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fleur
fleur
Commit 7fe131dc authored by Daniel Wortmann's avatar Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop

parents 8ad44b90 ea0757ed
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Showing with 261 additions and 46 deletions
cdn/cdnval.F90
View file @ 7fe131dc
......@@ -540,8 +540,10 @@ CONTAINS
noccbd,n_start,n_end,&
lapw%nmat,lapw%nv,ello,evdu,epar,kveclo,&
lapw%k1,lapw%k2,lapw%k3,bkpt,wk,nbands,eig,zMat)
#ifdef CPP_MPI
! Sinchronizes the RMA operations
if (l_evp) CALL MPI_BARRIER(mpi%mpi_comm,ie)
#endif
!IF (l_evp.AND.(isize.GT.1)) THEN
! eig(1:noccbd) = eig(n_start:n_end)
!ENDIF
......
io/cdn_io.F90
View file @ 7fe131dc
This diff is collapsed.
io/cdn_read.F
View file @ 7fe131dc
......@@ -158,17 +158,6 @@ c
< zmat=zmat)
ENDIF
#ifdef CPP_MPI
! The barrier here is not algorithmically required.
! Nevertheless it improves the performance, presumably because it
! synchronizes the processes and prevent the latency accumulating.
! U.Alekseeva 2015
!Note: this does not work, two problems:
! a) MPI_COMM_WORLD should not be used
! b) Not all processes might reach this point due to k-point parallelization
! call MPI_BARRIER(MPI_COMM_WORLD,mpiierr)
#endif
CALL timestop("cdn_read")
! IF (nbands>neigd) CALL juDFT_error("nbands.GT.neigd",calledby
......
io/cdnpot_io_hdf.F90
View file @ 7fe131dc
......@@ -25,7 +25,7 @@ MODULE m_cdnpot_io_hdf
PUBLIC writePotentialHDF, readPotentialHDF
PUBLIC writeCoreDensityHDF, readCoreDensityHDF
PUBLIC writeCDNHeaderData, writePOTHeaderData
PUBLIC isCoreDensityPresentHDF
PUBLIC isCoreDensityPresentHDF, deleteDensityEntryHDF
PUBLIC isDensityEntryPresentHDF, isPotentialEntryPresentHDF
PUBLIC peekDensityEntryHDF
#endif
......@@ -1196,7 +1196,7 @@ MODULE m_cdnpot_io_hdf
CALL h5dclose_f(neqSetID, hdfError)
dimsInt(:1)=(/atoms%ntype/)
CALL h5dopen_f(groupID, 'jri', nzSetID, hdfError)
CALL h5dopen_f(groupID, 'jri', jriSetID, hdfError)
CALL io_read_integer1(jriSetID,(/1/),dimsInt(:1),atoms%jri)
CALL h5dclose_f(jriSetID, hdfError)
......@@ -1266,7 +1266,8 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE writeDensityHDF(input, fileID, archiveName, densityType, previousDensityIndex,&
starsIndex, latharmsIndex, structureIndex, stepfunctionIndex,&
distance,fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
date,time,distance,fermiEnergy,l_qfix,iter,&
fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
TYPE(t_input), INTENT(IN) :: input
INTEGER(HID_T), INTENT(IN) :: fileID
......@@ -1275,7 +1276,7 @@ MODULE m_cdnpot_io_hdf
INTEGER, INTENT(IN) :: stepfunctionIndex
CHARACTER(LEN=*), INTENT(IN) :: archiveName
INTEGER, INTENT (IN) :: iter
INTEGER, INTENT (IN) :: date, time, iter
REAL, INTENT (IN) :: fermiEnergy, distance
LOGICAL, INTENT (IN) :: l_qfix
......@@ -1507,6 +1508,8 @@ MODULE m_cdnpot_io_hdf
CALL io_write_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
CALL io_write_attint0(archiveID,'spins',input%jspins)
CALL io_write_attint0(archiveID,'iter',iter)
CALL io_write_attint0(archiveID,'date',date)
