) = B(IJ) * GSAVE(IGeom,IX) * GSAVE(IGeom,JX) |
| 484 |
END DO |
| 485 |
END DO |
| 486 |
|
| 487 |
DO IX=1, MPLUS |
| 488 |
!WRITE(*,'(10(1X,F20.4))') B((IX-1)*MPLUS+1:IX*(MPLUS)) |
| 489 |
END DO |
| 490 |
|
| 491 |
! ESET is rearranged to handle zero cis and stored in ESET_tmp: |
| 492 |
JJ=0 |
| 493 |
DO IX=1, MSET(IGeom) |
| 494 |
IF (ci(IX) .NE. 0) Then |
| 495 |
JJ=JJ+1 |
| 496 |
ESET_tmp(JJ) = ESET(IGeom,IX) |
| 497 |
END IF |
| 498 |
END DO |
| 499 |
|
| 500 |
! DETERMINATION OF nonzero cis: |
| 501 |
MyPointer=1 |
| 502 |
DO IX=1, MSET(IGeom)-cis_zero |
| 503 |
tmp = 0.D0 |
| 504 |
DO J=1, MSET(IGeom)-cis_zero ! B matrix is read column-wise |
| 505 |
tmp=tmp+B((J-1)*(MPLUS-cis_zero)+IX)*ESET_tmp(J) |
| 506 |
END DO |
| 507 |
tmp=tmp+B((MPLUS-cis_zero-1)*(MPLUS-cis_zero)+IX) |
| 508 |
IF((tmp .LT. 0.0D0) .OR. (tmp .GT. 1.0D0)) THEN |
| 509 |
ci_lt_zero=.TRUE. |
| 510 |
EXIT |
| 511 |
ELSE |
| 512 |
DO JX=MyPointer,MSET(IGeom) |
| 513 |
IF (ci(JX) .NE. 0) Then |
| 514 |
ci(JX) = tmp |
| 515 |
MyPointer=JX+1 |
| 516 |
EXIT |
| 517 |
END IF |
| 518 |
END DO |
| 519 |
END IF |
| 520 |
END DO !matches DO I=1, MSET(IGeom)-cis_zero |
| 521 |
!Print *, 'Local set of cis, first 10:, MSET(IGeom)=', MSET(IGeom), ', I of (2**MSET(IGeom))-2=', I |
| 522 |
!WRITE(*,'(10(1X,F20.4))') ci(1:MSET(IGeom)) |
| 523 |
!Print *, 'Local set of cis ends:****************************************' |
| 524 |
|
| 525 |
! new set of cis determined based on the lower energy (ER_star): |
| 526 |
IF (.NOT. ci_lt_zero) Then |
| 527 |
Call Energy_GEDIIS(MRESET,MSET(IGeom),ci,GeomSet_free(IGeom,:),GradSet_free(IGeom,:),ESET(IGeom,:),NFree,ER_star) |
| 528 |
IF (ER_star .LT. ER_star_tmp) Then |
| 529 |
ci_tmp=ci |
| 530 |
ER_star_tmp = ER_star |
| 531 |
END IF |
| 532 |
END IF ! matches IF (.NOT. ci_lt_zero) Then |
| 533 |
END DO !matches DO I=1, (2**K)-2 ! all (2**K)-2 combinations of cis, except the one where all cis are .GT. 0 and .LT. 1 |
| 534 |
ci = ci_tmp |
| 535 |
END IF! matches IF (ci_lt_zero) Then |
| 536 |
|
| 537 |
Print *, 'Final set of cis, first 10:***********************************' |
| 538 |
WRITE(*,'(10(1X,F20.4))') ci(1:MSET(IGeom)) |
| 539 |
Print *, 'Final set of cis ends:****************************************' |
| 540 |
Geom_new_free(:) = 0.D0 |
| 541 |
DO I=1, MSET(IGeom) |
| 542 |
Geom_new_free(:) = Geom_new_free(:) + (ci(I)*GeomSet_free(IGeom,(I-1)*NFree+1:I*NFree)) !MPLUS=MSET(IGeom)+1 |
| 543 |
! R_(N+1)=R*+DeltaR: |
| 544 |
DO J=1, NFree |
| 545 |
tmp=0.D0 |
| 546 |
DO K=1,NFree |
| 547 |
! this can be commented: |
| 548 |
!tmp=tmp+HFree((J-1)*NFree+K)*GradSet_free(IGeom,(I-1)*NFree+K) ! If Hinv=.False., then we need to invert Hess |
| 549 |
