root / src / Step_GEDIIS_All.f90 @ 8
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| 1 |
! Geom = input parameter vector (Geometry), Grad = input gradient vector, HEAT is Energy(Geom) |
|---|---|
| 2 |
SUBROUTINE Step_GEDIIS_All(NGeomF,IGeom,Step,Geom,Grad,HEAT,Hess,NCoord,allocation_flag,Tangent) |
| 3 |
!SUBROUTINE Step_GEDIIS(Geom_new,Geom,Grad,HEAT,Hess,NCoord,FRST) |
| 4 |
use Io_module |
| 5 |
use Path_module, only : Nom, Atome, OrderInv, indzmat, Pi, Nat, Vfree |
| 6 |
IMPLICIT NONE |
| 7 |
|
| 8 |
INTEGER(KINT) :: NGeomF,IGeom |
| 9 |
INTEGER(KINT), INTENT(IN) :: NCoord |
| 10 |
REAL(KREAL) :: Geom(NCoord), Grad(NCoord), Hess(NCoord*NCoord), Step(NCoord) |
| 11 |
REAL(KREAL) :: HEAT ! HEAT= Energy |
| 12 |
LOGICAL :: allocation_flag |
| 13 |
REAL(KREAL), INTENT(INOUT) :: Tangent(Ncoord) |
| 14 |
|
| 15 |
! MRESET = maximum number of iterations. |
| 16 |
INTEGER(KINT), PARAMETER :: MRESET=15, M2=(MRESET+1)*(MRESET+1) !M2 = 256 |
| 17 |
REAL(KREAL), ALLOCATABLE, SAVE :: GeomSet(:,:), GradSet(:,:) ! NGeomF,MRESET*NCoord |
| 18 |
REAL(KREAL), ALLOCATABLE, SAVE :: GSAVE(:,:) !NGeomF,NCoord |
| 19 |
REAL(KREAL), ALLOCATABLE, SAVE :: ESET(:,:) |
| 20 |
REAL(KREAL) :: ESET_tmp(MRESET), B(M2), BS(M2), BST(M2), B_tmp(M2) ! M2=256 |
| 21 |
LOGICAL :: DEBUG, PRINT, ci_lt_zero |
| 22 |
INTEGER(KINT), ALLOCATABLE, SAVE :: MSET(:) ! mth Iteration |
| 23 |
LOGICAL, ALLOCATABLE, SAVE :: FRST(:) |
| 24 |
REAL(KREAL) :: ci(MRESET), ci_tmp(MRESET) ! MRESET = maximum number of iterations. |
| 25 |
INTEGER(KINT) :: NGEDIIS, MPLUS, INV, ITERA, MM, cis_zero |
| 26 |
INTEGER(KINT) :: I, J, K, JJ, JNV, II, IONE, IJ, IX, JX, KX |
| 27 |
INTEGER(KINT) :: current_size_B_mat, MyPointer, Isch, NFree, Idx |
| 28 |
REAL(KREAL) :: XMax, XNorm, DET, THRES, tmp, ER_star, ER_star_tmp, Norm |
| 29 |
REAL(KREAL), PARAMETER :: eps=1e-12 |
| 30 |
REAL(KREAL), PARAMETER :: crit=1e-8 |
| 31 |
REAL(KREAL), ALLOCATABLE :: Tanf(:) ! NCoord |
| 32 |
REAL(KREAL), ALLOCATABLE :: HFree(:) ! NFree*NFree |
| 33 |
REAL(KREAL), ALLOCATABLE :: Htmp(:,:) ! NCoord,NFree |
| 34 |
REAL(KREAL), ALLOCATABLE :: Grad_free(:), Step_free(:) ! NFree |
| 35 |
REAL(KREAL), ALLOCATABLE :: Geom_free(:), Geom_new_free(:) ! NFree |
| 36 |
REAL(KREAL), ALLOCATABLE, SAVE :: GeomSet_free(:,:), GradSet_free(:,:) |
| 37 |
|
| 38 |
DEBUG=.TRUE. |
| 39 |
PRINT=.FALSE. |
| 40 |
|
| 41 |
IF (PRINT) WRITE(*,'(/,'' BEGIN Step_GEDIIS_ALL '')') |
| 42 |
|
| 43 |
! Initialization |
| 44 |
IF (allocation_flag) THEN |
| 45 |
! allocation_flag will be set to False in SPACE_GEDIIS, so no need to modify it here |
| 46 |
IF (ALLOCATED(GeomSet)) THEN |
| 47 |
IF (PRINT) WRITE(*,'(/,'' In allocation_flag, GEDIIS_ALL Dealloc '')') |
| 48 |
DEALLOCATE(GeomSet,GradSet,GSave,GeomSet_free,GradSet_free) |
| 49 |
RETURN |
| 50 |