CALL io_write_attint0(archiveID,'time',time)
CALL io_write_attreal0(archiveID,'distance',distance)
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
......@@ -1798,9 +1801,17 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE writePotentialHDF
SUBROUTINE readDensityHDF(fileID, archiveName, densityType,&
SUBROUTINE readDensityHDF(fileID, input, stars, latharms, atoms, vacuum, oneD,&
archiveName, densityType,&
fermiEnergy,l_qfix,iter,fr,fpw,fz,fzxy,cdom,cdomvz,cdomvxy)
TYPE(t_input),INTENT(IN) :: input
TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_sphhar),INTENT(IN) :: latharms
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_vacuum),INTENT(IN) :: vacuum
TYPE(t_oneD),INTENT(IN) :: oneD
INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: densityType
CHARACTER(LEN=*), INTENT(IN) :: archiveName
......@@ -1927,23 +1938,27 @@ MODULE m_cdnpot_io_hdf
CALL io_read_attreal0(groupID,'fermiEnergy',fermiEnergy)
CALL io_read_attlog0(groupID,'l_qfix',l_qfix)
dimsInt(:4)=(/jmtd,nlhd+1,ntype,jspins/)
fr = 0.0
dimsInt(:4)=(/MIN(jmtd,atoms%jmtd),MIN(nlhd,latharms%nlhd)+1,MIN(ntype,atoms%ntype),MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fr', frSetID, hdfError)
CALL io_read_real4(frSetID,(/1,1,1,1/),dimsInt(:4),fr)
CALL h5dclose_f(frSetID, hdfError)
dimsInt(:3)=(/2,ng3,jspins/)
fpw = CMPLX(0.0,0.0)
dimsInt(:3)=(/2,MIN(ng3,stars%ng3),MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fpw', fpwSetID, hdfError)
CALL io_read_complex2(fpwSetID,(/-1,1,1/),dimsInt(:3),fpw)
CALL h5dclose_f(fpwSetID, hdfError)
IF (l_film) THEN
dimsInt(:3)=(/nmzd,2,jspins/)
fz = 0.0
dimsInt(:3)=(/MIN(nmzd,vacuum%nmzd),2,MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fz', fzSetID, hdfError)
CALL io_read_real3(fzSetID,(/1,1,1/),dimsInt(:3),fz)
CALL h5dclose_f(fzSetID, hdfError)
dimsInt(:5)=(/2,nmzxyd,ng2-1,2,jspins/)
fzxy = CMPLX(0.0,0.0)
dimsInt(:5)=(/2,MIN(nmzxyd,vacuum%nmzxyd),MIN(ng2,stars%ng2)-1,2,MIN(jspins,input%jspins)/)
CALL h5dopen_f(groupID, 'fzxy', fzxySetID, hdfError)
CALL io_read_complex4(fzxySetID,(/-1,1,1,1,1/),dimsInt(:5),fzxy)
CALL h5dclose_f(fzxySetID, hdfError)
......@@ -1952,18 +1967,21 @@ MODULE m_cdnpot_io_hdf
IF((localDensityType.EQ.DENSITY_TYPE_NOCO_IN_const).OR.&
(localDensityType.EQ.DENSITY_TYPE_NOCO_OUT_const)) THEN
dimsInt(:2)=(/2,ng3/)
cdom = CMPLX(0.0,0.0)
dimsInt(:2)=(/2,MIN(ng3,stars%ng3)/)
CALL h5dopen_f(groupID, 'cdom', cdomSetID, hdfError)
CALL io_read_complex1(cdomSetID,(/-1,1/),dimsInt(:2),cdom)
CALL h5dclose_f(cdomSetID, hdfError)
IF (l_film) THEN
dimsInt(:3)=(/2,nmz,nvac/)
cdomvz = CMPLX(0.0,0.0)
dimsInt(:3)=(/2,MIN(nmz,vacuum%nmz),MIN(nvac,vacuum%nvac)/)
CALL h5dopen_f(groupID, 'cdomvz', cdomvzSetID, hdfError)
CALL io_read_complex2(cdomvzSetID,(/-1,1,1/),dimsInt(:3),cdomvz)
CALL h5dclose_f(cdomvzSetID, hdfError)
dimsInt(:4)=(/2,nmzxy,od_nq2-1,nvac/)
cdomvxy = CMPLX(0.0,0.0)
dimsInt(:4)=(/2,MIN(nmzxy,vacuum%nmzxy),MIN(od_nq2,oneD%odi%nq2)-1,MIN(nvac,vacuum%nvac)/)
CALL h5dopen_f(groupID, 'cdomvxy', cdomvxySetID, hdfError)
CALL io_read_complex3(cdomvxySetID,(/-1,1,1,1/),dimsInt(:4),cdomvxy)
