Révision 8 src/Opt_Geom.f90
| Opt_Geom.f90 (revision 8) | ||
|---|---|---|
| 3 | 3 |
!so It has been designed to be almost independent of the rest of the code. |
| 4 | 4 |
! It is now an (almost) officiel option. |
| 5 | 5 |
|
| 6 |
SUBROUTINE Opt_geom(IGeom,Nat,NCoord,Coord,Geom,E,Flag_Opt_Geom,Step_method)
|
|
| 6 |
SUBROUTINE Opt_geom(IGeom,Nat,NCoord,Coord,Geom,E,Flag_Opt_Geom,Step_method) |
|
| 7 | 7 |
|
| 8 | 8 |
use VarTypes |
| 9 | 9 |
use Path_module, only : maxcyc,sthresh,gthresh,Hinv,Smax,Nom,Atome,OrderInv,indzmat,& |
| 10 |
XyzGeomF,IntCoordF,UMat,ScanCoord,Coordinate,NPrim,&
|
|
| 11 |
BTransInv,BTransInv_local,XyzGeomI,Xprimitive_t,ScanCoord,&
|
|
| 12 |
Coordinate,Pi,UMat_local,NCart, DynMaxStep,FPrintGeom,GeomFile, AtName,Renum,Order
|
|
| 13 |
use Io_module, only : IoGeom
|
|
| 10 |
XyzGeomF,IntCoordF,UMat,ScanCoord,Coordinate,NPrim,& |
|
| 11 |
BTransInv,BTransInv_local,XyzGeomI,Xprimitive_t,ScanCoord,& |
|
| 12 |
Coordinate,Pi,UMat_local,NCart, DynMaxStep,FPrintGeom,GeomFile, AtName,Renum,Order, &
|
|
| 13 |
FormAna,NbVar, PrintGeomFactor,AnaGeom
|
|
| 14 | 14 |
|
| 15 |
use Io_module |
|
| 16 |
|
|
| 15 | 17 |
IMPLICIT NONE |
| 16 | 18 |
|
| 17 | 19 |
INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IGeom |
| ... | ... | |
| 30 | 32 |
|
| 31 | 33 |
subroutine Egrad(E,Geom,Grad,NCoord,IGeom,IOpt,GeomCart,FOptGeom,GeomOld,GeomCart_old) |
| 32 | 34 |
|
| 33 |
! This routines calculates the energy E and the gradient Grad of |
|
| 34 |
! a molecule with Geometry Geom (may be in internal coordinates), |
|
| 35 |
! using for now, either Gaussian or Ext, more general later. |
|
| 35 |
! This routines calculates the energy E and the gradient Grad of
|
|
| 36 |
! a molecule with Geometry Geom (may be in internal coordinates),
|
|
| 37 |
! using for now, either Gaussian or Ext, more general later.
|
|
| 36 | 38 |
|
| 37 |
use Path_module, only : Nat,AtName,Coord,dzdc,indzmat,Nom,Atome,massat,unit, & |
|
| 38 |
prog,NCart,XyzGeomF,IntCoordF,BTransInv, XyzGeomI, & |
|
| 39 |
GeomOld_all,BTransInvF,BTransInv_local,UMatF,UMat_local & |
|
| 40 |
, BprimT,a0,ScanCoord, Coordinate,NPrim,BMat_BakerT,BBT,BBT_inv & |
|
| 41 |
, Order,OrderInv, XPrimitiveF |
|
| 39 |
use Path_module, only : Nat,AtName,Coord,dzdc,indzmat,Nom,Atome,massat,unit, &
|
|
| 40 |
prog,NCart,XyzGeomF,IntCoordF,BTransInv, XyzGeomI, &
|
|
| 41 |
GeomOld_all,BTransInvF,BTransInv_local,UMatF,UMat_local &
|
|
| 42 |
, BprimT,a0,ScanCoord, Coordinate,NPrim,BMat_BakerT,BBT,BBT_inv &
|
|
| 43 |
, Order,OrderInv, XPrimitiveF
|
|
| 42 | 44 |
|
| 43 |
! IntCoordF(NGeomF,NCoord),GeomOld_all(NGeomF,NCoord) |
|
| 44 |
! allocated in Path.f90 |
|
| 45 |
! IntCoordF(NGeomF,NCoord),GeomOld_all(NGeomF,NCoord)
|
|
| 46 |
! allocated in Path.f90
|
|
| 45 | 47 |
|
| 46 |
use Io_module |
|
| 48 |
use Io_module
|
|
| 47 | 49 |
|
| 48 |
! Energy (calculated if F300K=.F., else estimated) |
|
| 49 |
REAL(KREAL), INTENT (OUT) :: E |
|
| 50 |
! NCoord: Number of the degrees of freedom |
|
| 51 |
! IGeom: index of the geometry. |
|
| 52 |
INTEGER(KINT), INTENT (IN) :: NCoord, IGeom, IOpt |
|
| 53 |
! Geometry at which gradient is calculated (cf Factual also): |
|
| 54 |
REAL(KREAL), INTENT (INOUT) :: Geom(NCoord) |
|
| 55 |
! Gradient calculated at Geom geometry: |
|
| 56 |
REAL(KREAL), INTENT (OUT) :: Grad(NCoord) |
|
| 57 |
! Cartesian geometry corresponding to (Internal Geometry) Geom: |
|
| 58 |
REAL(KREAL), INTENT (OUT) :: GeomCart(Nat,3) |
|
| 50 |
! Energy (calculated if F300K=.F., else estimated)
|
|
| 51 |
REAL(KREAL), INTENT (OUT) :: E
|
|
| 52 |
! NCoord: Number of the degrees of freedom
|
|
| 53 |
! IGeom: index of the geometry.
