Commit 7e2002eb authored by Gregor Michalicek's avatar Gregor Michalicek

Nearly finished changing structure, stars, stepfunction, lattice harmonics in cdn.hdf

- Relaxation of atom positions now works as it should.
- The code also becomes clearer.
parent 25b3a023
...@@ -39,6 +39,7 @@ ...@@ -39,6 +39,7 @@
USE m_dwigner USE m_dwigner
USE m_strgn USE m_strgn
USE m_stepf USE m_stepf
USE m_cdn_io
USE m_mapatom USE m_mapatom
USE m_writegw USE m_writegw
USE m_convn USE m_convn
...@@ -136,6 +137,10 @@ ...@@ -136,6 +137,10 @@
CALL od_mapatom(oneD,atoms,sym,cell) CALL od_mapatom(oneD,atoms,sym,cell)
END IF END IF
! Store structure data
CALL storeStructureIfNew(input, atoms, cell, vacuum, oneD)
!+odim !+odim
IF (input%film.OR.(sym%namgrp.NE.'any ')) THEN IF (input%film.OR.(sym%namgrp.NE.'any ')) THEN
CALL strgn1(stars,sym,atoms, vacuum,sphhar, input,cell,xcpot) CALL strgn1(stars,sym,atoms, vacuum,sphhar, input,cell,xcpot)
......
...@@ -33,6 +33,7 @@ MODULE m_cdn_io ...@@ -33,6 +33,7 @@ MODULE m_cdn_io
PUBLIC readStars, writeStars PUBLIC readStars, writeStars
PUBLIC readStepfunction, writeStepfunction PUBLIC readStepfunction, writeStepfunction
PUBLIC setStartingDensity, readPrevEFermi, deleteDensities PUBLIC setStartingDensity, readPrevEFermi, deleteDensities
PUBLIC storeStructureIfNew
PUBLIC CDN_INPUT_DEN_const, CDN_OUTPUT_DEN_const PUBLIC CDN_INPUT_DEN_const, CDN_OUTPUT_DEN_const
PUBLIC CDN_ARCHIVE_TYPE_CDN1_const, CDN_ARCHIVE_TYPE_NOCO_const PUBLIC CDN_ARCHIVE_TYPE_CDN1_const, CDN_ARCHIVE_TYPE_NOCO_const
PUBLIC CDN_ARCHIVE_TYPE_CDN_const PUBLIC CDN_ARCHIVE_TYPE_CDN_const
...@@ -806,6 +807,7 @@ MODULE m_cdn_io ...@@ -806,6 +807,7 @@ MODULE m_cdn_io
CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, currentStructureIndex) CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, currentStructureIndex)
CALL compareStructure(atoms, vacuum, cell, atomsTemp, vacuumTemp, cellTemp, l_same) CALL compareStructure(atoms, vacuum, cell, atomsTemp, vacuumTemp, cellTemp, l_same)
IF(.NOT.l_same) THEN IF(.NOT.l_same) THEN
currentStructureIndex = currentStructureIndex + 1
l_writeStructure = .TRUE. l_writeStructure = .TRUE.
END IF END IF
END IF END IF
...@@ -855,7 +857,7 @@ MODULE m_cdn_io ...@@ -855,7 +857,7 @@ MODULE m_cdn_io
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
currentStarsIndex = currentStarsIndex + 1 currentStarsIndex = currentStarsIndex + 1
CALL writeStarsHDF(fileID, currentStarsIndex, stars) CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars)
CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
...@@ -904,6 +906,7 @@ MODULE m_cdn_io ...@@ -904,6 +906,7 @@ MODULE m_cdn_io
INTEGER :: mode, ioStatus, ngz,izmin,izmax INTEGER :: mode, ioStatus, ngz,izmin,izmax
LOGICAL :: l_exist, l_same LOGICAL :: l_exist, l_same
INTEGER :: structureIndexTemp
INTEGER :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex INTEGER :: currentStarsIndex,currentLatharmsIndex,currentStructureIndex
INTEGER :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex INTEGER :: currentStepfunctionIndex,readDensityIndex,lastDensityIndex
#ifdef CPP_HDF #ifdef CPP_HDF
...@@ -929,9 +932,12 @@ MODULE m_cdn_io ...@@ -929,9 +932,12 @@ MODULE m_cdn_io
