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Commit bf74a351 authored by Miriam Hinzen's avatar Miriam Hinzen
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corrected placement of distance calculation

parent 9fa2afad
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Showing with 73 additions and 63 deletions
main/mix.F90
View file @ bf74a351
......@@ -169,6 +169,62 @@ contains
call metric( cell, atoms, vacuum, sphhar, input, noco, stars, sym, oneD, &
mmap, nmaph, mapmt, mapvac2, fsm, fmMet, l_pot )
!calculate the distance of charge densities for each spin
IF(hybrid%l_calhf) THEN
CALL openXMLElement('densityConvergence',(/'units ','comment'/),(/'me/bohr^3','HF '/))
ELSE
CALL openXMLElement('densityConvergence',(/'units'/),(/'me/bohr^3'/))
END IF
DO js = 1,input%jspins
dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, fmMet(nmaph*(js-1)+1),1)
attributes = ''
WRITE(attributes(1),'(i0)') js
WRITE(attributes(2),'(f20.10)') 1000*SQRT(ABS(dist(js)/cell%vol))
CALL writeXMLElementForm('chargeDensity',(/'spin ','distance'/),attributes,reshape((/4,8,1,20/),(/2,2/)))
IF( hybrid%l_calhf ) THEN
WRITE (16,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
WRITE ( 6,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
ELSE
WRITE (16,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
WRITE ( 6,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
END IF
END DO
IF (noco%l_noco) dist(6) = CPP_BLAS_sdot((nmap-2*nmaph), fsm(nmaph*2+1),1,fmMet(nmaph*2+1),1)
IF (noco%l_noco) WRITE (6,FMT=7900) 3,inDen%iter,1000*SQRT(ABS(dist(6)/cell%vol))
!calculate the distance of total charge and spin density
!|rho/m(o) - rho/m(i)| = |rh1(o) -rh1(i)|+ |rh2(o) -rh2(i)| +/_
! +/_2<rh2(o) -rh2(i)|rh1(o) -rh1(i)>
IF (input%jspins.EQ.2) THEN
dist(3) = CPP_BLAS_sdot(nmaph,fsm,1,fmMet(nmaph+1),1)
dist(4) = dist(1) + dist(2) + 2.0e0*dist(3)
dist(5) = dist(1) + dist(2) - 2.0e0*dist(3)
CALL writeXMLElementFormPoly('overallChargeDensity',(/'distance'/),&
(/1000*SQRT(ABS(dist(4)/cell%vol))/),reshape((/10,20/),(/1,2/)))
CALL writeXMLElementFormPoly('spinDensity',(/'distance'/),&
(/1000*SQRT(ABS(dist(5)/cell%vol))/),reshape((/19,20/),(/1,2/)))
IF( hybrid%l_calhf ) THEN
WRITE (16,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE (16,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
WRITE ( 6,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE ( 6,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
ELSE
WRITE (16,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE (16,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
WRITE ( 6,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE ( 6,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
END IF
!dist/vol should always be >= 0 ,
!but for dist=0 numerically you might obtain dist/vol < 0
!(e.g. when calculating non-magnetic systems with jspins=2).
END IF
results%last_distance=maxval(1000*SQRT(ABS(dist/cell%vol)))
DEALLOCATE (smMet,fmMet)
CALL closeXMLElement('densityConvergence')
end if MPI0_a
! KERKER PRECONDITIONER
......@@ -182,8 +238,14 @@ contains
#ifdef CPP_MPI
call mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, resDen )
#endif
! if ( .not. input%film ) then
call vgen_coulomb( 1, mpi, dimension, oneD, input, field, vacuum, sym, stars, cell, &
sphhar, atoms, resDen, vYukawa )
! else
! vYukawa%iter = resDen%iter
! call VYukawaFilm( stars, vacuum, cell, sym, input, mpi, atoms, sphhar, dimension, oneD, resDen, ispin, &
! vYukawa )
! end if
end if
MPI0_c: if( mpi%irank == 0 ) then
if( input%preconditioning_param /= 0 ) then
......@@ -223,68 +285,7 @@ contains
inDen%mmpMat = CMPLX(0.0,0.0)
CALL brysh2(input,stars,atoms,sphhar,noco,vacuum,sym,sm,oneD,inDen)
!calculate the distance of charge densities...
