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! This subroutine optimizes a geometry. It is mainly here for debugging purposes.. |
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! It has been designed to be almost independent of the rest of the code. |
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SUBROUTINE Opt_geom(IGeom,Nat,NCoord,Coord,Geom,E,Flag_Opt_Geom,Step_method) |
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|
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use Path_module, only : maxcyc,sthresh,gthresh,Hinv,Smax,Nom,Atome,OrderInv,indzmat,& |
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XyzGeomF,IntCoordF,UMat,ScanCoord,Coordinate,NPrim,& |
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BTransInv,BTransInv_local,XyzGeomI,Xprimitive_t,ScanCoord,& |
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Coordinate,Pi,UMat_local,NCart |
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use VarTypes |
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IMPLICIT NONE |
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|
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INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IGeom |
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CHARACTER(32), INTENT(IN) :: Coord |
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CHARACTER(32), INTENT(IN) :: Step_method |
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REAL(KREAL), INTENT(INOUT) :: Geom(NCoord) |
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REAL(KREAL), INTENT(OUT) :: E |
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LOGICAL, INTENT(IN) :: Flag_Opt_Geom |
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|
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! As this subroutine is here for debugging, debug=T ! |
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LOGICAL, PARAMETER :: debug=.TRUE. |
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LOGICAL :: Fini |
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LOGICAL, SAVE :: FRST=.TRUE. |
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|
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! Variables |
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INTEGER(KINT) :: IOpt, I,J,Iat, IBEG |
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REAL(KREAL), ALLOCATABLE :: GradTmp(:),ZeroVec(:) ! 3*Nat or 3*Nat-6 |
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REAL(KREAL), ALLOCATABLE :: GeomOld(:),GradOld(:) ! (3*Nat or 3*Nat-6) |
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REAL(KREAL), ALLOCATABLE :: GeomRef(:) ! (3*Nat or 3*Nat-6) |
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REAL(KREAL), ALLOCATABLE :: GeomTmp2(:),GradTmp2(:) ! 3*Nat or 3*Nat-6 |
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REAL(KREAL), ALLOCATABLE :: Hess_local(:,:) |
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REAL(KREAL), ALLOCATABLE :: GeomCart(:,:) !(Nat,3) |
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REAL(KREAL), ALLOCATABLE :: GeomCart_old(:,:) !(Nat,3) |
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REAL(KREAL), ALLOCATABLE :: Hprim(:,:) !(NPrim,NPrim) |
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REAL(KREAL), ALLOCATABLE :: HprimU(:,:) !(NPrim,3*Nat-6)) |
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REAL(KREAL), ALLOCATABLE :: NewGeom(:) !NCoord=3*Nat-6 |
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REAL(KREAL), ALLOCATABLE :: NewGradTmp(:) |
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REAL(KREAL), ALLOCATABLE :: Hess_local_inv(:,:) ! used in diis |
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REAL(KREAL) :: NormStep, FactStep, HP |
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|
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E=0. |
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|
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if (debug) WRITE(*,*) "=================== Geom Optimization ==================" |
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|
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ALLOCATE(GradTmp2(NCoord),GeomTmp2(NCoord),GradTmp(NCoord)) |
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ALLOCATE(GradOld(NCoord),GeomOld(NCoord),ZeroVec(NCoord)) |
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ALLOCATE(GeomRef(NCoord)) |
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ALLOCATE(Hess_local(NCoord,NCoord)) |
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ALLOCATE(GeomCart(Nat,3),GeomCart_old(Nat,3)) |
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ALLOCATE(NewGeom(NCoord)) |
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ALLOCATE(NewGradTmp(NCoord)) |
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ALLOCATE(Hess_local_inv(NCoord,NCoord)) |
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|
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IOpt=0 |
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ZeroVec=0.d0 |
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|
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! Initialize the Hessian |
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Hess_local=0. |
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|
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SELECT CASE (COORD) |
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CASE ('ZMAT')
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! We use the fact that we know that approximate good hessian values |
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! are 0.5 for bonds, 0.1 for valence angle and 0.02 for dihedral angles |
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Hess_local(1,1)=0.5d0 |