IF (currentStarsIndex.LT.1) THEN IF (currentStarsIndex.LT.1) THEN
mode = CDN_DIRECT_MODE ! (no stars entry found in cdn.hdf file) mode = CDN_DIRECT_MODE ! (no stars entry found in cdn.hdf file)
ELSE ELSE
CALL readStarsHDF(fileID, currentStarsIndex, starsTemp) CALL peekStarsHDF(fileID, currentStarsIndex, structureIndexTemp)
CALL compareStars(stars, starsTemp, l_same) l_same = structureIndexTemp.EQ.currentStructureIndex
WRITE(*,*) 'l_same', l_same IF(l_same) THEN
CALL readStarsHDF(fileID, currentStarsIndex, starsTemp)
CALL compareStars(stars, starsTemp, l_same)
END IF
IF(l_same) THEN IF(l_same) THEN
CALL readStarsHDF(fileID, currentStarsIndex, stars) CALL readStarsHDF(fileID, currentStarsIndex, stars)
ELSE ELSE
...@@ -1028,8 +1034,7 @@ MODULE m_cdn_io ...@@ -1028,8 +1034,7 @@ MODULE m_cdn_io
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
currentStepfunctionIndex = currentStepfunctionIndex + 1 currentStepfunctionIndex = currentStepfunctionIndex + 1
! Note: Since the stepfunction is stored before the structure I add 1 to currentStructureIndex. CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, currentStructureIndex, stars)
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex, currentStructureIndex+1, stars)
CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL writeCDNHeaderData(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
...@@ -1088,19 +1093,9 @@ MODULE m_cdn_io ...@@ -1088,19 +1093,9 @@ MODULE m_cdn_io
#ifdef CPP_HDF #ifdef CPP_HDF
CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,& CALL openCDN_HDF(fileID,currentStarsIndex,currentLatharmsIndex,currentStructureIndex,&
currentStepfunctionIndex,readDensityIndex,lastDensityIndex) currentStepfunctionIndex,readDensityIndex,lastDensityIndex)
starsIndexTemp = -1
IF(currentStepfunctionIndex.GT.0) THEN IF(currentStepfunctionIndex.GT.0) THEN
CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp) CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp)
END IF IF((starsIndexTemp.EQ.currentStarsIndex).AND.(structureIndexTemp.EQ.currentStructureIndex)) THEN
IF(starsIndexTemp.EQ.currentStarsIndex) THEN
CALL readStarsHDF(fileID, starsIndexTemp, starsTemp)
CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, starsTemp)
CALL readStructureHDF(fileID, inputTemp, atomsTemp, cellTemp, vacuumTemp, oneDTemp, structureIndexTemp)
CALL compareStars(stars, starsTemp, l_same)
CALL compareStructure(atoms, vacuum, cell, atomsTemp, vacuumTemp, cellTemp, l_sameTemp)
l_same = l_same.AND.l_sameTemp
IF (l_same) THEN
CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, stars) CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, stars)
ELSE ELSE
mode = CDN_STREAM_MODE ! No adequate stepfunction entry found. Fall back to other IO modes. mode = CDN_STREAM_MODE ! No adequate stepfunction entry found. Fall back to other IO modes.
......
...@@ -132,6 +132,7 @@ MODULE m_cdnpot_io_common ...@@ -132,6 +132,7 @@ MODULE m_cdnpot_io_common
TYPE(t_cell) :: cellTemp TYPE(t_cell) :: cellTemp
TYPE(t_oneD) :: oneDTemp TYPE(t_oneD) :: oneDTemp
INTEGER :: starsIndexTemp, structureIndexTemp
LOGICAL :: l_same, l_writeAll LOGICAL :: l_same, l_writeAll
l_storeIndices = .FALSE. l_storeIndices = .FALSE.