|
|
| 54 |
INTEGER(KINT), INTENT (IN) :: NCoord, IGeom, IOpt
|
|
| 55 |
! Geometry at which gradient is calculated (cf Factual also):
|
|
| 56 |
REAL(KREAL), INTENT (INOUT) :: Geom(NCoord)
|
|
| 57 |
! Gradient calculated at Geom geometry:
|
|
| 58 |
REAL(KREAL), INTENT (OUT) :: Grad(NCoord)
|
|
| 59 |
! Cartesian geometry corresponding to (Internal Geometry) Geom:
|
|
| 60 |
REAL(KREAL), INTENT (OUT) :: GeomCart(Nat,3)
|
|
| 59 | 61 |
!!! Optional, just for geometry optimization with Baker coordinates |
| 60 |
REAL(KREAL), INTENT (IN), OPTIONAL :: GeomCart_old(Nat,3) |
|
| 61 |
REAL(KREAL), INTENT (INOUT), OPTIONAL :: GeomOld(NCoord) |
|
| 62 |
! FOptGeom is a flag indicating if we are doing a geom optimization |
|
| 63 |
! it can be omitted so that we use a local flag: Flag_Opt_Geom |
|
| 64 |
LOGICAL,INTENT (IN), OPTIONAL :: FOptGeom |
|
| 65 |
! if FOptGeom is given Flag_Opt_Geom=FOptGeom, else Flag_Opt_Geom=F |
|
| 66 |
LOGICAL :: Flag_Opt_Geom |
|
| 62 |
REAL(KREAL), INTENT (IN), OPTIONAL :: GeomCart_old(Nat,3)
|
|
| 63 |
REAL(KREAL), INTENT (INOUT), OPTIONAL :: GeomOld(NCoord)
|
|
| 64 |
! FOptGeom is a flag indicating if we are doing a geom optimization
|
|
| 65 |
! it can be omitted so that we use a local flag: Flag_Opt_Geom
|
|
| 66 |
LOGICAL,INTENT (IN), OPTIONAL :: FOptGeom
|
|
| 67 |
! if FOptGeom is given Flag_Opt_Geom=FOptGeom, else Flag_Opt_Geom=F
|
|
| 68 |
LOGICAL :: Flag_Opt_Geom
|
|
| 67 | 69 |
|
| 68 |
END subroutine Egrad |
|
| 70 |
END subroutine Egrad
|
|
| 69 | 71 |
|
| 70 | 72 |
END INTERFACE |
| 71 | 73 |
|
| ... | ... | |
| 74 | 76 |
LOGICAL :: Fini |
| 75 | 77 |
LOGICAL, SAVE :: FRST=.TRUE. |
| 76 | 78 |
|
| 77 |
! Variables |
|
| 79 |
! Variables
|
|
| 78 | 80 |
INTEGER(KINT) :: IOpt, I,J,Iat, IBEG |
| 79 | 81 |
REAL(KREAL), ALLOCATABLE :: GradTmp(:),ZeroVec(:) ! 3*Nat or 3*Nat-6 |
| 80 | 82 |
REAL(KREAL), ALLOCATABLE :: GeomOld(:),GradOld(:) ! (3*Nat or 3*Nat-6) |
| ... | ... | |
| 89 | 91 |
REAL(KREAL), ALLOCATABLE :: NewGradTmp(:) |
| 90 | 92 |
REAL(KREAL), ALLOCATABLE :: Hess_local_inv(:,:) ! used in diis |
| 91 | 93 |
REAL(KREAL) :: NormStep, FactStep, HP, MaxStep |
| 92 |
REAL(KREAL) :: Eold |
|
| 94 |
REAL(KREAL) :: Eold, Eini |
|
| 95 |
! Values contains the values for the geometry analizes |
|
| 96 |
REAL(KREAL), ALLOCATABLE :: Values(:) ! NbVar |
|
| 93 | 97 |
|
| 94 | 98 |
debug=valid('OptGeom')
|
| 95 | 99 |
|
| 96 |
E=0. |
|
| 97 |
Eold=0. |
|
| 98 |
MaxStep=SMax |
|
| 100 |
E=0. |
|
| 101 |
Eold=0. |
|
| 102 |
Eini=0. |
|
| 103 |
MaxStep=SMax |
|
| 99 | 104 |
|
| 100 |
if (debug) Call Header("Entering Geom Optimization")
|
|
| 105 |
if (debug) Call Header("Entering Geom Optimization")
|
|
| 101 | 106 |
|
| 102 |
ALLOCATE(GradTmp2(NCoord),GeomTmp2(NCoord),GradTmp(NCoord)) |
|
| 103 |
ALLOCATE(GradOld(NCoord),GeomOld(NCoord),ZeroVec(NCoord)) |
|
| 104 |
ALLOCATE(GeomRef(NCoord)) |
|
| 105 |
ALLOCATE(Hess_local(NCoord,NCoord)) |
|
| 106 |
ALLOCATE(GeomCart(Nat,3),GeomCart_old(Nat,3)) |
|
| 107 |
ALLOCATE(NewGeom(NCoord)) |
|
| 108 |
ALLOCATE(NewGradTmp(NCoord)) |
|
| 109 |
ALLOCATE(Hess_local_inv(NCoord,NCoord)) |
|
| 110 |
|
|
| 111 |
IOpt=0 |
|
| 112 |
ZeroVec=0.d0 |
|
| 113 |
|
|
| 114 |
! Initialize the Hessian |
|
| 115 |
Hess_local=0. |
|
| 107 |
ALLOCATE(GradTmp2(NCoord),GeomTmp2(NCoord),GradTmp(NCoord)) |
|
| 108 |
ALLOCATE(GradOld(NCoord),GeomOld(NCoord),ZeroVec(NCoord)) |
|
| 109 |
ALLOCATE(GeomRef(NCoord)) |
|
| 110 |
ALLOCATE(Hess_local(NCoord,NCoord)) |
|
| 111 |
ALLOCATE(GeomCart(Nat,3),GeomCart_old(Nat,3)) |
|
| 112 |
ALLOCATE(NewGeom(NCoord)) |
|
| 113 |
ALLOCATE(NewGradTmp(NCoord)) |
|
| 114 |
ALLOCATE(Hess_local_inv(NCoord,NCoord)) |
|
| 116 | 115 |
|
| 117 |
SELECT CASE (COORD) |
|
| 118 |
CASE ('ZMAT')
|
|
| 119 |
! We use the fact that we know that approximate good hessian values |
|
| 120 |
! are 0.5 for bonds, 0.1 for valence angle and 0.02 for dihedral angles |
|
| 121 |
Hess_local(1,1)=0.5d0 |
|
| 122 |
Hess_local(2,2)=0.5d0 |
|
| 123 |
Hess_local(3,3)=0.1d0 |
|
| 124 |
DO J=1,Nat-3 |
|
| 125 |
Hess_local(3*J+1,3*J+1)=0.5d0 |
|
| 126 |
Hess_local(3*J+2,3*J+2)=0.1d0 |
|
| 127 |
Hess_local(3*J+3,3*J+3)=0.02d0 |
|
| 116 |
if (NbVar>0) THEN |
|
| 117 |
ALLOCATE(Values(NbVar)) |
|
| 118 |
END IF |
|
| 119 |
FormAna(5:8)=" I5 " |
|
| 120 |
IOpt=0 |
|
| 121 |
ZeroVec=0.d0 |
|
| 122 |
|
|
| 123 |
! Initialize the Hessian |
|
| 124 |
Hess_local=0. |
|
| 125 |
|
|
| 126 |
SELECT CASE (COORD) |
|
| 127 |
CASE ('ZMAT')
|
|
| 128 |
! We use the fact that we know that approximate good hessian values |
|
| 129 |
! are 0.5 for bonds, 0.1 for valence angle and 0.02 for dihedral angles |
|
| 130 |
Hess_local(1,1)=0.5d0 |
|
| 131 |
Hess_local(2,2)=0.5d0 |
|
| 132 |
Hess_local(3,3)=0.1d0 |
|
| 133 |
DO J=1,Nat-3 |
|
| 134 |
Hess_local(3*J+1,3*J+1)=0.5d0 |
|
| 135 |
Hess_local(3*J+2,3*J+2)=0.1d0 |
|
| 136 |
Hess_local(3*J+3,3*J+3)=0.02d0 |
|
| 137 |
END DO |
|
| 138 |
IF (HInv) THEN |
|
| 139 |
DO I=1,NCoord |
|
| 140 |
Hess_local(I,I)=1.d0/Hess_local(I,I) |
|
| 128 | 141 |
END DO |
| 129 |
IF (HInv) THEN |
|
| 130 |
DO I=1,NCoord |
|
| 131 |
Hess_local(I,I)=1.d0/Hess_local(I,I) |
|
| 132 |
END DO |
|
| 133 |
END IF |
|
| 142 |
END IF |
|
| 134 | 143 |
|
| 135 |
IF (Step_method .EQ. "RFO") Then
|
|
| 136 |
Hess_local=0.