ELSE |
| 51 |
IF (PRINT) WRITE(*,'(/,'' In allocation_flag, GEDIIS_ALL Alloc '')') |
| 52 |
ALLOCATE(GeomSet(NGeomF,MRESET*NCoord),GradSet(NGeomF,MRESET*NCoord),GSAVE(NGeomF,NCoord)) |
| 53 |
ALLOCATE(GeomSet_free(NGeomF,MRESET*NCoord),GradSet_free(NGeomF,MRESET*NCoord)) |
| 54 |
ALLOCATE(MSET(NGeomF),FRST(NGeomF),ESET(NGeomF,MRESET)) |
| 55 |
DO I=1,NGeomF |
| 56 |
FRST(I) = .TRUE. |
| 57 |
GeomSet(I,:) = 0.d0 |
| 58 |
GradSet(I,:) = 0.d0 |
| 59 |
GSAVE(I,:)=0.d0 |
| 60 |
GeomSet_free(I,:) = 0.d0 |
| 61 |
GradSet_free(I,:) = 0.d0 |
| 62 |
END DO |
| 63 |
MSET(:)=0 |
| 64 |
END IF |
| 65 |
allocation_flag = .FALSE. |
| 66 |
END IF ! IF (allocation_flag) THEN |
| 67 |
|
| 68 |
! ADDED FROM HERE: |
| 69 |
Call FreeMv(NCoord,Vfree) ! VFree(Ncoord,Ncoord), as of now, an Identity matrix. |
| 70 |
! we orthogonalize Vfree to the tangent vector of this geom only if Tangent/=0.d0 |
| 71 |
Norm=sqrt(dot_product(Tangent,Tangent)) |
| 72 |
IF (Norm.GT.eps) THEN |
| 73 |
ALLOCATE(Tanf(NCoord)) |
| 74 |
|
| 75 |
! We normalize Tangent |
| 76 |
Tangent=Tangent/Norm |
| 77 |
|
| 78 |
! We convert Tangent into Vfree only displacements. This is useless for now (2007.Apr.23) |
| 79 |
! as Vfree=Id matrix but it will be usefull as soon as we introduce constraints. |
| 80 |
DO I=1,NCoord |
| 81 |
Tanf(I)=dot_product(reshape(Vfree(:,I),(/NCoord/)),Tangent) |
| 82 |
END DO |
| 83 |
Tangent=0.d0 |
| 84 |
DO I=1,NCoord |
| 85 |
Tangent=Tangent+Tanf(I)*Vfree(:,I) |
| 86 |
END DO |
| 87 |
! first we subtract Tangent from vfree |
| 88 |
DO I=1,NCoord |
| 89 |
Norm=dot_product(reshape(vfree(:,I),(/NCoord/)),Tangent) |
| 90 |
Vfree(:,I)=Vfree(:,I)-Norm*Tangent |
| 91 |
END DO |
| 92 |
|
| 93 |
Idx=0 |
| 94 |
! Schmidt orthogonalization of the Vfree vectors |
| 95 |
DO I=1,NCoord |
| 96 |
! We subtract the first vectors, we do it twice as the Schmidt procedure is not numerically stable. |
| 97 |
DO Isch=1,2 |
| 98 |
DO J=1,Idx |
| 99 |
Norm=dot_product(reshape(Vfree(:,I),(/NCoord/)),reshape(Vfree(:,J),(/NCoord/))) |
| 100 |
Vfree(:,I)=Vfree(:,I)-Norm*Vfree(:,J) |
| 101 |
END DO |
| 102 |
END DO |
| 103 |
Norm=dot_product(reshape(Vfree(:,I),(/NCoord/)),reshape(Vfree(:,I),(/NCoord/))) |
| 104 |
IF (Norm.GE.crit) THEN |
| 105 |
Idx=Idx+1 |
| 106 |
Vfree(:,Idx)=Vfree(:,I)/sqrt(Norm) |
| 107 |
END IF |
| 108 |
END DO |
| 109 |
|
| 110 |
IF (Idx/= NCoord-1) THEN |
| 111 |
WRITE(*,*) "Pb in orthogonalizing Vfree to tangent for geom",IGeom |
| 112 |
WRITE(IOOut,*) "Pb in orthogonalizing Vfree to tangent for geom",IGeom |
| 113 |
STOP |
| 114 |
END IF |
| 115 |
|
| 116 |
DEALLOCATE(Tanf) |
| 117 |
NFree=Idx |
| 118 |
ELSE ! Tangent =0, matches IF (Norm.GT.eps) THEN |
| 119 |
if (debug) WRITE(*,*) "Tangent=0, using full displacement" |
| 120 |
NFree=NCoord |
| 121 |
END IF !IF (Norm.GT.eps) THEN |
