Commit a6f1c328 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents 623e5c31 a7f27c4a
...@@ -147,7 +147,7 @@ CONTAINS ...@@ -147,7 +147,7 @@ CONTAINS
chmom(itype,ispin) = qmtt chmom(itype,ispin) = qmtt
WRITE (6,FMT=8100) itype, (qmtl(l),l=0,3),qmtt WRITE (6,FMT=8100) itype, (qmtl(l),l=0,3),qmtt
WRITE (16,FMT=8100) itype, (qmtl(l),l=0,3),qmtt WRITE (16,FMT=8100) itype, (qmtl(l),l=0,3),qmtt
8100 FORMAT (' -->',i2,2x,4f9.5,2x,f9.5) 8100 FORMAT (' -->',i3,2x,4f9.5,2x,f9.5)
attributes = '' attributes = ''
WRITE(attributes(1),'(i0)') itype WRITE(attributes(1),'(i0)') itype
......
...@@ -294,7 +294,8 @@ CONTAINS ...@@ -294,7 +294,8 @@ CONTAINS
ELSE ELSE
#ifdef CPP_MPI #ifdef CPP_MPI
CALL mingeselle(SUB_COMM,n_size,n_rank,lapw%nv, bbhlp, bb) ! CALL mingeselle(SUB_COMM,n_size,n_rank,lapw%nv, bbhlp, bb)
!
#endif #endif
ENDIF ENDIF
ENDIF ENDIF
......
...@@ -39,6 +39,8 @@ CONTAINS ...@@ -39,6 +39,8 @@ CONTAINS
USE m_bfgs USE m_bfgs
USE m_bfgs0 USE m_bfgs0
USE m_types USE m_types
USE m_rinpXML
USE m_winpXML
IMPLICIT NONE IMPLICIT NONE
TYPE(t_oneD),INTENT(IN) :: oneD TYPE(t_oneD),INTENT(IN) :: oneD
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
...@@ -63,7 +65,54 @@ CONTAINS ...@@ -63,7 +65,54 @@ CONTAINS
TYPE(t_input):: input TYPE(t_input):: input
! temporary variables for XML IO
TYPE(t_input) :: input_temp
TYPE(t_dimension) :: dimension_temp
TYPE(t_atoms) :: atoms_temp
TYPE(t_sphhar) :: sphhar_temp
TYPE(t_cell) :: cell_temp
TYPE(t_stars) :: stars_temp
TYPE(t_sym) :: sym_temp
TYPE(t_noco) :: noco_temp
TYPE(t_vacuum) :: vacuum_temp
TYPE(t_sliceplot) :: sliceplot_temp
TYPE(t_banddos) :: banddos_temp
TYPE(t_obsolete) :: obsolete_temp
TYPE(t_enpara) :: enpara_temp
TYPE(t_xcpot) :: xcpot_temp
TYPE(t_results) :: results_temp
TYPE(t_jij) :: jij_temp
TYPE(t_kpts) :: kpts_temp
TYPE(t_hybrid) :: hybrid_temp
TYPE(t_oneD) :: oneD_temp
LOGICAL :: l_opti_temp
INTEGER :: numSpecies
INTEGER :: div(3)
INTEGER, ALLOCATABLE :: xmlElectronStates(:,:)
INTEGER, ALLOCATABLE :: atomTypeSpecies(:)
INTEGER, ALLOCATABLE :: speciesRepAtomType(:)
REAL, ALLOCATABLE :: xmlCoreOccs(:,:,:)
LOGICAL, ALLOCATABLE :: xmlPrintCoreStates(:,:)
CHARACTER(len=3), ALLOCATABLE :: noel_temp(:)
CHARACTER(len=4) :: namex_temp
CHARACTER(len=12) :: relcor_temp
CHARACTER(LEN=20) :: filename
REAL :: a1_temp(3),a2_temp(3),a3_temp(3)
REAL :: scale_temp, dtild_temp
input=input_in input=input_in
atoms_new=atoms
! na = 1
! DO i = 1,atoms_new%ntype
! IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3)
! DO j = 1,3
! tau0_i(j,i) = atoms_new%taual(j,na)
! END DO
! tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i))
!! CALL cotra0(tau0_i(1,i),tau0(1,i),cell%amat)
! na = na + atoms_new%neq(i)
! END DO
CALL bfgs0(& CALL bfgs0(&
& atoms%ntype,& & atoms%ntype,&
...@@ -96,8 +145,6 @@ CONTAINS ...@@ -96,8 +145,6 @@ CONTAINS
WRITE (6,'(a)') "Des woars!" WRITE (6,'(a)') "Des woars!"