|
|
| 137 |
DO I=1,NCoord
|
|
| 138 |
Hess_local(I,I)=0.5d0
|
|
| 139 |
END DO
|
|
| 140 |
END IF
|
|
| 144 |
IF (Step_method .EQ. "RFO") Then |
|
| 145 |
Hess_local=0. |
|
| 146 |
DO I=1,NCoord |
|
| 147 |
Hess_local(I,I)=0.5d0 |
|
| 148 |
END DO |
|
| 149 |
END IF |
|
| 141 | 150 |
|
| 142 |
CASE ('BAKER')
|
|
| 143 |
! UMat(NPrim,3*Nat-6) |
|
| 144 |
BTransInv_local = BTransInv |
|
| 145 |
UMat_local = UMat |
|
| 146 |
ALLOCATE(Hprim(NPrim,NPrim),HprimU(NPrim,NCoord)) |
|
| 147 |
Hprim=0.d0 |
|
| 148 |
ScanCoord=>Coordinate |
|
| 149 |
I=0 |
|
| 150 |
DO WHILE (Associated(ScanCoord%next)) |
|
| 151 |
I=I+1 |
|
| 152 |
SELECT CASE (ScanCoord%Type) |
|
| 153 |
CASE ('BOND')
|
|
| 154 |
Hprim(I,I) = 0.5d0 |
|
| 155 |
CASE ('ANGLE')
|
|
| 156 |
Hprim(I,I) = 0.2d0 |
|
| 157 |
CASE ('DIHEDRAL')
|
|
| 158 |
Hprim(I,I) = 0.1d0 |
|
| 159 |
END SELECT |
|
| 160 |
ScanCoord => ScanCoord%next |
|
| 161 |
END DO |
|
| 162 |
|
|
| 163 |
! Hprim U: |
|
| 164 |
HprimU=0.d0 |
|
| 165 |
DO I=1, NCoord |
|
| 166 |
DO J=1,NPrim |
|
| 167 |
HprimU(:,I) = HprimU(:,I) + Hprim(:,J)*UMat(J,I) |
|
| 168 |
END DO |
|
| 169 |
END DO |
|
| 151 |
CASE ('BAKER')
|
|
| 152 |
! UMat(NPrim,3*Nat-6) |
|
| 153 |
BTransInv_local = BTransInv |
|
| 154 |
UMat_local = UMat |
|
| 155 |
ALLOCATE(Hprim(NPrim,NPrim),HprimU(NPrim,NCoord)) |
|
| 156 |
Hprim=0.d0 |
|
| 157 |
ScanCoord=>Coordinate |
|
| 158 |
I=0 |
|
| 159 |
DO WHILE (Associated(ScanCoord%next)) |
|
| 160 |
I=I+1 |
|
| 161 |
SELECT CASE (ScanCoord%Type) |
|
| 162 |
CASE ('BOND')
|
|
| 163 |
Hprim(I,I) = 0.5d0 |
|
| 164 |
CASE ('ANGLE')
|
|
| 165 |
Hprim(I,I) = 0.2d0 |
|
| 166 |
CASE ('DIHEDRAL')
|
|
| 167 |
Hprim(I,I) = 0.1d0 |
|
| 168 |
END SELECT |
|
| 169 |
ScanCoord => ScanCoord%next |
|
| 170 |
END DO |
|
| 170 | 171 |
|
| 171 |
! Hess = U^T Hprim U: |
|
| 172 |
Hess_local=0.d0 |
|
| 173 |
DO I=1, NCoord |
|
| 174 |
DO J=1,NPrim |
|
| 175 |
! UMat^T is needed below. |
|
| 176 |
Hess_local(:,I) = Hess_local(:,I) + UMat(J,:)*HprimU(J,I) |
|
| 177 |
END DO |
|
| 178 |
END DO |
|
| 179 |
|
|
| 180 |
!Print *, 'Hprim=' |
|
| 181 |
DO I=1,NPrim |
|
| 182 |
! WRITE(*,'(10(1X,F6.3))') Hprim(I,:) |
|
| 183 |
END DO |
|
| 184 |
!Print *, 'UMat=' |
|
| 185 |
DO I=1,NPrim |
|
| 186 |
! WRITE(*,'(3(1X,F6.3))') UMat(I,1:3) |
|
| 187 |
END DO |
|
| 188 |
!Print *, 'HprimU=' |
|
| 189 |
DO I=1,NPrim |
|
| 190 |
! WRITE(*,'(3(1X,F6.3))') HprimU(I,1:3) |
|
| 191 |
END DO |
|
| 192 |
!Print *, 'Hess_local=' |
|
| 193 |
DO I=1,NCoord |
|
| 194 |
! WRITE(*,'(3(1X,F6.3))') Hess_local(I,1:3) |
|
| 195 |
END DO |
|
| 196 |
|
|
| 197 |
DEALLOCATE(Hprim,HprimU) |
|
| 198 |
|
|
| 199 |
IF (HInv) THEN |
|
| 200 |
Call GenInv(NCoord,Hess_local,Hess_local_inv,NCoord) |
|
| 201 |
Hess_local = Hess_local_inv |
|
| 202 |
END IF |
|
| 203 |
|
|
| 204 |
!Print *, 'Hess_local after inversion=' |
|
| 205 |
DO I=1,NCoord |
|
| 206 |
! WRITE(*,'(3(1X,F6.3))') Hess_local(I,1:3) |
|
| 207 |
END DO |
|
| 208 |
|
|
| 209 |
IF (Step_method .EQ. "RFO") Then |
|
| 210 |
Hess_local=0. |
|
| 211 |
DO I=1,NCoord |
|
| 212 |
Hess_local(I,I)=0.5d0 |
|
| 213 |
END DO |
|
| 214 |
END IF |
|
| 215 |
|
|
| 216 |
CASE ('MIXED','CART','HYBRID')
|
|
| 217 |
DO J=1,NCoord |
|
| 218 |
Hess_local(J,J)=1. |
|
| 172 |
! Hprim U: |
|
| 173 |
HprimU=0.d0 |
|
| 174 |
DO I=1, NCoord |
|
| 175 |
DO J=1,NPrim |
|
| 176 |
HprimU(:,I) = HprimU(:,I) + Hprim(:,J)*UMat(J,I) |
|
| 219 | 177 |
END DO |
| 220 |
CASE DEFAULT |
|
| 221 |
WRITE (*,*) "Coord=",TRIM(COORD)," not recognized, opt_Geom.f90, L164. Stop" |
|
| 222 |
STOP |
|
| 223 |
END SELECT |
|
| 178 |
END DO |
|
| 224 | 179 |
|
| 225 |
! Go to optimization |
|
| 226 |
GeomOld=0.d0 ! Internal coordinates |
|
| 227 |
GeomCart_old=0.d0 ! Cartesian coordinates |
|
| 180 |
! Hess = U^T Hprim U: |
|
| 181 |
Hess_local=0.d0 |
|
| 182 |
DO I=1, NCoord |
|
| 183 |
DO J=1,NPrim |
|
| 184 |
! UMat^T is needed below. |
|
| 185 |
Hess_local(:,I) = Hess_local(:,I) + UMat(J,:)*HprimU(J,I) |
|
| 186 |
END DO |
|
| 187 |
END DO |
|
| 228 | 188 |
|
| 229 |
IF (FPrintGeom) THEN |
|
| 230 |
OPEN(IOGeom,File=GeomFile) |
|
| 189 |
!Print *, 'Hprim=' |
|
| 190 |
DO I=1,NPrim |
|
| 191 |
! WRITE(*,'(10(1X,F6.3))') Hprim(I,:) |
|
| 192 |
END DO |
|
| 193 |
!Print *, 'UMat=' |
|
| 194 |
DO I=1,NPrim |
|
| 195 |
! WRITE(*,'(3(1X,F6.3))') UMat(I,1:3) |
|
| 196 |
END DO |
|
| 197 |
!Print *, 'HprimU=' |
|
| 198 |
DO I=1,NPrim |
|
| 199 |