!induce metric in fsm use sm as an output array: |sm> = w |fsm>
! CALL metric(cell,atoms,vacuum,sphhar,input,noco,stars,sym,oneD,&
! mmap,nmaph,mapmt,mapvac2,fsm, sm)
!calculate the charge density distance for each spin
IF(hybrid%l_calhf) THEN
CALL openXMLElement('densityConvergence',(/'units ','comment'/),(/'me/bohr^3','HF '/))
ELSE
CALL openXMLElement('densityConvergence',(/'units'/),(/'me/bohr^3'/))
END IF
DO js = 1,input%jspins
dist(js) = CPP_BLAS_sdot(nmaph,fsm(nmaph*(js-1)+1),1, fmMet(nmaph*(js-1)+1),1)
attributes = ''
WRITE(attributes(1),'(i0)') js
WRITE(attributes(2),'(f20.10)') 1000*SQRT(ABS(dist(js)/cell%vol))
CALL writeXMLElementForm('chargeDensity',(/'spin ','distance'/),attributes,reshape((/4,8,1,20/),(/2,2/)))
IF( hybrid%l_calhf ) THEN
WRITE (16,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
WRITE ( 6,FMT=7901) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
ELSE
WRITE (16,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
WRITE ( 6,FMT=7900) js,inDen%iter,1000*SQRT(ABS(dist(js)/cell%vol))
END IF
END DO
IF (noco%l_noco) dist(6) = CPP_BLAS_sdot((nmap-2*nmaph), fsm(nmaph*2+1),1,fmMet(nmaph*2+1),1)
IF (noco%l_noco) WRITE (6,FMT=7900) 3,inDen%iter,1000*SQRT(ABS(dist(6)/cell%vol))
!calculate the distance of total charge and spin density
!|rho/m(o) - rho/m(i)| = |rh1(o) -rh1(i)|+ |rh2(o) -rh2(i)| +/_
! +/_2<rh2(o) -rh2(i)|rh1(o) -rh1(i)>
IF (input%jspins.EQ.2) THEN
dist(3) = CPP_BLAS_sdot(nmaph,fsm,1,fmMet(nmaph+1),1)
dist(4) = dist(1) + dist(2) + 2.0e0*dist(3)
dist(5) = dist(1) + dist(2) - 2.0e0*dist(3)
CALL writeXMLElementFormPoly('overallChargeDensity',(/'distance'/),&
(/1000*SQRT(ABS(dist(4)/cell%vol))/),reshape((/10,20/),(/1,2/)))
CALL writeXMLElementFormPoly('spinDensity',(/'distance'/),&
(/1000*SQRT(ABS(dist(5)/cell%vol))/),reshape((/19,20/),(/1,2/)))
IF( hybrid%l_calhf ) THEN
WRITE (16,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE (16,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
WRITE ( 6,FMT=8001) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE ( 6,FMT=8011) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
ELSE
WRITE (16,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE (16,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
WRITE ( 6,FMT=8000) inDen%iter,1000*SQRT(ABS(dist(4)/cell%vol))
WRITE ( 6,FMT=8010) inDen%iter,1000*SQRT(ABS(dist(5)/cell%vol))
END IF
!dist/vol should always be >= 0 ,
!but for dist=0 numerically you might obtain dist/vol < 0
!(e.g. when calculating non-magnetic systems with jspins=2).
END IF
results%last_distance=maxval(1000*SQRT(ABS(dist/cell%vol)))
DEALLOCATE (sm,fsm,smMet,fmMet)
CALL closeXMLElement('densityConvergence')
DEALLOCATE (sm,fsm)
!fix charge of the new density
CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,inDen,noco%l_noco,.FALSE.,.false., fix)
......@@ -315,6 +316,15 @@ contains
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
1,results%last_distance,results%ef,.TRUE.,inDen)
#ifdef CPP_HDF
IF (judft_was_argument("-last_extra")) THEN
CALL system("rm cdn_last.hdf")
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
1,results%last_distance,results%ef,.TRUE.,inDen,'cdn_last')
END IF
#endif
inDen%iter = inDen%iter + 1
7900 FORMAT (/,'----> distance of charge densities for spin ',i2,' it=',i5,':',f13.6,' me/bohr**3')
......
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