CALL h5dclose_f(cdomvxySetID, hdfError)
......@@ -2102,13 +2120,13 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE peekDensityEntryHDF(fileID, archiveName, densityType,&
iter, starsIndex, latharmsIndex, structureIndex,&
stepfunctionIndex, previousDensityIndex, jspins,&
distance, fermiEnergy, l_qfix)
date, time, distance, fermiEnergy, l_qfix)
INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: densityType
CHARACTER(LEN=*), INTENT(IN) :: archiveName
INTEGER, INTENT(OUT) :: iter
INTEGER, INTENT(OUT) :: date, time, iter
INTEGER, INTENT(OUT) :: starsIndex, latharmsIndex, structureIndex, stepfunctionIndex
INTEGER, INTENT(OUT) :: previousDensityIndex, jspins
REAL, INTENT(OUT) :: fermiEnergy, distance
......@@ -2122,7 +2140,7 @@ MODULE m_cdnpot_io_hdf
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
IF(.NOT.l_exist) THEN
CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="peekDensityHDF")
CALL juDFT_error('density archive '//TRIM(ADJUSTL(archiveName))//' does not exist.' ,calledby ="peekDensityEntryHDF")
END IF
localDensityType = densityType
......@@ -2152,13 +2170,13 @@ MODULE m_cdnpot_io_hdf
CASE(DENSITY_TYPE_PRECOND_const)
densityTypeName = '/precond'
CASE DEFAULT
CALL juDFT_error("Unknown density type selected",calledby ="peekDensityHDF")
CALL juDFT_error("Unknown density type selected",calledby ="peekDensityEntryHDF")
END SELECT
groupName = TRIM(ADJUSTL(archiveName))//TRIM(ADJUSTL(densityTypeName))
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
IF(.NOT.l_exist) THEN
CALL juDFT_error('density entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="peekDensityHDF")
CALL juDFT_error('density entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="peekDensityEntryHDF")
END IF
CALL h5gopen_f(fileID, TRIM(ADJUSTL(archiveName)), archiveID, hdfError)
......@@ -2171,6 +2189,8 @@ MODULE m_cdnpot_io_hdf
CALL io_read_attint0(archiveID,'stepfunctionIndex',stepfunctionIndex)
CALL io_read_attint0(archiveID,'spins',jspins)
CALL io_read_attint0(archiveID,'iter',iter)
CALL io_read_attint0(archiveID,'date',date)
CALL io_read_attint0(archiveID,'time',time)
CALL io_read_attreal0(archiveID,'distance',distance)
IF (densityType.NE.DENSITY_TYPE_UNDEFINED_const) THEN
......@@ -2313,6 +2333,26 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE readCoreDensityHDF
LOGICAL FUNCTION deleteDensityEntryHDF(fileID,archiveName)
INTEGER(HID_T), INTENT(IN) :: fileID
CHARACTER(LEN=*), INTENT(IN) :: archiveName
INTEGER :: hdfError
LOGICAL :: l_exist
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(archiveName)))
IF(.NOT.l_exist) THEN
deleteDensityEntryHDF = .FALSE.
RETURN
END IF
CALL h5ldelete_f(fileID, archiveName, hdfError)
deleteDensityEntryHDF = .TRUE.
END FUNCTION deleteDensityEntryHDF
LOGICAL FUNCTION isCoreDensityPresentHDF()
INTEGER(HID_T) :: fileID
......
main/fleur_init.F90
View file @ 7fe131dc
......@@ -503,6 +503,7 @@
IF (mpi%irank.EQ.0) THEN
CALL fleur_info(kpts)
CALL deleteDensities()
END IF
!Finalize the MPI setup
......
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