END DO |
| 550 |
Geom_new_free(J) = Geom_new_free(J) - (ci(I)*tmp) |
| 551 |
END DO |
| 552 |
END DO |
| 553 |
|
| 554 |
Step_free(:) = Geom_new_free(:) - Geom_free(:) |
| 555 |
|
| 556 |
XNORM = SQRT(DOT_PRODUCT(Step_free,Step_free)) |
| 557 |
IF (PRINT) THEN |
| 558 |
WRITE (6,'(/10X,''DEVIATION IN X '',F10.4,8X,''DETERMINANT '',G9.3)') XNORM, DET |
| 559 |
!WRITE(*,'(10X,''GEDIIS COEFFICIENTS'')') |
| 560 |
!WRITE(*,'(10X,5F12.5)') (B(MPLUS*MSET(IGeom)+I),I=1,MSET(IGeom)) |
| 561 |
ENDIF |
| 562 |
|
| 563 |
! THE FOLLOWING TOLERENCES FOR XNORM AND DET ARE SOMEWHAT ARBITRARY! |
| 564 |
THRES = MAX(10.D0**(-NFree), 1.D-25) |
| 565 |
IF (XNORM.GT.2.D0 .OR. DABS(DET) .LT. THRES) THEN |
| 566 |
IF (PRINT)THEN |
| 567 |
WRITE(*,*) "THE GEDIIS MATRIX IS ILL CONDITIONED" |
| 568 |
WRITE(*,*) " - PROBABLY, VECTORS ARE LINEARLY DEPENDENT - " |
| 569 |
WRITE(*,*) "THE GEDIIS STEP WILL BE REPEATED WITH A SMALLER SPACE" |
| 570 |
END IF |
| 571 |
DO K=1,MM |
| 572 |
B(K) = BS(K) ! why this is reverted? Because "IF (NGEDIIS .GT. 0) GO TO 80", see below |
| 573 |
END DO |
| 574 |
NGEDIIS = NGEDIIS - 1 |
| 575 |
IF (NGEDIIS .GT. 0) GO TO 80 |
| 576 |
IF (PRINT) WRITE(*,'(10X,''NEWTON-RAPHSON STEP TAKEN'')') |
| 577 |
Geom_new_free(:) = Geom_free(:) ! Geom_new is set to original Geom, thus Step = Geom(:) - Geom_new(:)=zero, the whole |
| 578 |
! new update to Geom_new is discarded, since XNORM.GT.2.D0 .OR. DABS(DET) .LT. THRES |
| 579 |
END IF ! matches IF (XNORM.GT.2.D0 .OR. DABS(DET).LT. THRES) THEN |
| 580 |
|
| 581 |
!****************************************************************************************************************** |
| 582 |
Geom_new_free(:) = 0.D0 |
| 583 |
DO I=1, MSET(IGeom) |
| 584 |
Geom_new_free(:) = Geom_new_free(:) + (ci(I)*GeomSet_free(IGeom,(I-1)*NFree+1:I*NFree)) !MPLUS=MSET(IGeom)+1 |
| 585 |
! R_(N+1)=R*+DeltaR: |
| 586 |
DO J=1, NFree |
| 587 |
tmp=0.D0 |
| 588 |
DO K=1,NFree |
| 589 |
tmp=tmp+HFree((J-1)*NFree+K)*GradSet_free(IGeom,(I-1)*NFree+K) ! If Hinv=.False., then we need to invert Hess |
| 590 |
END DO |
| 591 |
Geom_new_free(J) = Geom_new_free(J) - (ci(I)*tmp) |
| 592 |
END DO |
| 593 |
END DO |
| 594 |
|
| 595 |
Step_free(:) = Geom_new_free(:) - Geom_free(:) |
| 596 |
!****************************************************************************************************************** |
| 597 |
Step = 0.d0 |
| 598 |
DO I=1,NFree |
| 599 |
Step = Step + Step_free(I)*Vfree(:,I) |
| 600 |
END DO |
| 601 |
|
| 602 |
DEALLOCATE(Hfree,Htmp,Grad_free,Step_free,Geom_free,Geom_new_free) |
| 603 |
|
| 604 |
IF (PRINT) WRITE(*,'(/,'' END Step_GEDIIS_ALL '',/)') |
| 605 |
|
| 606 |
END SUBROUTINE Step_GEDIIS_All |
| 607 |
|