TABLE OF CONTENTS
ABINIT/pred_lbfgs [ Functions ]
NAME
pred_lbfgs
FUNCTION
Ionmov predictors (22) Limited-memory Broyden-Fletcher-Goldfarb-Shanno IONMOV 22: Given a starting point xred that is a vector of length 3*natom (reduced nuclei coordinates), and unit cell parameters (acell and rprim) the L-Broyden-Fletcher-Goldfarb-Shanno minimization is performed on the total energy function, using its gradient (atomic forces and stress : fred or fcart and stress) as calculated by the routine scfcv. Some atoms can be kept fixed, while the optimization of unit cell parameters is only performed if optcell/=0. The convergence requirement on the atomic forces, dtset%tolmxf, allows an early exit. Otherwise no more than dtset%ntime steps are performed. Returned quantities are xred, and eventually acell and rprim (new ones!). Could see MinPack on netlib.org
COPYRIGHT
Copyright (C) 1998-2018 ABINIT group (DCA, XG, GMR, JCC, SE, FB) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
INPUTS
ab_mover <type(abimover)> : Datatype with all the information needed by the preditor itime : Index of the present iteration ntime : Maximal number of iterations ionmov : (22) Specific kind of BFGS zDEBUG : if true print some debugging information
OUTPUT
SIDE EFFECTS
hist <type(abihist)> : History of positions,forces acell, rprimd, stresses
PARENTS
mover
CHILDREN
fcart2fred,hist2var,lbfgs_destroy,lbfgs_init,metric,mkrdim,var2hist xfh_recover_new,xfpack_f2vout,xfpack_vin2x,xfpack_x2vin
SOURCE
55 #if defined HAVE_CONFIG_H 56 #include "config.h" 57 #endif 58 59 #include "abi_common.h" 60 61 subroutine pred_lbfgs(ab_mover,ab_xfh,forstr,hist,ionmov,itime,zDEBUG,iexit) 62 63 use defs_basis 64 use m_profiling_abi 65 use m_abimover 66 use m_abihist 67 use m_lbfgs 68 69 use m_geometry, only : mkrdim, fcart2fred, metric 70 71 !This section has been created automatically by the script Abilint (TD). 72 !Do not modify the following lines by hand. 73 #undef ABI_FUNC 74 #define ABI_FUNC 'pred_lbfgs' 75 use interfaces_45_geomoptim, except_this_one => pred_lbfgs 76 !End of the abilint section 77 78 implicit none 79 80 !Arguments ------------------------------------ 81 !scalars 82 type(abimover),intent(in) :: ab_mover 83 type(ab_xfh_type),intent(inout) :: ab_xfh 84 type(abihist),intent(inout) :: hist 85 type(abiforstr),intent(in) :: forstr 86 integer,intent(in) :: itime 87 integer,intent(in) :: ionmov 88 integer,intent(in) :: iexit 89 logical,intent(in) :: zDEBUG 90 91 !Local variables------------------------------- 92 !scalars 93 integer :: info,ihist_prev 94 integer :: ndim,cycl_main 95 integer, parameter :: npul=0 96 integer :: ii,jj,kk 97 real(dp),save :: ucvol0 98 real(dp) :: ucvol 99 real(dp) :: etotal 100 real(dp) :: favg 101 102 !arrays 103 real(dp),allocatable :: diag(:) 104 real(dp),allocatable,save :: hessin(:,:),vin(:),vin_prev(:) 105 real(dp),allocatable,save :: vout(:),vout_prev(:) 106 real(dp),allocatable,save ::vinres(:,:),vin1(:,:) 107 real(dp),save :: acell0(3) ! Initial acell 108 real(dp),save :: rprimd0(3,3) ! Initial rprimd 109 real(dp) :: acell(3) 110 real(dp) :: rprimd(3,3),rprim(3,3) 111 real(dp) :: gprimd(3,3) 112 real(dp) :: gmet(3,3) 113 real(dp) :: rmet(3,3) 114 real(dp) :: residual(3,ab_mover%natom),residual_corrected(3,ab_mover%natom) 115 real(dp) :: xred(3,ab_mover%natom) 116 real(dp) :: strten(6) 117 118 !