| 122 |
|
| 123 |
if (debug) WRITE(*,*) 'DBG Step_GEDIIS_All, IGeom, NFree=', IGeom, NFree |
| 124 |
|
| 125 |
! We now calculate the new step |
| 126 |
! we project the hessian onto the free vectors |
| 127 |
ALLOCATE(HFree(NFree*NFree),Htmp(NCoord,NFree),Grad_free(NFree)) |
| 128 |
ALLOCATE(Geom_free(NFree),Step_free(NFree),Geom_new_free(NFree)) |
| 129 |
DO J=1,NFree |
| 130 |
DO I=1,NCoord |
| 131 |
Htmp(I,J)=0.d0 |
| 132 |
DO K=1,NCoord |
| 133 |
Htmp(I,J)=Htmp(I,J)+Hess(((I-1)*NCoord)+K)*Vfree(K,J) |
| 134 |
END DO |
| 135 |
END DO |
| 136 |
END DO |
| 137 |
DO J=1,NFree |
| 138 |
DO I=1,NFree |
| 139 |
HFree(I+((J-1)*NFree))=0.d0 |
| 140 |
DO K=1,NCoord |
| 141 |
HFree(I+((J-1)*NFree))=HFree(I+((J-1)*NFree))+Vfree(K,I)*Htmp(K,J) |
| 142 |
END DO |
| 143 |
END DO |
| 144 |
END DO |
| 145 |
|
| 146 |
DO I=1,NFree |
| 147 |
Grad_free(I)=dot_product(reshape(Vfree(:,I),(/NCoord/)),Grad) |
| 148 |
Geom_free(I)=dot_product(reshape(Vfree(:,I),(/NCoord/)),Geom) |
| 149 |
END DO |
| 150 |
!ADDED ENDS HERE.*********************************************** |
| 151 |
|
| 152 |
! SPACE_GEDIIS SIMPLY LOADS THE CURRENT VALUES OF Geom AND Grad INTO THE ARRAYS GeomSet |
| 153 |
! AND GradSet, MSET is set to zero and then 1 in SPACE_GEDIIS_All at first iteration. |
| 154 |
CALL SPACE_GEDIIS_All(NGeomF,IGeom,MRESET,MSET,Geom,Grad,HEAT,NCoord,GeomSet,GradSet,ESET,FRST) |
| 155 |
|
| 156 |
IF (PRINT) WRITE(*,'(/,'' GEDIIS after SPACE_GEDIIS_ALL '')') |
| 157 |
|
| 158 |
DO J=1,MSet(IGeom) |
| 159 |
DO K=1,NFree |
| 160 |
GradSet_free(IGeom,((J-1)*NFree)+K)=dot_product(reshape(Vfree(:,K),(/NCoord/)),& |
| 161 |
GradSet(IGeom,((J-1)*NCoord)+1:((J-1)*NCoord)+NCoord)) |
| 162 |
GeomSet_free(IGeom,((J-1)*NFree)+K)=dot_product(reshape(Vfree(:,K),(/NCoord/)),& |
| 163 |
GeomSet(IGeom,((J-1)*NCoord)+1:((J-1)*NCoord)+NCoord)) |
| 164 |
END DO |
| 165 |
END DO |
| 166 |
|
| 167 |
! INITIALIZE SOME VARIABLES AND CONSTANTS: |
| 168 |
NGEDIIS = MSET(IGeom) !MSET=mth iteration |
| 169 |
MPLUS = MSET(IGeom) + 1 |
| 170 |
MM = MPLUS * MPLUS |
| 171 |
|
| 172 |
! CONSTRUCT THE GEDIIS MATRIX: |
| 173 |
! B_ij calculations from <B_ij=(g_i-g_j)(R_i-R_j)> |
| 174 |
JJ=0 |
| 175 |
INV=-NFree |
| 176 |
DO I=1,MSET(IGeom) |
| 177 |
INV=INV+NFree |
| 178 |
JNV=-NFree |
| 179 |
DO J=1,MSET(IGeom) |
| 180 |
JNV=JNV+NFree |
| 181 |
JJ = JJ + 1 |
| 182 |
B(JJ)=0.D0 |
| 183 |
DO K=1, NFree |
| 184 |
B(JJ) = B(JJ) + (((GradSet_free(IGeom,INV+K)-GradSet_free(IGeom,JNV+K))* & |
| 185 |
(GeomSet_free(IGeom,INV+K)-GeomSet_free(IGeom,JNV+K)))/2.D0) |
| 186 |
END DO |
| 187 |
END DO |
| 188 |
END DO |
| 189 |
|
| 190 |
! The following shifting is required to correct indices of B_ij elements in the GEDIIS matrix. |
| 191 |
! The correction is needed because the last coloumn of the matrix contains all 1 and one zero. |