! WRITE(*,'(3(1X,F6.3))') HprimU(I,1:3) |
|
| 200 |
END DO |
|
| 201 |
!Print *, 'Hess_local=' |
|
| 202 |
DO I=1,NCoord |
|
| 203 |
! WRITE(*,'(3(1X,F6.3))') Hess_local(I,1:3) |
|
| 204 |
END DO |
|
| 205 |
|
|
| 206 |
DEALLOCATE(Hprim,HprimU) |
|
| 207 |
|
|
| 208 |
IF (HInv) THEN |
|
| 209 |
Call GenInv(NCoord,Hess_local,Hess_local_inv,NCoord) |
|
| 210 |
Hess_local = Hess_local_inv |
|
| 231 | 211 |
END IF |
| 232 | 212 |
|
| 233 |
Fini=.FALSE. |
|
| 234 |
DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
|
| 235 |
IOpt=IOpt+1 |
|
| 213 |
!Print *, 'Hess_local after inversion=' |
|
| 214 |
DO I=1,NCoord |
|
| 215 |
! WRITE(*,'(3(1X,F6.3))') Hess_local(I,1:3) |
|
| 216 |
END DO |
|
| 236 | 217 |
|
| 237 |
! Calculate the energy and gradient |
|
| 238 |
IF (debug) THEN |
|
| 239 |
WRITE(*,*) 'L134, DBG Opt_Geom, COORD=',TRIM(COORD),' IOpt=',IOpt |
|
| 240 |
WRITE(*,*) "Energy and Coordinates:" |
|
| 241 |
WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
|
| 242 |
WRITE(*,*) "Geom Old:" |
|
| 243 |
WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,13)) |
|
| 244 |
WRITE(*,*) "Grad Old:" |
|
| 245 |
WRITE(*,'(F12.6,12(1X,F8.3))') GradOld(1:min(NCoord,13)) |
|
| 246 |
END IF |
|
| 218 |
IF (Step_method .EQ. "RFO") Then |
|
| 219 |
Hess_local=0. |
|
| 220 |
DO I=1,NCoord |
|
| 221 |
Hess_local(I,I)=0.5d0 |
|
| 222 |
END DO |
|
| 223 |
END IF |
|
| 247 | 224 |
|
| 248 |
!Call EGrad(E,Geom,GradTmp,NCoord) |
|
| 249 |
IF (COORD.EQ.'BAKER') THEN |
|
| 250 |
! GradTmp is gradient and calculated in Egrad.F, INTENT(OUT). |
|
| 251 |
! GeomCart has INTENT(OUT) |
|
| 252 |
! GeomRef is modified in Egrag_baker, so we should not use GeomOld variable |
|
| 253 |
GeomRef=GeomOld |
|
| 254 |
Call EGrad(E,Geom,GradTmp,NCoord,IGeom,IOpt,GeomCart,Flag_Opt_Geom, & |
|
| 255 |
GeomRef,GeomCart_old) |
|
| 256 |
GeomCart_old=GeomCart |
|
| 225 |
CASE ('MIXED','CART','HYBRID')
|
|
| 226 |
DO J=1,NCoord |
|
| 227 |
Hess_local(J,J)=1. |
|
| 228 |
END DO |
|
| 229 |
CASE DEFAULT |
|
| 230 |
WRITE (*,*) "Coord=",TRIM(COORD)," not recognized, opt_Geom.f90, L164. Stop" |
|
| 231 |
STOP |
|
| 232 |
END SELECT |
|
| 233 |
|
|
| 234 |
! Go to optimization |
|
| 235 |
GeomOld=0.d0 ! Internal coordinates |
|
| 236 |
GeomCart_old=0.d0 ! Cartesian coordinates |
|
| 237 |
|
|
| 238 |
IF (FPrintGeom) THEN |
|
| 239 |
OPEN(IOGeom,File=GeomFile) |
|
| 240 |
END IF |
|
| 241 |
|
|
| 242 |
Fini=.FALSE. |
|
| 243 |
DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
|
| 244 |
IOpt=IOpt+1 |
|
| 245 |
|
|
| 246 |
! Calculate the energy and gradient |
|
| 247 |
IF (debug) THEN |
|
| 248 |
WRITE(*,*) 'L134, DBG Opt_Geom, COORD=',TRIM(COORD),' IOpt=',IOpt |
|
| 249 |
WRITE(*,*) "Energy and Coordinates:" |
|
| 250 |
WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
|
| 251 |
WRITE(*,*) "Geom Old:" |
|
| 252 |
WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,13)) |
|
| 253 |
WRITE(*,*) "Grad Old:" |
|
| 254 |
WRITE(*,'(F12.6,12(1X,F8.3))') GradOld(1:min(NCoord,13)) |
|
| 255 |
END IF |
|
| 256 |
|
|
| 257 |
!Call EGrad(E,Geom,GradTmp,NCoord) |
|
| 258 |
IF (COORD.EQ.'BAKER') THEN |
|
| 259 |
! GradTmp is gradient and calculated in Egrad.F, INTENT(OUT). |
|
| 260 |
! GeomCart has INTENT(OUT) |
|
| 261 |
! GeomRef is modified in Egrag_baker, so we should not use GeomOld variable |
|
| 262 |
GeomRef=GeomOld |
|
| 263 |
Call EGrad(E,Geom,GradTmp,NCoord,IGeom,IOpt,GeomCart,Flag_Opt_Geom, & |
|
| 264 |
GeomRef,GeomCart_old) |
|
| 265 |
GeomCart_old=GeomCart |
|
| 266 |
ELSE |
|
| 267 |
Call EGrad(E,Geom,GradTmp,NCoord,IGeom,IOpt,GeomCart) |
|
| 268 |
END IF |
|
| 269 |
|
|
| 270 |
If (Iopt==1) EIni=E |
|
| 271 |
|
|
| 272 |
IF (debug) THEN |
|
| 273 |
WRITE(*,*) 'L198, DBG Opt_Geom, COORD=',TRIM(COORD),' IOpt=',IOpt |
|
| 274 |
WRITE(*,*) "Energy and Coordinates:" |
|
| 275 |
WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
|
| 276 |
WRITE(*,*) "Geom Old:" |
|
| 277 |
WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,12)) |
|
| 278 |
WRITE(*,*) "Grad:" |
|
| 279 |
WRITE(*,'(F12.6,12(1X,F8.3))') GradTmp(1:min(NCoord,12)) |
|
| 280 |
END IF |
|
| 281 |
|
|
| 282 |
IF (FPrintGeom) THEN |
|
| 283 |
WRITE(IoGeom,*) Nat |
|
| 284 |
WRITE(IoGeom,"(' Geom. ',I5,' Energy= ',F15.6)") IOpt, E
|
|
| 285 |
|
|
| 286 |
DO I=1,Nat |
|
| 287 |
If (renum) THEN |
|
| 288 |
Iat=Order(I) |
|
| 289 |
WRITE(IoGeom,'(1X,A10,3(1X,F15.8),5X,3(1X,F15.8))') Trim(AtName(I)),GeomCart(Iat,:),GradTmp(3*Iat-2:3*Iat) |