*************************************************************************** 119 !Beginning of executable session 120 !*************************************************************************** 121 122 if(iexit/=0)then 123 call lbfgs_destroy() 124 125 if (allocated(vin)) then 126 ABI_DEALLOCATE(vin) 127 end if 128 if (allocated(vout)) then 129 ABI_DEALLOCATE(vout) 130 end if 131 if (allocated(vin_prev)) then 132 ABI_DEALLOCATE(vin_prev) 133 end if 134 if (allocated(vout_prev)) then 135 ABI_DEALLOCATE(vout_prev) 136 end if 137 if (allocated(vinres)) then 138 ABI_DEALLOCATE(vinres) 139 end if 140 if (allocated(vin1)) then 141 ABI_DEALLOCATE(vin1) 142 end if 143 if (allocated(hessin)) then 144 ABI_DEALLOCATE(hessin) 145 end if 146 return 147 end if 148 149 !write(std_out,*) 'bfgs 01' 150 !########################################################## 151 !### 01. Debugging and Verbose 152 153 if(zDEBUG)then 154 write(std_out,'(a,3a,35a,42a)') ch10,('-',kk=1,3),& 155 & 'Debugging and Verbose for pred_bfgs',('-',kk=1,42) 156 write(std_out,*) 'ionmov: ',ionmov 157 write(std_out,*) 'itime: ',itime 158 end if 159 160 !write(std_out,*) 'bfgs 02' 161 !########################################################## 162 !### 02. Compute the dimension of vectors (ndim) 163 164 ndim=3*ab_mover%natom 165 if(ab_mover%optcell==1 .or.& 166 & ab_mover%optcell==4 .or.& 167 & ab_mover%optcell==5 .or.& 168 & ab_mover%optcell==6) ndim=ndim+1 169 if(ab_mover%optcell==2 .or.& 170 & ab_mover%optcell==3) ndim=ndim+6 171 if(ab_mover%optcell==7 .or.& 172 & ab_mover%optcell==8 .or.& 173 & ab_mover%optcell==9) ndim=ndim+3 174 175 if(zDEBUG) write(std_out,*) 'Dimension of vin, vout and hessian (ndim): ',ndim 176 177 !write(std_out,*) 'bfgs 03' 178 !########################################################## 179 !### 03. Allocate the vectors vin, vout and hessian matrix 180 181 !Notice that vin, vout, etc could be allocated 182 !From a previous dataset with a different ndim 183 if(itime==1)then 184 if (allocated(vin)) then 185 ABI_DEALLOCATE(vin) 186 end if 187 if (allocated(vout)) then 188 ABI_DEALLOCATE(vout) 189 end if 190 if (allocated(vin_prev)) then 191 ABI_DEALLOCATE(vin_prev) 192 end if 193 if (allocated(vout_prev)) then 194 ABI_DEALLOCATE(vout_prev) 195 end if 196 if (allocated(vinres)) then 197 ABI_DEALLOCATE(vinres) 198 end if 199 if (allocated(vin1)) then 200 ABI_DEALLOCATE(vin1) 201 end if 202 if (allocated(hessin)) then 203 ABI_DEALLOCATE(hessin) 204 end if 205 if(npul>1) then 206 ABI_ALLOCATE(vinres,(npul+1,ndim)) 207 ABI_ALLOCATE(vin1,(npul+1,ndim)) 208 end if 209 ABI_ALLOCATE(vin,(ndim)) 210 ABI_ALLOCATE(vout,(ndim)) 211 ABI_ALLOCATE(vin_prev,(ndim)) 212 ABI_ALLOCATE(vout_prev,(ndim)) 213 ABI_ALLOCATE(hessin,(ndim,ndim)) 214 end if 215 216 !write(std_out,*) 'bfgs 04' 217 !########################################################## 218 !