| 192 |
DO I=MSET(IGeom)-1,1,-1 |
| 193 |
DO J=MSET(IGeom),1,-1 |
| 194 |
B(I*MSET(IGeom)+J+I) = B(I*MSET(IGeom)+J) |
| 195 |
END DO |
| 196 |
END DO |
| 197 |
|
| 198 |
! For the last row and last column of GEDIIS matrix: |
| 199 |
DO I=1,MPLUS |
| 200 |
B(MPLUS*I) = 1.D0 |
| 201 |
B(MPLUS*MSET(IGeom)+I) = 1.D0 |
| 202 |
END DO |
| 203 |
B(MM) = 0.D0 |
| 204 |
|
| 205 |
DO I=1, MPLUS |
| 206 |
!WRITE(*,'(10(1X,F20.4))') B((I-1)*MPLUS+1:I*(MPLUS)) |
| 207 |
END DO |
| 208 |
|
| 209 |
! ELIMINATE ERROR VECTORS WITH THE LARGEST NORM: |
| 210 |
80 CONTINUE |
| 211 |
DO I=1,MM !MM = (MSET(IGeom)+1) * (MSET(IGeom)+1) |
| 212 |
BS(I) = B(I) !just a copy of the original B (GEDIIS) matrix |
| 213 |
END DO |
| 214 |
|
| 215 |
IF (NGEDIIS .NE. MSET(IGeom)) THEN |
| 216 |
DO II=1,MSET(IGeom)-NGEDIIS |
| 217 |
XMAX = -1.D10 |
| 218 |
ITERA = 0 |
| 219 |
DO I=1,MSET(IGeom) |
| 220 |
XNORM = 0.D0 |
| 221 |
INV = (I-1) * MPLUS |
| 222 |
DO J=1,MSET(IGeom) |
| 223 |
XNORM = XNORM + ABS(B(INV + J)) |
| 224 |
END DO |
| 225 |
IF (XMAX.LT.XNORM .AND. XNORM.NE.1.0D0) THEN |
| 226 |
XMAX = XNORM |
| 227 |
ITERA = I |
| 228 |
IONE = INV + I |
| 229 |
ENDIF |
| 230 |
END DO |
| 231 |
|
| 232 |
DO I=1,MPLUS |
| 233 |
INV = (I-1) * MPLUS |
| 234 |
DO J=1,MPLUS |
| 235 |
JNV = (J-1) * MPLUS |
| 236 |
IF (J.EQ.ITERA) B(INV + J) = 0.D0 |
| 237 |
B(JNV + I) = B(INV + J) |
| 238 |
END DO |
| 239 |
END DO |
| 240 |
B(IONE) = 1.0D0 |
| 241 |
END DO |
| 242 |
END IF ! matches IF (NGEDIIS .NE. MSET(IGeom)) THEN |
| 243 |
|
| 244 |
! SCALE GEDIIS MATRIX BEFORE INVERSION: |
| 245 |
DO I=1,MPLUS |
| 246 |
II = MPLUS * (I-1) + I ! B(II)=diagonal elements of B matrix |
| 247 |
GSAVE(IGeom,I) = 1.D0 / DSQRT(1.D-20+DABS(B(II))) |
| 248 |
!Print *, 'GSAVE(',IGeom,',',I,')=', GSAVE(IGeom,I)
|
| 249 |
END DO |
| 250 |
GSAVE(IGeom,MPLUS) = 1.D0 |
| 251 |
DO I=1,MPLUS |
| 252 |
DO J=1,MPLUS |
| 253 |
IJ = MPLUS * (I-1) + J |
| 254 |
B(IJ) = B(IJ) * GSAVE(IGeom,I) * GSAVE(IGeom,J) |
| 255 |
END DO |
| 256 |
END DO |
| 257 |
|
| 258 |
! INVERT THE GEDIIS MATRIX B: |
| 259 |
DO I=1, MPLUS |
| 260 |
!WRITE(*,'(10(1X,F20.4))') B((I-1)*MPLUS+1:I*(MPLUS)) |
| 261 |
END DO |
| 262 |
|
| 263 |
CALL MINV(B,MPLUS,DET) ! matrix inversion. |
| 264 |
|
| 265 |
DO I=1, MPLUS |
| 266 |
!WRITE(*,'(10(1X,F20.16))') B((I-1)*MPLUS+1:I*(MPLUS)) |
| 267 |
END DO |
| 268 |
|
| 269 |
DO I=1,MPLUS |
| 270 |
DO J=1,MPLUS |
| 271 |
IJ = MPLUS * (I-1) + J |
| 272 |
B(IJ) = B(IJ) * GSAVE(IGeom,I) * GSAVE(IGeom,J) |
| 273 |
END DO |
| 274 |
END DO |
| 275 |
|
| 276 |
! COMPUTE THE NEW INTERPOLATED PARAMETER VECTOR (Geometry): |
| 277 |
ci=0.d0 |
| 278 |
ci_tmp=0.d0 |
| 279 |
|
| 280 |
ci_lt_zero= .FALSE. |
| 281 |
DO I=1, MSET(IGeom) |
| 282 |
DO J=1, MSET(IGeom) ! B matrix is read column-wise |