|
| 290 |
ELSE |
|
| 291 |
Iat=OrderInv(I) |
|
| 292 |
WRITE(IoGeom,'(1X,A10,3(1X,F15.8),5X,3(1X,F15.8))') Trim(AtName(Iat)),GeomCart(I,:),GradTmp(3*I-2:3*I) |
|
| 293 |
END IF |
|
| 294 |
END DO |
|
| 295 |
END IF |
|
| 296 |
|
|
| 297 |
! do we have to analyze geometries ? |
|
| 298 |
If (AnaGeom) THEN |
|
| 299 |
If (NbVar>0) THEN |
|
| 300 |
Call AnalyzeGeom(GeomCart,Values) |
|
| 301 |
WRITE(IoDat,FormAna) Iopt,Values*PrintGeomFactor,(E-Eini)*ConvE,E |
|
| 302 |
if (debug) WRITE(*,FormAna) Iopt,Values*PrintGeomFactor,(E-Eini)*ConvE,E |
|
| 257 | 303 |
ELSE |
| 258 |
Call EGrad(E,Geom,GradTmp,NCoord,IGeom,IOpt,GeomCart) |
|
| 304 |
WRITE(IoDat,FormAna) Iopt,(E-Eini)*ConvE,E |
|
| 305 |
if (debug) WRITE(*,FormAna) Iopt,(E-Eini)*ConvE,E |
|
| 259 | 306 |
END IF |
| 260 |
|
|
| 261 |
IF (debug) THEN |
|
| 262 |
WRITE(*,*) 'L198, DBG Opt_Geom, COORD=',TRIM(COORD),' IOpt=',IOpt |
|
| 263 |
WRITE(*,*) "Energy and Coordinates:" |
|
| 264 |
WRITE(*,'(F12.6,12(1X,F8.3))') E,Geom(1:min(NCoord,12)) |
|
| 265 |
WRITE(*,*) "Geom Old:" |
|
| 266 |
WRITE(*,'(F12.6,12(1X,F8.3))') GEomOld(1:min(NCoord,12)) |
|
| 267 |
WRITE(*,*) "Grad:" |
|
| 268 |
WRITE(*,'(F12.6,12(1X,F8.3))') GradTmp(1:min(NCoord,12)) |
|
| 269 |
END IF |
|
| 307 |
END IF |
|
| 270 | 308 |
|
| 271 |
IF (FPrintGeom) THEN |
|
| 272 |
WRITE(IoGeom,*) Nat |
|
| 273 |
WRITE(IoGeom,"(' Geom. ',I5,' Energy= ',F15.6)") IOpt, E
|
|
| 274 | 309 |
|
| 275 |
DO I=1,Nat |
|
| 276 |
If (renum) THEN |
|
| 277 |
Iat=Order(I) |
|
| 278 |
WRITE(IoGeom,'(1X,A10,3(1X,F15.8),5X,3(1X,F15.8))') Trim(AtName(I)),GeomCart(Iat,:),GradTmp(3*Iat-2:3*Iat) |
|
| 279 |
ELSE |
|
| 280 |
Iat=OrderInv(I) |
|
| 281 |
WRITE(IoGeom,'(1X,A10,3(1X,F15.8),5X,3(1X,F15.8))') Trim(AtName(Iat)),GeomCart(I,:),GradTmp(3*I-2:3*I) |
|
| 282 |
END IF |
|
| 283 |
END DO |
|
| 284 |
END IF |
|
| 285 |
|
|
| 286 |
IF (IOpt.GE.2) THEN |
|
| 310 |
IF (IOpt.GE.2) THEN |
|
| 287 | 311 |
! We have enough geometries and gradient to update the hessian (or its |
| 288 | 312 |
! inverse) |
| 289 | 313 |
GradTmp2=GradTmp-GradOld |
| ... | ... | |
| 291 | 315 |
|
| 292 | 316 |
if (debug) Write(*,*) "Call Hupdate_all, Geom" |
| 293 | 317 |
IF (debug) THEN |
| 294 |
WRITE(*,*) "dx before calling",SHAPE(GeomTmp2) |
|
| 295 |
WRITE(*,'(12(1X,F8.4))') GeomTmp2(1:NCoord) |
|
| 296 |
WRITE(*,*) "dgrad before calling",SHAPE(GradTmp2) |
|
| 297 |
WRITE(*,'(12(1X,F8.4))') GradTmp2(1:NCoord) |
|
| 298 |
END IF |
|
| 299 |
Call Hupdate_all(NCoord,GeomTmp2,GradTmp2,Hess_local) |
|
| 300 |
END IF ! matches IF (IOpt.GE.2) THEN |
|
| 301 |
|
|
| 302 |
GradOld=GradTmp |
|
| 303 |
GeomOld=Geom |
|
| 318 |
WRITE(*,*) "dx before calling",SHAPE(GeomTmp2) |
|
| 319 |
WRITE(*,'(12(1X,F8.4))') GeomTmp2(1:NCoord) |
|
| 320 |
WRITE(*,*) "dgrad before calling",SHAPE(GradTmp2) |
|
| 321 |
WRITE(*,'(12(1X,F8.4))') GradTmp2(1:NCoord) |
|
| 322 |
END IF |
|
| 323 |
Call Hupdate_all(NCoord,GeomTmp2,GradTmp2,Hess_local) |
|
| 324 |
END IF ! matches IF (IOpt.GE.2) THEN |
|
| 304 | 325 |
|
| 305 |
! GradTmp becomes Step in Step_RFO_all. |
|
| 306 |
SELECT CASE (Step_method) |
|
| 307 |
CASE ('RFO')
|
|
| 308 |
Call Step_RFO_all(NCoord,GradTmp,IGeom,Geom,GradTmp,Hess_local,ZeroVec) |
|
| 309 |
CASE ('GDIIS')
|
|
| 310 |
Call Step_DIIS(NewGeom,Geom,NewGradTmp,GradTmp,HP,E,Hess_local,NCoord,FRST) |
|
| 311 |
! q_{m+1} = q'_{m+1} - H^{-1}g'_{m+1}
|
|
| 312 |
Geom=0.d0 |
|
| 313 |
DO I=1, NCoord |
|
| 314 |
! If Hinv=.False., then we need to invert Hess_local |
|
| 315 |
Geom(:) = Geom(:) + Hess_local(:,I)*NewGradTmp(I) |
|
| 316 |
END DO |
|
| 317 |
Geom(:) = NewGeom(:) - Geom(:) |
|
| 318 |
! GradTmp now becomes "step" below: |
|
| 319 |
GradTmp = Geom - GeomOld |
|
| 320 |
CASE ('GDIIST')
|
|
| 321 |
Call Step_GDIIS_Simple_Err(NewGeom,Geom,NewGradTmp,GradTmp,HP,E,NCoord,FRST) |
|
| 322 |
! q_{m+1} = q'_{m+1} - H^{-1}g'_{m+1}
|
|
| 323 |
Geom=0.d0 |
|
| 324 |
DO I=1, NCoord |
|
| 325 |
! If Hinv=.False., then we need to invert Hess_local |
|
| 326 |
Geom(:) = Geom(:) + Hess_local(:,I)*NewGradTmp(I) |
|
| 327 |
END DO |
|
| 328 |
Geom(:) = NewGeom(:) - Geom(:) |
|
| 329 |
! GradTmp now becomes "step" below: |
|
| 330 |
GradTmp = Geom - GeomOld |
|
| 331 |
CASE ('GEDIIS')
|
|
| 332 |
Call Step_GEDIIS(NewGeom,Geom,GradTmp,E,Hess_local,NCoord,FRST) |
|
| 333 |
! GradTmp is actually "step" below: |
|
| 334 |
GradTmp = NewGeom - GeomOld |
|