...@@ -155,27 +156,35 @@ MODULE m_cdnpot_io_common ...@@ -155,27 +156,35 @@ MODULE m_cdnpot_io_common
IF (currentStarsIndex.EQ.0) THEN IF (currentStarsIndex.EQ.0) THEN
currentStarsIndex = 1 currentStarsIndex = 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, stars) CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars)
ELSE ELSE
CALL readStarsHDF(fileID, currentStarsIndex, starsTemp) CALL peekStarsHDF(fileID, currentStarsIndex, structureIndexTemp)
CALL compareStars(stars, starsTemp, l_same) l_same = structureIndexTemp.EQ.currentStructureIndex
IF(l_same) THEN
CALL readStarsHDF(fileID, currentStarsIndex, starsTemp)
CALL compareStars(stars, starsTemp, l_same)
END IF
IF((.NOT.l_same).OR.l_writeAll) THEN IF((.NOT.l_same).OR.l_writeAll) THEN
currentStarsIndex = currentStarsIndex + 1 currentStarsIndex = currentStarsIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeStarsHDF(fileID, currentStarsIndex, stars) CALL writeStarsHDF(fileID, currentStarsIndex, currentStructureIndex, stars)
END IF END IF
END IF END IF
IF (currentLatharmsIndex.EQ.0) THEN IF (currentLatharmsIndex.EQ.0) THEN
currentLatharmsIndex = 1 currentLatharmsIndex = 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeLatharmsHDF(fileID, currentLatharmsIndex, latharms) CALL writeLatharmsHDF(fileID, currentLatharmsIndex, currentStructureIndex, latharms)
ELSE ELSE
CALL readLatharmsHDF(fileID, currentLatharmsIndex, latharmsTemp) CALL peekLatharmsHDF(fileID, currentLatharmsIndex, structureIndexTemp)
CALL compareLatharms(latharms, latharmsTemp, l_same) l_same = structureIndexTemp.EQ.currentStructureIndex
IF(l_same) THEN
CALL readLatharmsHDF(fileID, currentLatharmsIndex, latharmsTemp)
CALL compareLatharms(latharms, latharmsTemp, l_same)
END IF
IF((.NOT.l_same).OR.l_writeAll) THEN IF((.NOT.l_same).OR.l_writeAll) THEN
currentLatharmsIndex = currentLatharmsIndex + 1 currentLatharmsIndex = currentLatharmsIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
CALL writeLatharmsHDF(fileID, currentLatharmsIndex, latharms) CALL writeLatharmsHDF(fileID, currentLatharmsIndex, currentStructureIndex, latharms)
END IF END IF
END IF END IF
IF(currentStepfunctionIndex.EQ.0) THEN IF(currentStepfunctionIndex.EQ.0) THEN
...@@ -184,8 +193,12 @@ MODULE m_cdnpot_io_common ...@@ -184,8 +193,12 @@ MODULE m_cdnpot_io_common
CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex,& CALL writeStepfunctionHDF(fileID, currentStepfunctionIndex, currentStarsIndex,&
currentStructureIndex, stars) currentStructureIndex, stars)
ELSE ELSE
CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, starsTemp) CALL peekStepfunctionHDF(fileID, currentStepfunctionIndex, starsIndexTemp, structureIndexTemp)
CALL compareStepfunctions(stars, starsTemp, l_same) l_same = (starsIndexTemp.EQ.currentStarsIndex).AND.(structureIndexTemp.EQ.currentStructureIndex)
IF(l_same) THEN
CALL readStepfunctionHDF(fileID, currentStepfunctionIndex, starsTemp)
CALL compareStepfunctions(stars, starsTemp, l_same)
END IF
IF((.NOT.l_same).OR.l_writeAll) THEN IF((.NOT.l_same).OR.l_writeAll) THEN
currentStepfunctionIndex = currentStepfunctionIndex + 1 currentStepfunctionIndex = currentStepfunctionIndex + 1
l_storeIndices = .TRUE. l_storeIndices = .TRUE.
......
...@@ -17,8 +17,8 @@ MODULE m_cdnpot_io_hdf ...@@ -17,8 +17,8 @@ MODULE m_cdnpot_io_hdf
PRIVATE PRIVATE
#ifdef CPP_HDF #ifdef CPP_HDF
PUBLIC openCDN_HDF, openPOT_HDF, closeCDNPOT_HDF PUBLIC openCDN_HDF, openPOT_HDF, closeCDNPOT_HDF
PUBLIC writeStarsHDF, readStarsHDF PUBLIC writeStarsHDF, readStarsHDF, peekStarsHDF
PUBLIC writeLatharmsHDF, readLatharmsHDF PUBLIC writeLatharmsHDF, readLatharmsHDF, peekLatharmsHDF
PUBLIC writeStructureHDF, readStructureHDF PUBLIC writeStructureHDF, readStructureHDF
PUBLIC writeStepfunctionHDF, readStepfunctionHDF, peekStepfunctionHDF PUBLIC writeStepfunctionHDF, readStepfunctionHDF, peekStepfunctionHDF
PUBLIC writeDensityHDF, readDensityHDF PUBLIC writeDensityHDF, readDensityHDF
...@@ -221,10 +221,10 @@ MODULE m_cdnpot_io_hdf ...@@ -221,10 +221,10 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE writePOTHeaderData END SUBROUTINE writePOTHeaderData
SUBROUTINE writeStarsHDF(fileID, starsIndex, stars) SUBROUTINE writeStarsHDF(fileID, starsIndex, structureIndex, stars)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: starsIndex INTEGER, INTENT(IN) :: starsIndex, structureIndex