| 283 |
ci(I)=ci(I)+B((J-1)*(MPLUS)+I)*ESET(IGeom,J) !ESET is energy set. |
| 284 |
END DO |
| 285 |
ci(I)=ci(I)+B((MPLUS-1)*(MPLUS)+I) |
| 286 |
!Print *, 'NO ci < 0 yet, c(',I,')=', ci(I)
|
| 287 |
IF((ci(I) .LT. 0.0D0) .OR. (ci(I) .GT. 1.0D0)) THEN |
| 288 |
ci_lt_zero=.TRUE. |
| 289 |
EXIT |
| 290 |
END IF |
| 291 |
END DO !matches DO I=1, MSET(IGeom) |
| 292 |
|
| 293 |
IF (ci_lt_zero) Then |
| 294 |
cis_zero = 0 |
| 295 |
ER_star = 0.D0 |
| 296 |
ER_star_tmp = 1e32 |
| 297 |
|
| 298 |
! 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. |
| 299 |
JJ=0 |
| 300 |
INV=-NFree |
| 301 |
DO IX=1,MSET(IGeom) |
| 302 |
INV=INV+NFree |
| 303 |
JNV=-NFree |
| 304 |
DO JX=1,MSET(IGeom) |
| 305 |
JNV=JNV+NFree |
| 306 |
JJ = JJ + 1 |
| 307 |
BST(JJ)=0.D0 |
| 308 |
DO KX=1, NFree |
| 309 |
BST(JJ) = BST(JJ) + (((GradSet_free(IGeom,INV+KX)-GradSet_free(IGeom,JNV+KX))* & |
| 310 |
(GeomSet_free(IGeom,INV+KX)-GeomSet_free(IGeom,JNV+KX)))/2.D0) |
| 311 |
END DO |
| 312 |
END DO |
| 313 |
END DO |
| 314 |
|
| 315 |
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 |
| 316 |
!Print *, 'Entering into DO I=1, (2**MSET(IGeom))-2 loop, MSET(IGeom)=', MSET(IGeom), ', I=', I |
| 317 |
ci(:)=1.D0 |
| 318 |
! find out which cis are zero in I: |
| 319 |
DO IX=1, MSET(IGeom) |
| 320 |
JJ=IAND(I, 2**(IX-1)) |
| 321 |
IF(JJ .EQ. 0) Then |
| 322 |
ci(IX)=0.D0 |
| 323 |
END IF |
| 324 |
END DO |
| 325 |
|
| 326 |
ci_lt_zero = .FALSE. |
| 327 |
! 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. |
| 328 |
DO IX=1, MSET(IGeom)*MSET(IGeom) |
| 329 |
B(IX) = BST(IX) !just a copy of the original B (GEDIIS) matrix |
| 330 |
END DO |
| 331 |
|
| 332 |
! Removal of KXth row and KXth column in order to accomodate cI to be zero: |
| 333 |
current_size_B_mat=MSET(IGeom) |
| 334 |
cis_zero = 0 |
| 335 |
! The bits of I (index of the upper loop 'DO I=1, (2**MSET(IGeom))-2'), gives which cis are zero. |
| 336 |
DO KX=1, MSET(IGeom) ! searching for each bit of I (index of the upper loop 'DO I=1, (2**MSET(IGeom))-2') |
| 337 |
IF (ci(KX) .EQ. 0.D0) Then !remove KXth row and KXth column |
| 338 |
cis_zero = cis_zero + 1 |
| 339 |
|
| 340 |
! First row removal: (B matrix is read column-wise) |
| 341 |
JJ=0 |
| 342 |
DO IX=1,current_size_B_mat ! columns reading |
| 343 |
DO JX=1,current_size_B_mat ! rows reading |
| 344 |
IF (JX .NE. KX) Then |
| 345 |
JJ = JJ + 1 |
| 346 |
B_tmp(JJ) = B((IX-1)*current_size_B_mat+JX) |
| 347 |
END IF |
| 348 |
END DO |
| 349 |
END DO |
| 350 |
|
| 351 |
DO IX=1,current_size_B_mat*(current_size_B_mat-1) |
| 352 |
B(IX) = B_tmp(IX) |
| 353 |
END DO |
| 354 |
|
| 355 |
! Now column removal: |
| 356 |
JJ=0 |
| 357 |
DO IX=1,KX-1 ! columns reading |
| 358 |
DO JX=1,current_size_B_mat-1 ! rows reading |
| 359 |
JJ = JJ + 1 |
| 360 |