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Hess_local(2,2)=0.5d0 |
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Hess_local(3,3)=0.1d0 |
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DO J=1,Nat-3 |
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Hess_local(3*J+1,3*J+1)=0.5d0 |
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Hess_local(3*J+2,3*J+2)=0.1d0 |
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Hess_local(3*J+3,3*J+3)=0.02d0 |
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END DO |
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IF (HInv) THEN |
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DO I=1,NCoord |
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Hess_local(I,I)=1.d0/Hess_local(I,I) |
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END DO |
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END IF |
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|
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IF (Step_method .EQ. "RFO") Then |
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Hess_local=0. |
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DO I=1,NCoord |
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Hess_local(I,I)=0.5d0 |
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END DO |
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END IF |
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|
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CASE ('BAKER')
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! UMat(NPrim,3*Nat-6) |
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BTransInv_local = BTransInv |
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UMat_local = UMat |
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ALLOCATE(Hprim(NPrim,NPrim),HprimU(NPrim,NCoord)) |
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Hprim=0.d0 |
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ScanCoord=>Coordinate |
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I=0 |
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DO WHILE (Associated(ScanCoord%next)) |
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I=I+1 |
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SELECT CASE (ScanCoord%Type) |
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CASE ('BOND')
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Hprim(I,I) = 0.5d0 |
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CASE ('ANGLE')
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Hprim(I,I) = 0.2d0 |
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CASE ('DIHEDRAL')
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Hprim(I,I) = 0.1d0 |
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END SELECT |
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ScanCoord => ScanCoord%next |
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END DO |
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|
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! Hprim U: |
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HprimU=0.d0 |
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DO I=1, NCoord |
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DO J=1,NPrim |
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HprimU(:,I) = HprimU(:,I) + Hprim(:,J)*UMat(J,I) |
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END DO |
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END DO |
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|
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! Hess = U^T Hprim U: |
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Hess_local=0.d0 |
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DO I=1, NCoord |
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DO J=1,NPrim |
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! UMat^T is needed below. |
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Hess_local(:,I) = Hess_local(:,I) + UMat(J,:)*HprimU(J,I) |
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END DO |
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END DO |
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|
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!Print *, 'Hprim=' |
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DO I=1,NPrim |
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! WRITE(*,'(10(1X,F6.3))') Hprim(I,:) |
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END DO |
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!Print *, 'UMat=' |
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DO I=1,NPrim |
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! WRITE(*,'(3(1X,F6.3))') UMat(I,1:3) |
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END DO |
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!Print *, 'HprimU=' |
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DO I=1,NPrim |
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! WRITE(*,'(3(1X,F6.3))') HprimU(I,1:3) |
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END DO |
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!Print *, 'Hess_local=' |
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DO I=1,NCoord |
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! WRITE(*,'(3(1X,F6.3))') Hess_local(I,1:3) |
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END DO |
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|
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DEALLOCATE(Hprim,HprimU) |
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|
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IF (HInv) THEN |
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Call GenInv(NCoord,Hess_local,Hess_local_inv,NCoord) |