TYPE(t_stars), INTENT(IN) :: stars TYPE(t_stars), INTENT(IN) :: stars
INTEGER(HID_T) :: groupID INTEGER(HID_T) :: groupID
...@@ -262,6 +262,8 @@ MODULE m_cdnpot_io_hdf ...@@ -262,6 +262,8 @@ MODULE m_cdnpot_io_hdf
ft2_gf_dim = SIZE(stars%ft2_gfx,1) ft2_gf_dim = SIZE(stars%ft2_gfx,1)
CALL io_write_attint0(groupID,'structureIndex',structureIndex)
CALL io_write_attreal0(groupID,'gmax',stars%gmax) CALL io_write_attreal0(groupID,'gmax',stars%gmax)
CALL io_write_attreal0(groupID,'gmaxInit',stars%gmaxInit) CALL io_write_attreal0(groupID,'gmaxInit',stars%gmaxInit)
CALL io_write_attint0(groupID,'ng3',stars%ng3) CALL io_write_attint0(groupID,'ng3',stars%ng3)
...@@ -593,6 +595,31 @@ MODULE m_cdnpot_io_hdf ...@@ -593,6 +595,31 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE readStarsHDF END SUBROUTINE readStarsHDF
SUBROUTINE peekStarsHDF(fileID, starsIndex, structureIndex)
INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: starsIndex
INTEGER, INTENT(OUT) :: structureIndex
INTEGER(HID_T) :: groupID
INTEGER :: hdfError
CHARACTER(LEN=30) :: groupName
LOGICAL :: l_exist
WRITE(groupname,'(a,i0)') '/stars-', starsIndex
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
IF (.NOT.l_exist) THEN
CALL juDFT_error('stars entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readStarsHDF")
END IF
CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
CALL io_read_attint0(groupID,'structureIndex',structureIndex)
CALL h5gclose_f(groupID, hdfError)
END SUBROUTINE peekStarsHDF
SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars) SUBROUTINE writeStepfunctionHDF(fileID, stepfunctionIndex, starsIndex, structureIndex, stars)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
...@@ -734,10 +761,10 @@ MODULE m_cdnpot_io_hdf ...@@ -734,10 +761,10 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE peekStepfunctionHDF END SUBROUTINE peekStepfunctionHDF
SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, latharms) SUBROUTINE writeLatharmsHDF(fileID, latharmsIndex, structureIndex, latharms)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: latharmsIndex INTEGER, INTENT(IN) :: latharmsIndex, structureIndex
TYPE(t_sphhar), INTENT(IN) :: latharms TYPE(t_sphhar), INTENT(IN) :: latharms
INTEGER :: hdfError INTEGER :: hdfError
...@@ -762,6 +789,7 @@ MODULE m_cdnpot_io_hdf ...@@ -762,6 +789,7 @@ MODULE m_cdnpot_io_hdf
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError) CALL h5gcreate_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
CALL io_write_attint0(groupID,'structureIndex',structureIndex)
CALL io_write_attint0(groupID,'ntypsd',latharms%ntypsd) CALL io_write_attint0(groupID,'ntypsd',latharms%ntypsd)
CALL io_write_attint0(groupID,'memd',latharms%memd) CALL io_write_attint0(groupID,'memd',latharms%memd)
CALL io_write_attint0(groupID,'nlhd',latharms%nlhd) CALL io_write_attint0(groupID,'nlhd',latharms%nlhd)
...@@ -877,6 +905,31 @@ MODULE m_cdnpot_io_hdf ...@@ -877,6 +905,31 @@ MODULE m_cdnpot_io_hdf
END SUBROUTINE readLatharmsHDF END SUBROUTINE readLatharmsHDF
SUBROUTINE peekLatharmsHDF(fileID, latharmsIndex, structureIndex)
INTEGER(HID_T), INTENT(IN) :: fileID
INTEGER, INTENT(IN) :: latharmsIndex
INTEGER, INTENT(OUT) :: structureIndex
INTEGER(HID_T) :: groupID
INTEGER :: hdfError
CHARACTER(LEN=30) :: groupName
LOGICAL :: l_exist
WRITE(groupname,'(a,i0)') '/latharms-', latharmsIndex
l_exist = io_groupexists(fileID,TRIM(ADJUSTL(groupName)))
IF (.NOT.l_exist) THEN
CALL juDFT_error('latharms entry '//TRIM(ADJUSTL(groupName))//' does not exist.' ,calledby ="readLatharmsHDF")
END IF
CALL h5gopen_f(fileID, TRIM(ADJUSTL(groupName)), groupID, hdfError)
CALL io_read_attint0(groupID,'structureIndex',structureIndex)
CALL h5gclose_f(groupID, hdfError)
END SUBROUTINE peekLatharmsHDF
SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, structureIndex) SUBROUTINE writeStructureHDF(fileID, input, atoms, cell, vacuum, oneD, structureIndex)
INTEGER(HID_T), INTENT(IN) :: fileID INTEGER(HID_T), INTENT(IN) :: fileID
...@@ -2095,6 +2148,7 @@ MODULE m_cdnpot_io_hdf ...@@ -2095,6 +2148,7 @@ MODULE m_cdnpot_io_hdf
DEALLOCATE(cdomvzTemp) DEALLOCATE(cdomvzTemp)
cdomvxy = CMPLX(0.0,0.0) cdomvxy = CMPLX(0.0,0.0)
! No change in od_nq2 allowed at the moment!