B_tmp(JJ) = B(JJ) |
| 361 |
END DO |
| 362 |
END DO |
| 363 |
|
| 364 |
DO IX=KX+1,current_size_B_mat |
| 365 |
DO JX=1,current_size_B_mat-1 |
| 366 |
JJ = JJ + 1 |
| 367 |
B_tmp(JJ) = B(JJ+current_size_B_mat-1) |
| 368 |
END DO |
| 369 |
END DO |
| 370 |
|
| 371 |
DO IX=1,(current_size_B_mat-1)*(current_size_B_mat-1) |
| 372 |
B(IX) = B_tmp(IX) |
| 373 |
END DO |
| 374 |
current_size_B_mat = current_size_B_mat - 1 |
| 375 |
END IF ! matches IF (ci(KX) .EQ. 0.D0) Then !remove |
| 376 |
END DO ! matches DO KX=1, MSET(IGeom) |
| 377 |
|
| 378 |
! The following shifting is required to correct indices of B_ij elements in the GEDIIS matrix. |
| 379 |
! The correction is needed because the last coloumn and row of the matrix contains all 1 and one zero. |
| 380 |
DO IX=MSET(IGeom)-cis_zero-1,1,-1 |
| 381 |
DO JX=MSET(IGeom)-cis_zero,1,-1 |
| 382 |
B(IX*(MSET(IGeom)-cis_zero)+JX+IX) = B(IX*(MSET(IGeom)-cis_zero)+JX) |
| 383 |
END DO |
| 384 |
END DO |
| 385 |
|
| 386 |
! for last row and last column of GEDIIS matrix |
| 387 |
DO IX=1,MPLUS-cis_zero |
| 388 |
B((MPLUS-cis_zero)*IX) = 1.D0 |
| 389 |
B((MPLUS-cis_zero)*(MSET(IGeom)-cis_zero)+IX) = 1.D0 |
| 390 |
END DO |
| 391 |
B((MPLUS-cis_zero) * (MPLUS-cis_zero)) = 0.D0 |
| 392 |
|
| 393 |
DO IX=1, MPLUS |
| 394 |
!WRITE(*,'(10(1X,F20.4))') B((IX-1)*MPLUS+1:IX*(MPLUS)) |
| 395 |
END DO |
| 396 |
|
| 397 |
! ELIMINATE ERROR VECTORS WITH THE LARGEST NORM: |
| 398 |
IF (NGEDIIS .NE. MSET(IGeom)) THEN |
| 399 |
JX = min(MSET(IGeom)-NGEDIIS,MSET(IGeom)-cis_zero-1) |
| 400 |
DO II=1,JX |
| 401 |
XMAX = -1.D10 |
| 402 |
ITERA = 0 |
| 403 |
DO IX=1,MSET(IGeom)-cis_zero |
| 404 |
XNORM = 0.D0 |
| 405 |
INV = (IX-1) * (MPLUS-cis_zero) |
| 406 |
DO J=1,MSET(IGeom)-cis_zero |
| 407 |
XNORM = XNORM + ABS(B(INV + J)) |
| 408 |
END DO |
| 409 |
IF (XMAX.LT.XNORM .AND. XNORM.NE.1.0D0) THEN |
| 410 |
XMAX = XNORM |
| 411 |
ITERA = IX |
| 412 |
IONE = INV + IX |
| 413 |
ENDIF |
| 414 |
END DO |
| 415 |
|
| 416 |
DO IX=1,MPLUS-cis_zero |
| 417 |
INV = (IX-1) * (MPLUS-cis_zero) |
| 418 |
DO J=1,MPLUS-cis_zero |
| 419 |
JNV = (J-1) * (MPLUS-cis_zero) |
| 420 |
IF (J.EQ.ITERA) B(INV + J) = 0.D0 |
| 421 |
B(JNV + IX) = B(INV + J) |
| 422 |
END DO |
| 423 |
END DO |
| 424 |
B(IONE) = 1.0D0 |
| 425 |
END DO |
| 426 |
END IF ! matches IF (NGEDIIS .NE. MSET(IGeom)) THEN |
| 427 |
|
| 428 |
! SCALE GEDIIS MATRIX BEFORE INVERSION: |
| 429 |
DO IX=1,MPLUS-cis_zero |
| 430 |
II = (MPLUS-cis_zero) * (IX-1) + IX ! B(II)=diagonal elements of B matrix |
| 431 |
GSAVE(IGeom,IX) = 1.D0 / DSQRT(1.D-20+DABS(B(II))) |
| 432 |
END DO |
| 433 |
GSAVE(IGeom,MPLUS-cis_zero) = 1.D0 |
| 434 |
DO IX=1,MPLUS-cis_zero |
| 435 |
DO JX=1,MPLUS-cis_zero |
| 436 |
IJ = (MPLUS-cis_zero) * (IX-1) + JX |
| 437 |
B(IJ) = B(IJ) * GSAVE(IGeom,IX) * GSAVE(IGeom,JX) |