| 335 |
!Call Step_GEDIIS_All(3,1,GradTmp,Geom,GradTmp,E,Hess_local,NCoord,FRST,ZeroVec) |
|
| 336 |
CASE DEFAULT |
|
| 337 |
WRITE (*,*) "Step_method=",TRIM(Step_method)," not recognized, opt_Geom.f90, L225. Stop" |
|
| 338 |
STOP |
|
| 339 |
END SELECT |
|
| 326 |
GradOld=GradTmp |
|
| 327 |
GeomOld=Geom |
|
| 340 | 328 |
|
| 341 |
Fini=.TRUE. |
|
| 342 |
! If (IOpt.LT.5) GradTmp=(IOpt*GradTmp+(5-IOpt)*0.01*Grad(IGeom,:))/5.d0 |
|
| 343 |
NormStep=sqrt(DOT_Product(GradTmp,GradTmp)) |
|
| 344 |
WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L215, NormStep=', NormStep, 'Step Threshold=', SThresh |
|
| 345 |
FactStep=min(1.d0,MaxStep/NormStep) |
|
| 346 |
Fini=(NormStep.LE.SThresh) |
|
| 347 |
NormStep=sqrt(DOT_Product(GradOld,GradOld)) ! GradOld is the value of gradients. |
|
| 348 |
WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L219, NormStep (Gradient)=', NormStep, 'Gradient Threshold=', GThresh |
|
| 349 |
Fini=(Fini.AND.(NormStep.LE.GThresh)) |
|
| 350 |
if (debug) WRITE(*,*) "DBG OptGeom FactStep=",FactStep |
|
| 351 |
GradTmp=GradTmp*FactStep ! GradTmp is step size here, from Step_RFO_all. |
|
| 329 |
! GradTmp becomes Step in Step_RFO_all. |
|
| 330 |
SELECT CASE (Step_method) |
|
| 331 |
CASE ('RFO')
|
|
| 332 |
Call Step_RFO_all(NCoord,GradTmp,IGeom,Geom,GradTmp,Hess_local,ZeroVec) |
|
| 333 |
CASE ('GDIIS')
|
|
| 334 |
Call Step_DIIS(NewGeom,Geom,NewGradTmp,GradTmp,HP,E,Hess_local,NCoord,FRST) |
|
| 335 |
! q_{m+1} = q'_{m+1} - H^{-1}g'_{m+1}
|
|
| 336 |
Geom=0.d0 |
|
| 337 |
DO I=1, NCoord |
|
| 338 |
! If Hinv=.False., then we need to invert Hess_local |
|
| 339 |
Geom(:) = Geom(:) + Hess_local(:,I)*NewGradTmp(I) |
|
| 340 |
END DO |
|
| 341 |
Geom(:) = NewGeom(:) - Geom(:) |
|
| 342 |
! GradTmp now becomes "step" below: |
|
| 343 |
GradTmp = Geom - GeomOld |
|
| 344 |
CASE ('GDIIST')
|
|
| 345 |
Call Step_GDIIS_Simple_Err(NewGeom,Geom,NewGradTmp,GradTmp,HP,E,NCoord,FRST) |
|
| 346 |
! q_{m+1} = q'_{m+1} - H^{-1}g'_{m+1}
|
|
| 347 |
Geom=0.d0 |
|
| 348 |
DO I=1, NCoord |
|
| 349 |
! If Hinv=.False., then we need to invert Hess_local |
|
| 350 |
Geom(:) = Geom(:) + Hess_local(:,I)*NewGradTmp(I) |
|
| 351 |
END DO |
|
| 352 |
Geom(:) = NewGeom(:) - Geom(:) |
|
| 353 |
! GradTmp now becomes "step" below: |
|
| 354 |
GradTmp = Geom - GeomOld |
|
| 355 |
CASE ('GEDIIS')
|
|
| 356 |
Call Step_GEDIIS(NewGeom,Geom,GradTmp,E,Hess_local,NCoord,FRST) |
|
| 357 |
! GradTmp is actually "step" below: |
|
| 358 |
GradTmp = NewGeom - GeomOld |
|
| 359 |
!Call Step_GEDIIS_All(3,1,GradTmp,Geom,GradTmp,E,Hess_local,NCoord,FRST,ZeroVec) |
|
| 360 |
CASE DEFAULT |
|
| 361 |
WRITE (*,*) "Step_method=",TRIM(Step_method)," not recognized, opt_Geom.f90, L225. Stop" |
|
| 362 |
STOP |
|
| 363 |
END SELECT |
|
| 352 | 364 |
|
| 365 |
Fini=.TRUE. |
|
| 366 |
! If (IOpt.LT.5) GradTmp=(IOpt*GradTmp+(5-IOpt)*0.01*Grad(IGeom,:))/5.d0 |
|
| 367 |
NormStep=sqrt(DOT_Product(GradTmp,GradTmp)) |
|
| 368 |
if (debug) WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L215, NormStep=', NormStep, 'Step Threshold=', SThresh |
|
| 369 |
FactStep=min(1.d0,MaxStep/NormStep) |
|
| 370 |
Fini=(NormStep.LE.SThresh) |
|
| 371 |
NormStep=sqrt(DOT_Product(GradOld,GradOld)) ! GradOld is the value of gradients. |
|
| 372 |
if (debug) WRITE(*,'(A,E10.4,1X,A,E10.4)') 'DBG OptGeom L219, NormStep (Gradient)=', NormStep, 'Gradient Threshold=', GThresh |
|
| 373 |
Fini=(Fini.AND.(NormStep.LE.GThresh)) |
|
| 374 |
if (debug) WRITE(*,*) "DBG OptGeom FactStep=",FactStep |
|
| 375 |
GradTmp=GradTmp*FactStep ! GradTmp is step size here, from Step_RFO_all. |
|
| 353 | 376 |
|
| 354 |
if (DynMaxStep.AND.(IOpt>1)) THEN |
|
| 355 |
If (E<EOld) Then |
|
| 356 |
MaxStep=min(1.1*MaxStep,2.*SMax) |
|
| 357 |
ELSE |
|
| 358 |
MaxStep=max(0.8*MaxStep,SMax/2.) |
|
| 359 |
END IF |
|
| 360 |
if (debug) WRITE(*,*) "Dynamically updated Maximum step in Opt_Geom:",MaxStep,MaxStep/SMax |
|
| 361 | 377 |
|
| 378 |
if (DynMaxStep.AND.(IOpt>1)) THEN |
|
| 379 |
If (E<EOld) Then |
|
| 380 |
MaxStep=min(1.1*MaxStep,2.*SMax) |
|
| 381 |
ELSE |
|
| 382 |
MaxStep=max(0.8*MaxStep,SMax/2.) |
|
| 362 | 383 |
END IF |
| 384 |
if (debug) WRITE(*,*) "Dynamically updated Maximum step in Opt_Geom:",MaxStep,MaxStep/SMax |
|
| 363 | 385 |
|
| 364 |
Call Check_step(Coord,Nat,NCoord,GeomOld,GradTmp) |
|
| 365 |
|
|
| 366 |
Geom=GeomOld+GradTmp ! GradTmp is step size here, from Step_RFO_all. |
|