ALLOCATE(cdomvxyTemp(nmzxy,od_nq2-1,nvac)) ALLOCATE(cdomvxyTemp(nmzxy,od_nq2-1,nvac))
dimsInt(:4)=(/2,nmzxy,od_nq2-1,nvac/) dimsInt(:4)=(/2,nmzxy,od_nq2-1,nvac/)
CALL h5dopen_f(groupID, 'cdomvxy', cdomvxySetID, hdfError) CALL h5dopen_f(groupID, 'cdomvxy', cdomvxySetID, hdfError)
......
...@@ -51,6 +51,7 @@ SUBROUTINE r_inpXML(& ...@@ -51,6 +51,7 @@ SUBROUTINE r_inpXML(&
USE m_prpqfft USE m_prpqfft
USE m_prpxcfft USE m_prpxcfft
USE m_stepf USE m_stepf
USE m_cdn_io
USE m_convn USE m_convn
USE m_efield USE m_efield
USE m_writegw USE m_writegw
...@@ -2243,6 +2244,11 @@ SUBROUTINE r_inpXML(& ...@@ -2243,6 +2244,11 @@ SUBROUTINE r_inpXML(&
oneD%pgft1y(0:1),oneD%pgft1yy(0:1)) oneD%pgft1y(0:1),oneD%pgft1yy(0:1))
END IF END IF
oneD%odd%nq2 = oneD%odd%n2d oneD%odd%nq2 = oneD%odd%n2d
oneD%odi%nq2 = oneD%odd%nq2
! Store structure data
CALL storeStructureIfNew(input, atoms, cell, vacuum, oneD)
! Generate stars ! Generate stars
......
...@@ -286,6 +286,7 @@ ...@@ -286,6 +286,7 @@
& oneD%pgft1y(0:1),oneD%pgft1yy(0:1)) & oneD%pgft1y(0:1),oneD%pgft1yy(0:1))
ENDIF ENDIF
oneD%odd%nq2 = oneD%odd%n2d oneD%odd%nq2 = oneD%odd%n2d
oneD%odi%nq2 = oneD%odd%nq2
!-odim !-odim
!+t3e !+t3e
INQUIRE(file="cdn1",exist=l_opti) INQUIRE(file="cdn1",exist=l_opti)
...@@ -332,6 +333,7 @@ ...@@ -332,6 +333,7 @@
oneD%odg%pgfxx => oneD%pgft1xx ; oneD%odg%pgfyy => oneD%pgft1yy ; oneD%odg%pgfxy => oneD%pgft1xy oneD%odg%pgfxx => oneD%pgft1xx ; oneD%odg%pgfyy => oneD%pgft1yy ; oneD%odg%pgfxy => oneD%pgft1xy
!+odim !+odim
! !
#ifdef CPP_MPI #ifdef CPP_MPI
CALL MPI_BCAST(l_opti,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(l_opti,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
CALL MPI_BCAST(noco%l_noco,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr) CALL MPI_BCAST(noco%l_noco,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
...@@ -406,7 +408,6 @@ ...@@ -406,7 +408,6 @@
ENDDO ENDDO
ENDDO ENDDO
jij%qn = 0.0 jij%qn = 0.0
!-t3e !-t3e
!-odim !-odim
...@@ -446,7 +447,6 @@ ...@@ -446,7 +447,6 @@
ENDIF ENDIF
!--- J> !--- J>
IF( sym%invs .OR. noco%l_soc ) THEN IF( sym%invs .OR. noco%l_soc ) THEN
sym%nsym = sym%nop sym%nsym = sym%nop
ELSE ELSE
......
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