| 438 |
END DO |
| 439 |
END DO |
| 440 |
|
| 441 |
! INVERT THE GEDIIS MATRIX B: |
| 442 |
CALL MINV(B,MPLUS-cis_zero,DET) ! matrix inversion. |
| 443 |
|
| 444 |
DO IX=1,MPLUS-cis_zero |
| 445 |
DO JX=1,MPLUS-cis_zero |
| 446 |
IJ = (MPLUS-cis_zero) * (IX-1) + JX |
| 447 |
B(IJ) = B(IJ) * GSAVE(IGeom,IX) * GSAVE(IGeom,JX) |
| 448 |
END DO |
| 449 |
END DO |
| 450 |
|
| 451 |
DO IX=1, MPLUS |
| 452 |
!WRITE(*,'(10(1X,F20.4))') B((IX-1)*MPLUS+1:IX*(MPLUS)) |
| 453 |
END DO |
| 454 |
|
| 455 |
! ESET is rearranged to handle zero cis and stored in ESET_tmp: |
| 456 |
JJ=0 |
| 457 |
DO IX=1, MSET(IGeom) |
| 458 |
IF (ci(IX) .NE. 0) Then |
| 459 |
JJ=JJ+1 |
| 460 |
ESET_tmp(JJ) = ESET(IGeom,IX) |
| 461 |
END IF |
| 462 |
END DO |
| 463 |
|
| 464 |
! DETERMINATION OF nonzero cis: |
| 465 |
MyPointer=1 |
| 466 |
DO IX=1, MSET(IGeom)-cis_zero |
| 467 |
tmp = 0.D0 |
| 468 |
DO J=1, MSET(IGeom)-cis_zero ! B matrix is read column-wise |
| 469 |
tmp=tmp+B((J-1)*(MPLUS-cis_zero)+IX)*ESET_tmp(J) |
| 470 |
END DO |
| 471 |
tmp=tmp+B((MPLUS-cis_zero-1)*(MPLUS-cis_zero)+IX) |
| 472 |
IF((tmp .LT. 0.0D0) .OR. (tmp .GT. 1.0D0)) THEN |
| 473 |
ci_lt_zero=.TRUE. |
| 474 |
EXIT |
| 475 |
ELSE |
| 476 |
DO JX=MyPointer,MSET(IGeom) |
| 477 |
IF (ci(JX) .NE. 0) Then |
| 478 |
ci(JX) = tmp |
| 479 |
MyPointer=JX+1 |
| 480 |
EXIT |
| 481 |
END IF |
| 482 |
END DO |
| 483 |
END IF |
| 484 |
END DO !matches DO I=1, MSET(IGeom)-cis_zero |
| 485 |
!Print *, 'Local set of cis, first 10:, MSET(IGeom)=', MSET(IGeom), ', I of (2**MSET(IGeom))-2=', I |
| 486 |
!WRITE(*,'(10(1X,F20.4))') ci(1:MSET(IGeom)) |
| 487 |
!Print *, 'Local set of cis ends:****************************************' |
| 488 |
|
| 489 |
! new set of cis determined based on the lower energy (ER_star): |
| 490 |
IF (.NOT. ci_lt_zero) Then |
| 491 |
Call Energy_GEDIIS(MRESET,MSET(IGeom),ci,GeomSet_free(IGeom,:),GradSet_free(IGeom,:),ESET(IGeom,:),NFree,ER_star) |
| 492 |
IF (ER_star .LT. ER_star_tmp) Then |
| 493 |
ci_tmp=ci |
| 494 |
ER_star_tmp = ER_star |
| 495 |
END IF |
| 496 |
END IF ! matches IF (.NOT. ci_lt_zero) Then |
| 497 |
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 |
| 498 |
ci = ci_tmp |
| 499 |
END IF! matches IF (ci_lt_zero) Then |
| 500 |
|
| 501 |
Print *, 'Final set of cis, first 10:***********************************' |
| 502 |
WRITE(*,'(10(1X,F20.4))') ci(1:MSET(IGeom)) |
| 503 |
Print *, 'Final set of cis ends:****************************************' |
| 504 |
Geom_new_free(:) = 0.D0 |
| 505 |
DO I=1, MSET(IGeom) |
| 506 |
Geom_new_free(:) = Geom_new_free(:) + (ci(I)*GeomSet_free(IGeom,(I-1)*NFree+1:I*NFree)) !MPLUS=MSET(IGeom)+1 |
| 507 |
! R_(N+1)=R*+DeltaR: |
| 508 |
DO J=1, NFree |
| 509 |
tmp=0.D0 |
| 510 |
DO K=1,NFree |
| 511 |
! this can be commented: |
| 512 |