| 386 |
END IF |
|
| 367 | 387 |
|
| 368 |
EOld=E
|
|
| 388 |
Call Check_step(Coord,Nat,NCoord,GeomOld,GradTmp)
|
|
| 369 | 389 |
|
| 370 |
IF (debug) THEN |
|
| 371 |
WRITE(*,*) "L235, DBG OptGeom, IGeom=",IGeom," IOpt=", IOpt |
|
| 372 |
SELECT CASE (COORD) |
|
| 373 |
CASE ('ZMAT','BAKER')
|
|
| 374 |
!WRITE(*,'(12(1X,F8.3))') Geom(1:min(12,NCoord)) |
|
| 375 |
CASE('CART','HYBRID')
|
|
| 376 |
DO Iat=1,Nat |
|
| 377 |
! PFL 30 Apr 2008 -> |
|
| 378 |
! Deleted ref to orderinv that is created only for coord in zmat, baker, hybrid. |
|
| 379 |
! WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
|
| 380 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(iat)), & |
|
| 381 |
Geom(3*Iat-2:3*Iat) |
|
| 382 |
! <- PFL 30 Apr 2008 |
|
| 383 |
END DO |
|
| 384 |
CASE('MIXED')
|
|
| 385 |
DO Iat=1,NCart |
|
| 386 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
|
| 387 |
Geom(3*Iat-2:3*Iat) |
|
| 388 |
END DO |
|
| 389 |
|
|
| 390 |
SELECT CASE (NCart) |
|
| 391 |
CASE(1) |
|
| 392 |
if (NAt.GE.2) THEN |
|
| 393 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), & |
|
| 390 |
Geom=GeomOld+GradTmp ! GradTmp is step size here, from Step_RFO_all. |
|
| 391 |
|
|
| 392 |
EOld=E |
|
| 393 |
|
|
| 394 |
IF (debug) THEN |
|
| 395 |
WRITE(*,*) "L235, DBG OptGeom, IGeom=",IGeom," IOpt=", IOpt |
|
| 396 |
SELECT CASE (COORD) |
|
| 397 |
CASE ('ZMAT','BAKER')
|
|
| 398 |
!WRITE(*,'(12(1X,F8.3))') Geom(1:min(12,NCoord)) |
|
| 399 |
CASE('CART','HYBRID')
|
|
| 400 |
DO Iat=1,Nat |
|
| 401 |
! PFL 30 Apr 2008 -> |
|
| 402 |
! Deleted ref to orderinv that is created only for coord in zmat, baker, hybrid. |
|
| 403 |
! WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
|
| 404 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(iat)), & |
|
| 405 |
Geom(3*Iat-2:3*Iat) |
|
| 406 |
! <- PFL 30 Apr 2008 |
|
| 407 |
END DO |
|
| 408 |
CASE('MIXED')
|
|
| 409 |
DO Iat=1,NCart |
|
| 410 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
|
| 411 |
Geom(3*Iat-2:3*Iat) |
|
| 412 |
END DO |
|
| 413 |
|
|
| 414 |
SELECT CASE (NCart) |
|
| 415 |
CASE(1) |
|
| 416 |
if (NAt.GE.2) THEN |
|
| 417 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), & |
|
| 394 | 418 |
IndZmat(2,2),Geom(4) |
| 395 |
IBEG=5 |
|
| 396 |
END IF
|
|
| 397 |
IF (NAT.GE.3) THEN
|
|
| 398 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
|
| 419 |
IBEG=5
|
|
| 420 |
END IF |
|
| 421 |
IF (NAT.GE.3) THEN |
|
| 422 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), &
|
|
| 399 | 423 |
IndZmat(3,2),Geom(5),IndZmat(3,3),Geom(6) |
| 400 |
IBeg=7 |
|
| 401 |
END IF |
|
| 402 |
CASE(2) |
|
| 403 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
|
| 404 |
IndZmat(3,2),Geom(7),IndZmat(3,3),Geom(8) |
|
| 405 |
IBeg=9 |
|
| 406 |
CASE DEFAULT |
|
| 407 |
IBeg=3*NCart+1 |
|
| 408 |
END SELECT |
|
| 409 |
|
|
| 410 |
DO Iat=max(4,NCart),Nat |
|
| 411 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
|
| 412 |
IndZmat(iat,1),Geom(IBeg),IndZmat(3,2),Geom(IBeg+1), & |
|
| 413 |
IndZmat(3,3),Geom(IBeg+2)*180./pi |
|
| 414 |
IBeg=IBeg+3 |
|
| 415 |
END DO |
|
| 416 |
|
|
| 424 |
IBeg=7 |
|
| 425 |
END IF |
|
| 426 |
CASE(2) |
|
| 427 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
|
| 428 |
IndZmat(3,2),Geom(7),IndZmat(3,3),Geom(8) |
|
| 429 |
IBeg=9 |
|
| 417 | 430 |
CASE DEFAULT |
| 418 |
WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in OptGeom. L294." |
|
| 419 |
STOP |
|
| 431 |
IBeg=3*NCart+1 |
|
| 420 | 432 |
END SELECT |
| 421 |
END IF ! matches IF (debug) THEN |
|
| 422 |
|
|
| 423 |
END DO ! matches DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
|
| 424 |
|
|
| 425 |
DEALLOCATE(GradTmp2,GeomTmp2,GradTmp) |
|
| 426 |
DEALLOCATE(GradOld,GeomOld) |
|
| 427 |
DEALLOCATE(Hess_local) |
|
| 428 |
DEALLOCATE(GeomCart_old) |
|
| 429 |
DEALLOCATE(NewGeom,NewGradTmp) |
|
| 430 |
DEALLOCATE(Hess_local_inv) |
|
| 431 | 433 |
|
| 432 |
IF (Fini) THEN |
|
| 433 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," converged in ",Iopt," cycles, Energy =",E |
|
| 434 |
ELSE |
|
| 435 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," *NOT* converged in ",Iopt," cycles, Last Energy = ",E |
|
| 436 |
END IF |
|
| 437 |
|
|
| 438 |
WRITE(*,*) "Initial Geometry:" |
|
| 439 |
DO I=1, Nat |
|
| 440 |
WRITE(*,'(3(1X,F8.4))') XyzGeomI(IGeom,:,I) |
|
| 441 |
END DO |
|
| 442 |
WRITE(*,*) "Final Geometry:" |
|
| 443 |
DO I=1, Nat |
|
| 444 |