### 04. Obtain the present values from the history 219 220 call hist2var(acell,hist,ab_mover%natom,rprimd,xred,zDEBUG) 221 do ii=1,3 222 rprim(ii,1:3)=rprimd(ii,1:3)/acell(1:3) 223 end do 224 225 strten(:)=hist%strten(:,hist%ihist) 226 etotal =hist%etot(hist%ihist) 227 228 !Fill the residual with forces (No preconditioning) 229 !Or the preconditioned forces 230 if (ab_mover%goprecon==0)then 231 call fcart2fred(hist%fcart(:,:,hist%ihist),residual,rprimd,ab_mover%natom) 232 else 233 residual(:,:)= forstr%fred(:,:) 234 end if 235 236 if(zDEBUG)then 237 write (std_out,*) 'residual:' 238 do kk=1,ab_mover%natom 239 write (std_out,*) residual(:,kk) 240 end do 241 write (std_out,*) 'strten:' 242 write (std_out,*) strten(1:3),ch10,strten(4:6) 243 write (std_out,*) 'etotal:' 244 write (std_out,*) etotal 245 end if 246 247 call metric(gmet,gprimd,-1,rmet,rprimd,ucvol) 248 249 !Save initial values 250 if (itime==1)then 251 acell0(:)=acell(:) 252 rprimd0(:,:)=rprimd(:,:) 253 ucvol0=ucvol 254 end if 255 256 !zDEBUG (UCVOL) 257 if(zDEBUG)then 258 write(std_out,*) 'Volume of cell (ucvol):',ucvol 259 end if 260 261 !Get rid of mean force on whole unit cell, but only if no 262 !generalized constraints are in effect 263 residual_corrected(:,:)=residual(:,:) 264 if(ab_mover%nconeq==0)then 265 do ii=1,3 266 if (ii/=3.or.ab_mover%jellslab==0) then 267 favg=sum(residual_corrected(ii,:))/dble(ab_mover%natom) 268 residual_corrected(ii,:)=residual_corrected(ii,:)-favg 269 end if 270 end do 271 end if 272 273 !write(std_out,*) 'bfgs 05' 274 !########################################################## 275 !### 05. Fill the vectors vin and vout 276 277 !Initialize input vectors : first vin, then vout 278 !The values of vin from the previous iteration 279 !should be the same 280 !if (itime==1)then 281 call xfpack_x2vin(acell, acell0, ab_mover%natom, ndim,& 282 & ab_mover%nsym, ab_mover%optcell, rprim, rprimd0,& 283 & ab_mover%symrel, ucvol, ucvol0, vin, xred) 284 !end if 285 286 call xfpack_f2vout(residual_corrected, ab_mover%natom, ndim,& 287 & ab_mover%optcell, ab_mover%strtarget, strten, ucvol,& 288 & vout) 289 290 !write(std_out,*) 'bfgs 06' 291 !########################################################## 292 !### 06. Initialize or update the hessian matrix 293 294 !Initialise the Hessian matrix using gmet 295 if (itime==1)then 296 297 ABI_ALLOCATE(diag,(ndim)) 298 do ii=1,3*ab_mover%natom 299 ! diag(ii) = 1.00_dp / rprimd(MODULO(ii-1,3)+1,MODULO(ii-1,3)+1)**2 300 diag(ii) = gmet(MODULO(ii-1,3)+1,MODULO(ii-1,3)+1) 301 end do 302 if(ab_mover%optcell/=0)then 303 ! These values might lead to too large changes in some cases ... 304 do ii=3*ab_mover%natom+1,ndim 305 diag(ii) = ab_mover%strprecon*30.0_dp/ucvol 306 if(ab_mover%optcell==1) diag(ii) = diag(ii) / three 307 end do 308 end if 309 310 call lbfgs_init(ndim,5,diag) 311 ABI_DEALLOCATE(diag) 312 313 if (ab_mover%restartxf/=0) then 314 315 call xfh_recover_new(ab_xfh,ab_mover,acell,acell0,cycl_main,residual,& 316 & hessin,ndim,rprim,rprimd0,strten,ucvol,ucvol0,vin,& 317 & vin_prev,vout,vout_prev,xred) 318 319 end if 320 321 end if 322 323 !zDEBUG (vin,vout and hessin before prediction) 324 if(zDEBUG)then 325 write(std_out,*) 'Vectors vin and vout and inverse of Hessian (hessin) [before]' 326 write(std_out,*) 'vin:' 327 do ii=1,ndim,3 328 if (ii+2<=ndim)then 329 write(std_out,*) ii,vin(ii:ii+2) 330 else 331 write(std_out,*) ii,vin(ii:ndim) 332 end if 333 end do 334 write(std_out,*) 'vout:' 335 do ii=1,ndim,3 336 if (ii+2<=ndim)then 337 write(std_out,*) ii,vout(ii:ii+2) 338 else 339 write(std_out,*) ii,vout(ii:ndim) 340 end if 341 end do 342 write(std_out,*) 'Inverse Hessian (hessin): ',ndim,'x',ndim 343 do kk=1,ndim 344 do jj=1,ndim,3 345 if (jj+2<=ndim)then 346 write(std_out,*) jj,hessin(jj:jj+2,kk) 347 else 348 write(std_out,*) jj,hessin(jj:ndim,kk) 349 end if 350 end do 351 end do 352 end if 353 354 !write(std_out,*) 'bfgs 07' 355 !########################################################## 356 !### 07. Compute the next values 357 358 vin_prev(:) = vin 359 vout_prev(:) = vout 360 info = lbfgs_execute(vin,etotal,vout) 361 362 !zDEBUG (vin,vout after prediction) 363 if(zDEBUG)then 364 write(std_out,*) 'Vectors vin and vout [after prediction]' 365 write(std_out,*) 'vin_prev:' 366 do ii=1,ndim,3 367 if (ii+2<=ndim)then 368 write(std_out,*) ii,vin_prev(ii:ii+2) 369 else 370 write(std_out,*) ii,vin_prev(ii:ndim) 371 end if 372 end do 373 write(std_out,*) 'vin:' 374 do ii=1,ndim,3 375 if (ii+2<=ndim)then 376 write(std_out,*) ii,vin(ii:ii+2) 377 else 378 write(std_out,*) ii,vin(ii:ndim) 379 end if 380 end do 381 write(std_out,*) 'vout:' 382 do ii=1,ndim,3 383 if (ii+2<=ndim)then 384 write(std_out,*) ii,vout(ii:ii+2) 385 else 386 write(std_out,*) ii,vout(ii:ndim) 387 end if 388 end do 389 end if 390 391 392 !Implement fixing of atoms : put back old values for fixed 393 !components 394 do kk=1,ab_mover%natom 395 do jj=1,3 396 ! Warning : implemented in reduced coordinates 397 if ( ab_mover%iatfix(jj,kk)==1) then 398 vin(jj+(kk-1)*3)=vin_prev(jj+(kk-1)*3) 399 end if 400 end do 401 end do 402 403 404 !write(std_out,*) 'bfgs 08' 405 !########################################################## 406 !### 08. Update the history with the prediction 407 408 !Increase indexes 409 hist%ihist = abihist_findIndex(hist,+1) 410 411 !Transfer vin to xred, acell and rprim 412 call xfpack_vin2x(acell, acell0, ab_mover%natom, ndim,& 413 & ab_mover%nsym, ab_mover%optcell, rprim, rprimd0,& 414 & ab_mover%symrel, ucvol, ucvol0,& 415 & vin, xred) 416 417 if(ab_mover%optcell/=0)then 418 call mkrdim(acell,rprim,rprimd) 419 call metric(gmet,gprimd,-1,rmet,rprimd,ucvol) 420 end if 421 422 !Fill the history with the variables 423 !xcart, xred, acell, rprimd 424 call var2hist(acell,hist,ab_mover%natom,rprimd,xred,zDEBUG) 425 ihist_prev = abihist_findIndex(hist,-1) 426 hist%vel(:,:,hist%ihist)=hist%vel(:,:,ihist_prev) 427 428 if(zDEBUG)then 429 write (std_out,*) 'residual:' 430 do kk=1,ab_mover%natom 431 write (std_out,*) residual(:,kk) 432 end do 433 write (std_out,*) 'strten:' 434 write (std_out,*) strten(1:3),ch10,strten(4:6) 435 write (std_out,*) 'etotal:' 436 write (std_out,*) etotal 437 end if 438 439 end subroutine pred_lbfgs