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Hess_local = Hess_local_inv |
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END IF |
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|
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!Print *, 'Hess_local after inversion=' |
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DO I=1,NCoord |
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! WRITE(*,'(3(1X,F6.3))') Hess_local(I,1:3) |
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END DO |
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|
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IF (Step_method .EQ. "RFO") Then |
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Hess_local=0. |
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DO I=1,NCoord |
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Hess_local(I,I)=0.5d0 |
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END DO |
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END IF |
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|
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CASE ('MIXED','CART','HYBRID')
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DO J=1,NCoord |
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Hess_local(J,J)=1. |
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END DO |
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CASE DEFAULT |
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WRITE (*,*) "Coord=",TRIM(COORD)," not recognized, opt_Geom.f90, L164. Stop" |
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STOP |
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END SELECT |
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|
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! Go to optimization |
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GeomOld=0.d0 ! Internal coordinates |
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GeomCart_old=0.d0 ! Cartesian coordinates |
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|
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Fini=.FALSE. |
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DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
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IOpt=IOpt+1 |
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|
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! Calculate the energy and gradient |
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IF (debug) THEN |
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WRITE(*,*) 'L134, DBG Opt_Geom, COORD=',TRIM(COORD),' IOpt=',IOpt |
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WRITE(*,*) "Energy and Coordinates:" |
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WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
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WRITE(*,*) "Geom Old:" |
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WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,13)) |
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WRITE(*,*) "Grad Old:" |
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WRITE(*,'(F12.6,12(1X,F8.3))') GradOld(1:min(NCoord,13)) |
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END IF |
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|
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!Call EGrad(E,Geom,GradTmp,NCoord) |
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IF (COORD.EQ.'BAKER') THEN |
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! GradTmp is gradient and calculated in Egrad.F, INTENT(OUT). |
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! GeomCart has INTENT(OUT) |
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! GeomRef is modified in Egrag_baker, so we should not use GeomOld variable |
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GeomRef=GeomOld |
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Call EGrad_baker(E,Geom,GradTmp,NCoord,IGeom,IOpt,GeomCart,Flag_Opt_Geom, & |
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GeomRef,GeomCart_old) |
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GeomCart_old=GeomCart |
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ELSE |
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Call EGrad(E,Geom,GradTmp,NCoord,IGeom,IOpt,GeomCart) |
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END IF |
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|
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IF (debug) THEN |
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WRITE(*,*) 'L198, DBG Opt_Geom, COORD=',TRIM(COORD),' IOpt=',IOpt |
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WRITE(*,*) "Energy and Coordinates:" |
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WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
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WRITE(*,*) "Geom Old:" |
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WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,13)) |
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END IF |
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|
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IF (IOpt.GE.2) THEN |
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! We have enough geometries and gradient to update the hessian (or its |
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! inverse) |
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GradTmp2=GradTmp-GradOld |
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GeomTmp2=Geom-GeomOld |
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|
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if (debug) Write(*,*) "Call Hupdate_all, Geom" |