WRITE(*,'(3(1X,F8.4))') GeomCart(I,:) |
|
| 445 |
!IF (I .GT. 1) Then |
|
| 446 |
! WRITE(*,'(F6.4)') Sqrt(((GeomCart(I,1)-GeomCart(I-1,1))*(GeomCart(I,1)-GeomCart(I-1,1)))& |
|
| 447 |
! + ((GeomCart(I,2)-GeomCart(I-1,2))*(GeomCart(I,2)-GeomCart(I-1,2)))& |
|
| 448 |
! + ((GeomCart(I,3)-GeomCart(I-1,3))*(GeomCart(I,3)-GeomCart(I-1,3)))) |
|
| 449 |
!END IF |
|
| 450 |
END DO |
|
| 451 |
|
|
| 452 |
IF (COORD .EQ. "BAKER") Then |
|
| 453 |
I=0 ! index for the NPrim (NPrim is the number of primitive coordinates). |
|
| 454 |
ScanCoord=>Coordinate |
|
| 455 |
DO WHILE (Associated(ScanCoord%next)) |
|
| 456 |
I=I+1 |
|
| 457 |
SELECT CASE (ScanCoord%Type) |
|
| 458 |
CASE ('BOND')
|
|
| 459 |
WRITE(*,'(1X,I3,":",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1,ScanCoord%At2,Xprimitive_t(I) |
|
| 460 |
CASE ('ANGLE')
|
|
| 461 |
WRITE(*,'(1X,I3,":",I5," - ",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1, & |
|
| 462 |
ScanCoord%At2, ScanCoord%At3,Xprimitive_t(I)*180./Pi |
|
| 463 |
CASE ('DIHEDRAL')
|
|
| 464 |
WRITE(*,'(1X,I3,":",I5," - ",I5," - ",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1,& |
|
| 465 |
ScanCoord%At2, ScanCoord%At3,ScanCoord%At4,Xprimitive_t(I)*180./Pi |
|
| 466 |
END SELECT |
|
| 467 |
ScanCoord => ScanCoord%next |
|
| 468 |
END DO ! matches DO WHILE (Associated(ScanCoord%next)) |
|
| 469 |
END IF |
|
| 470 |
|
|
| 471 |
DEALLOCATE(GeomCart) |
|
| 434 |
DO Iat=max(4,NCart),Nat |
|
| 435 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
|
| 436 |
IndZmat(iat,1),Geom(IBeg),IndZmat(3,2),Geom(IBeg+1), & |
|
| 437 |
IndZmat(3,3),Geom(IBeg+2)*180./pi |
|
| 438 |
IBeg=IBeg+3 |
|
| 439 |
END DO |
|
| 472 | 440 |
|
| 473 |
if (debug) Call Header("Geom Optimization Over")
|
|
| 441 |
CASE DEFAULT |
|
| 442 |
WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in OptGeom. L294." |
|
| 443 |
STOP |
|
| 444 |
END SELECT |
|
| 445 |
END IF ! matches IF (debug) THEN |
|
| 474 | 446 |
|
| 475 |
END SUBROUTINE Opt_geom |
|
| 447 |
END DO ! matches DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
|
| 448 |
|
|
| 449 |
DEALLOCATE(GradTmp2,GeomTmp2,GradTmp) |
|
| 450 |
DEALLOCATE(GradOld,GeomOld) |
|
| 451 |
DEALLOCATE(Hess_local) |
|
| 452 |
DEALLOCATE(GeomCart_old) |
|
| 453 |
DEALLOCATE(NewGeom,NewGradTmp) |
|
| 454 |
DEALLOCATE(Hess_local_inv) |
|
| 455 |
|
|
| 456 |
IF (Fini) THEN |
|
| 457 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," converged in ",Iopt," cycles, Energy =",E |
|
| 458 |
ELSE |
|
| 459 |
WRITE(*,'(1X,A,I5,A,I5,A,F15.8)') "Optimization for geom ",IGeom," *NOT* converged in ",Iopt," cycles, Last Energy = ",E |
|
| 460 |
END IF |
|
| 461 |
|
|
| 462 |
WRITE(*,*) "Initial Geometry:" |
|
| 463 |
DO I=1, Nat |
|
| 464 |
WRITE(*,'(3(1X,F8.4))') XyzGeomI(IGeom,:,I) |
|
| 465 |
END DO |
|
| 466 |
WRITE(*,*) "Final Geometry:" |
|
| 467 |
DO I=1, Nat |
|
| 468 |
WRITE(*,'(3(1X,F8.4))') GeomCart(I,:) |
|
| 469 |
!IF (I .GT. 1) Then |
|
| 470 |
! WRITE(*,'(F6.4)') Sqrt(((GeomCart(I,1)-GeomCart(I-1,1))*(GeomCart(I,1)-GeomCart(I-1,1)))& |
|
| 471 |
! + ((GeomCart(I,2)-GeomCart(I-1,2))*(GeomCart(I,2)-GeomCart(I-1,2)))& |
|
| 472 |
! + ((GeomCart(I,3)-GeomCart(I-1,3))*(GeomCart(I,3)-GeomCart(I-1,3)))) |
|
| 473 |
!END IF |
|
| 474 |
END DO |
|
| 475 |
|
|
| 476 |
IF (COORD .EQ. "BAKER") Then |
|
| 477 |
I=0 ! index for the NPrim (NPrim is the number of primitive coordinates). |
|
| 478 |
ScanCoord=>Coordinate |
|
| 479 |
DO WHILE (Associated(ScanCoord%next)) |
|
| 480 |
I=I+1 |
|
| 481 |
SELECT CASE (ScanCoord%Type) |
|
| 482 |
CASE ('BOND')
|
|
| 483 |
WRITE(*,'(1X,I3,":",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1,ScanCoord%At2,Xprimitive_t(I) |
|
| 484 |
CASE ('ANGLE')
|
|
| 485 |
WRITE(*,'(1X,I3,":",I5," - ",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1, & |
|
| 486 |
ScanCoord%At2, ScanCoord%At3,Xprimitive_t(I)*180./Pi |
|
| 487 |
CASE ('DIHEDRAL')
|
|
| 488 |
WRITE(*,'(1X,I3,":",I5," - ",I5," - ",I5," - ",I5," = ",F10.4)') I,ScanCoord%At1,& |
|
| 489 |
ScanCoord%At2, ScanCoord%At3,ScanCoord%At4,Xprimitive_t(I)*180./Pi |
|
| 490 |
END SELECT |
|
| 491 |
ScanCoord => ScanCoord%next |
|
| 492 |
END DO ! matches DO WHILE (Associated(ScanCoord%next)) |
|
| 493 |
END IF |
|
| 494 |
|
|
| 495 |
DEALLOCATE(GeomCart) |
|
| 496 |
|
|
| 497 |
if (debug) Call Header("Geom Optimization Over")
|
|
| 498 |
|
|
| 499 |
END SUBROUTINE Opt_geom |
|
Formats disponibles : Unified diff