!tmp=tmp+HFree((J-1)*NFree+K)*GradSet_free(IGeom,(I-1)*NFree+K) ! If Hinv=.False., then we need to invert Hess |
| 513 |
END DO |
| 514 |
Geom_new_free(J) = Geom_new_free(J) - (ci(I)*tmp) |
| 515 |
END DO |
| 516 |
END DO |
| 517 |
|
| 518 |
Step_free(:) = Geom_new_free(:) - Geom_free(:) |
| 519 |
|
| 520 |
XNORM = SQRT(DOT_PRODUCT(Step_free,Step_free)) |
| 521 |
IF (PRINT) THEN |
| 522 |
WRITE (6,'(/10X,''DEVIATION IN X '',F10.4,8X,''DETERMINANT '',G9.3)') XNORM, DET |
| 523 |
!WRITE(*,'(10X,''GEDIIS COEFFICIENTS'')') |
| 524 |
!WRITE(*,'(10X,5F12.5)') (B(MPLUS*MSET(IGeom)+I),I=1,MSET(IGeom)) |
| 525 |
ENDIF |
| 526 |
|
| 527 |
! THE FOLLOWING TOLERENCES FOR XNORM AND DET ARE SOMEWHAT ARBITRARY! |
| 528 |
THRES = MAX(10.D0**(-NFree), 1.D-25) |
| 529 |
IF (XNORM.GT.2.D0 .OR. DABS(DET) .LT. THRES) THEN |
| 530 |
IF (PRINT)THEN |
| 531 |
WRITE(*,*) "THE GEDIIS MATRIX IS ILL CONDITIONED" |
| 532 |
WRITE(*,*) " - PROBABLY, VECTORS ARE LINEARLY DEPENDENT - " |
| 533 |
WRITE(*,*) "THE GEDIIS STEP WILL BE REPEATED WITH A SMALLER SPACE" |
| 534 |
END IF |
| 535 |
DO K=1,MM |
| 536 |
B(K) = BS(K) ! why this is reverted? Because "IF (NGEDIIS .GT. 0) GO TO 80", see below |
| 537 |
END DO |
| 538 |
NGEDIIS = NGEDIIS - 1 |
| 539 |
IF (NGEDIIS .GT. 0) GO TO 80 |
| 540 |
IF (PRINT) WRITE(*,'(10X,''NEWTON-RAPHSON STEP TAKEN'')') |
| 541 |
Geom_new_free(:) = Geom_free(:) ! Geom_new is set to original Geom, thus Step = Geom(:) - Geom_new(:)=zero, the whole |
| 542 |
! new update to Geom_new is discarded, since XNORM.GT.2.D0 .OR. DABS(DET) .LT. THRES |
| 543 |
END IF ! matches IF (XNORM.GT.2.D0 .OR. DABS(DET).LT. THRES) THEN |
| 544 |
|
| 545 |
!****************************************************************************************************************** |
| 546 |
Geom_new_free(:) = 0.D0 |
| 547 |
DO I=1, MSET(IGeom) |
| 548 |
Geom_new_free(:) = Geom_new_free(:) + (ci(I)*GeomSet_free(IGeom,(I-1)*NFree+1:I*NFree)) !MPLUS=MSET(IGeom)+1 |
| 549 |
! R_(N+1)=R*+DeltaR: |
| 550 |
DO J=1, NFree |
| 551 |
tmp=0.D0 |
| 552 |
DO K=1,NFree |
| 553 |
tmp=tmp+HFree((J-1)*NFree+K)*GradSet_free(IGeom,(I-1)*NFree+K) ! If Hinv=.False., then we need to invert Hess |
| 554 |
END DO |
| 555 |
Geom_new_free(J) = Geom_new_free(J) - (ci(I)*tmp) |
| 556 |
END DO |
| 557 |
END DO |
| 558 |
|
| 559 |
Step_free(:) = Geom_new_free(:) - Geom_free(:) |
| 560 |
!****************************************************************************************************************** |
| 561 |
Step = 0.d0 |
| 562 |
DO I=1,NFree |
| 563 |
Step = Step + Step_free(I)*Vfree(:,I) |
| 564 |
END DO |
| 565 |
|
| 566 |
DEALLOCATE(Hfree,Htmp,Grad_free,Step_free,Geom_free,Geom_new_free) |
| 567 |
|
| 568 |
IF (PRINT) WRITE(*,'(/,'' END Step_GEDIIS_ALL '',/)') |
| 569 |
|
| 570 |
END SUBROUTINE Step_GEDIIS_All |
| 571 |
|