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IF (debug) THEN |
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WRITE(*,*) "dx before calling",SHAPE(GeomTmp2) |
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WRITE(*,'(12(1X,F8.4))') GeomTmp2(1:NCoord) |
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WRITE(*,*) "dgrad before calling",SHAPE(GradTmp2) |
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WRITE(*,'(12(1X,F8.4))') GradTmp2(1:NCoord) |
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END IF |
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Call Hupdate_all(NCoord,GeomTmp2,GradTmp2,Hess_local) |
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END IF ! matches IF (IOpt.GE.2) THEN |
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|
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GradOld=GradTmp |
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GeomOld=Geom |
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|
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! GradTmp becomes Step in Step_RFO_all. |
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SELECT CASE (Step_method) |
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CASE ('RFO')
|
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Call Step_RFO_all(NCoord,GradTmp,IGeom,Geom,GradTmp,Hess_local,ZeroVec) |
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CASE ('GDIIS')
|
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Call Step_DIIS(NewGeom,Geom,NewGradTmp,GradTmp,HP,E,Hess_local,NCoord,FRST) |
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! q_{m+1} = q'_{m+1} - H^{-1}g'_{m+1}
|
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Geom=0.d0 |
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DO I=1, NCoord |
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! If Hinv=.False., then we need to invert Hess_local |
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Geom(:) = Geom(:) + Hess_local(:,I)*NewGradTmp(I) |
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END DO |
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Geom(:) = NewGeom(:) - Geom(:) |
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! GradTmp now becomes "step" below: |
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GradTmp = Geom - GeomOld |
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CASE ('GDIIST')
|
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Call Step_GDIIS_Simple_Err(NewGeom,Geom,NewGradTmp,GradTmp,HP,E,Hess_local,NCoord,FRST) |
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! q_{m+1} = q'_{m+1} - H^{-1}g'_{m+1}
|
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Geom=0.d0 |
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DO I=1, NCoord |
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! If Hinv=.False., then we need to invert Hess_local |
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Geom(:) = Geom(:) + Hess_local(:,I)*NewGradTmp(I) |
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END DO |
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Geom(:) = NewGeom(:) - Geom(:) |
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! GradTmp now becomes "step" below: |
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GradTmp = Geom - GeomOld |
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CASE ('GEDIIS')
|
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Call Step_GEDIIS(NewGeom,Geom,GradTmp,E,Hess_local,NCoord,FRST) |
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! GradTmp is actually "step" below: |
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GradTmp = NewGeom - GeomOld |
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!Call Step_GEDIIS_All(3,1,GradTmp,Geom,GradTmp,E,Hess_local,NCoord,FRST,ZeroVec) |
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CASE DEFAULT |
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WRITE (*,*) "Step_method=",TRIM(Step_method)," not recognized, opt_Geom.f90, L225. Stop" |
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STOP |
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END SELECT |
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|
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Fini=.TRUE. |
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! If (IOpt.LT.5) GradTmp=(IOpt*GradTmp+(5-IOpt)*0.01*Grad(IGeom,:))/5.d0 |
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NormStep=sqrt(DOT_Product(GradTmp,GradTmp)) |
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WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L215, NormStep=', NormStep, 'Step Threshold=', SThresh |
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FactStep=min(1.d0,SMax/NormStep) |
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Fini=(NormStep.LE.SThresh) |
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NormStep=sqrt(DOT_Product(GradOld,GradOld)) ! GradOld is the value of gradients. |
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WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L219, NormStep (Gradient)=', NormStep, 'Gradient Threshold=', GThresh |
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Fini=(Fini.AND.(NormStep.LE.GThresh)) |
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if (debug) WRITE(*,*) "DBG OptGeom FactStep=",FactStep |
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GradTmp=GradTmp*FactStep ! GradTmp is step size here, from Step_RFO_all. |
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|
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Call Check_step(IGeom,Coord,Nat,NCoord,GeomOld,GradTmp) |
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|
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Geom=GeomOld+GradTmp ! GradTmp is step size here, from Step_RFO_all. |
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|
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IF (debug) THEN |
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WRITE(*,*) "L235, DBG OptGeom, IGeom=",IGeom," IOpt=", IOpt |
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SELECT CASE (COORD) |
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CASE ('ZMAT','BAKER')
|
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!WRITE(*,'(12(1X,F8.3))') Geom(1:min(12,NCoord)) |
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CASE('CART','HYBRID')
|
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DO Iat=1,Nat |
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! PFL 30 Apr 2008 -> |
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! Deleted ref to orderinv that is created only for coord in zmat, baker, hybrid. |
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! WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
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WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(iat)), & |
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Geom(3*Iat-2:3*Iat) |
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! <- PFL 30 Apr 2008 |
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END DO |
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CASE('MIXED')
|
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DO Iat=1,NCart |
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WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
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Geom(3*Iat-2:3*Iat) |
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END DO |
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|
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SELECT CASE (NCart) |
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CASE(1) |
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if (NAt.GE.2) THEN |
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WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), & |
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IndZmat(2,2),Geom(4) |
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IBEG=5 |
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END IF |
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IF (NAT.GE.3) THEN |
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WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
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IndZmat(3,2),Geom(5),IndZmat(3,3),Geom(6) |
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IBeg=7 |
| 310 |
END IF |
| 311 |
CASE(2) |
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WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
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IndZmat(3,2),Geom(7),IndZmat(3,3),Geom(8) |
| 314 |
IBeg=9 |
| 315 |
CASE DEFAULT |
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IBeg=3*NCart+1 |
| 317 |
END SELECT |
| 318 |
|
| 319 |
DO Iat=max(4,NCart),Nat |
| 320 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
| 321 |
IndZmat(iat,1),Geom(IBeg),IndZmat(3,2),Geom(IBeg+1), & |
| 322 |
IndZmat(3,3),Geom(IBeg+2)*180./pi |
| 323 |
IBeg=IBeg+3 |
| 324 |
END DO |
| 325 |
|
| 326 |
CASE DEFAULT |
| 327 |
WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in OptGeom. L294." |
| 328 |
STOP |
| 329 |
END SELECT |
| 330 |
END IF ! matches IF (debug) THEN |
| 331 |
|
| 332 |
END DO ! matches DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
| 333 |
|
| 334 |
DEALLOCATE(GradTmp2,GeomTmp2,GradTmp) |
| 335 |
DEALLOCATE(GradOld,GeomOld) |
| 336 |
DEALLOCATE(Hess_local) |
| 337 |
DEALLOCATE(GeomCart_old) |
| 338 |
DEALLOCATE(NewGeom,NewGradTmp) |
| 339 |
DEALLOCATE(Hess_local_inv) |
| 340 |
|
| 341 |
IF (Fini) THEN |
| 342 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," converged in ",Iopt," cycles, Energy =",E |
| 343 |
ELSE |
| 344 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom,"*NOT* converged in ",Iopt," cycles, Last Energy = ",E |
| 345 |
END IF |
| 346 |
|
| 347 |
WRITE(*,*) "Initial Geometry:" |
| 348 |
DO I=1, Nat |
| 349 |
WRITE(*,'(3(1X,F8.4))') XyzGeomI(IGeom,:,I) |
| 350 |
END DO |
| 351 |
WRITE(*,*) "Final Geometry:" |
| 352 |
DO I=1, Nat |
| 353 |
WRITE(*,'(3(1X,F8.4))') GeomCart(I,:) |
| 354 |
!IF (I .GT. 1) Then |
| 355 |
! WRITE(*,'(F6.4)') Sqrt(((GeomCart(I,1)-GeomCart(I-1,1))*(GeomCart(I,1)-GeomCart(I-1,1)))& |
| 356 |
! + ((GeomCart(I,2)-GeomCart(I-1,2))*(GeomCart(I,2)-GeomCart(I-1,2)))& |
| 357 |
! + ((GeomCart(I,3)-GeomCart(I-1,3))*(GeomCart(I,3)-GeomCart(I-1,3)))) |
| 358 |
!END IF |
| 359 |
END DO |
| 360 |
|
| 361 |
IF (COORD .EQ. "BAKER") Then |
| 362 |
I=0 ! index for the NPrim (NPrim is the number of primitive coordinates). |
| 363 |
ScanCoord=>Coordinate |
| 364 |
DO WHILE (Associated(ScanCoord%next)) |
| 365 |
I=I+1 |
| 366 |
SELECT CASE (ScanCoord%Type) |
| 367 |
CASE ('BOND')
|
| 368 |
WRITE(*,'(1X,I3,":",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1,ScanCoord%At2,Xprimitive_t(I) |
| 369 |
CASE ('ANGLE')
|
| 370 |
WRITE(*,'(1X,I3,":",I5," - ",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1, & |
| 371 |
ScanCoord%At2, ScanCoord%At3,Xprimitive_t(I)*180./Pi |
| 372 |
CASE ('DIHEDRAL')
|
| 373 |
WRITE(*,'(1X,I3,":",I5," - ",I5," - ",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1,& |
| 374 |
ScanCoord%At2, ScanCoord%At3,ScanCoord%At4,Xprimitive_t(I)*180./Pi |
| 375 |
END SELECT |
| 376 |
ScanCoord => ScanCoord%next |
| 377 |
END DO ! matches DO WHILE (Associated(ScanCoord%next)) |
| 378 |
END IF |
| 379 |
|
| 380 |
DEALLOCATE(GeomCart) |
| 381 |
if (debug) WRITE(*,*) "================== Geom Optimization Over=================" |
| 382 |
END SUBROUTINE Opt_geom |