CALL juDFT_end(" GEO Des woars ", 1) ! The 1 is temporarily. Should be mpi%irank. CALL juDFT_end(" GEO Des woars ", 1) ! The 1 is temporarily. Should be mpi%irank.
ELSE ELSE
atoms_new=atoms
na = 0 na = 0
DO itype=1,atoms%ntype DO itype=1,atoms%ntype
tau0_i(:,itype)=MATMUL(cell%bmat,tau0(:,itype)) tau0_i(:,itype)=MATMUL(cell%bmat,tau0(:,itype))
...@@ -126,13 +173,34 @@ CONTAINS ...@@ -126,13 +173,34 @@ CONTAINS
ENDDO ENDDO
ENDDO ENDDO
CALL judft_error("Writing on new input file not implemented in geo") ! CALL judft_error("Writing on new input file not implemented in geo")
! input%l_f = .false. input%l_f = .false.
! CALL rw_inp(& ! CALL rw_inp('W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,&
! & 'W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,& ! cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
! & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,& ! noel,namex,relcor,a1,a2,a3,scale,dtild,name)
! & noel,namex,relcor,a1,a2,a3,scale,dtild,name) IF(input%l_inpXML) THEN
ALLOCATE(noel_temp(1),atomTypeSpecies(1),speciesRepAtomType(1))
ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1))
ALLOCATE(xmlCoreOccs(1,1,1))
CALL r_inpXML(&
atoms_temp,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
banddos_temp,dimension_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,Jij_temp,&
oneD_temp,hybrid_temp,kpts_temp,enpara_temp,sphhar_temp,l_opti_temp,noel_temp,&
namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,scale_temp,dtild_temp,xmlElectronStates,&
xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType)
numSpecies = SIZE(speciesRepAtomType)
filename = 'inp_new.xml'
input_temp%l_f = input%l_f
div(:) = MIN(kpts_temp%nmop(:),1)
CALL w_inpXML(&
& atoms_new,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,&
banddos_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,jij_temp,oneD_temp,hybrid_temp,&
kpts_temp,kpts_temp%nmop,kpts_temp%l_gamma,noel_temp,namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,&
scale_temp,dtild_temp,input_temp%comment,xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,numSpecies,enpara_temp)
DEALLOCATE(noel_temp,atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF
ENDIF ENDIF
RETURN RETURN
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_chkmt MODULE m_chkmt
USE m_juDFT USE m_juDFT
private private
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_constants MODULE m_constants
IMPLICIT NONE IMPLICIT NONE
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_hybridmix MODULE m_hybridmix
IMPLICIT NONE IMPLICIT NONE
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_nmat_rot MODULE m_nmat_rot
! Calculate the Wigner rotation matrices for complex spherical ! Calculate the Wigner rotation matrices for complex spherical
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_od_cylbes MODULE m_od_cylbes
use m_juDFT use m_juDFT
CONTAINS CONTAINS
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_od_phasy MODULE m_od_phasy
CONTAINS CONTAINS
SUBROUTINE od_phasy( SUBROUTINE od_phasy(
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_radflo MODULE m_radflo
USE m_juDFT USE m_juDFT
CONTAINS CONTAINS
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_radsrdn MODULE m_radsrdn
use m_juDFT use m_juDFT
CONTAINS CONTAINS
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_socsym MODULE m_socsym
use m_juDFT use m_juDFT
!-----------------------------------------------------------------------! !-----------------------------------------------------------------------!
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_sort MODULE m_sort
CONTAINS CONTAINS
SUBROUTINE sort( SUBROUTINE sort(
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_sssym MODULE m_sssym
!-----------------------------------------------------------------------! !-----------------------------------------------------------------------!
! tests the compatibility of the symmetry elements with the axis (q) ! ! tests the compatibility of the symmetry elements with the axis (q) !
......
...@@ -401,7 +401,7 @@ ...@@ -401,7 +401,7 @@
!---> evaluate cartesian coordinates of positions !---> evaluate cartesian coordinates of positions
WRITE (6,FMT=8190) atoms%ntype,atoms%nat WRITE (6,FMT=8190) atoms%ntype,atoms%nat
8190 FORMAT (/,/,' number of atom types=',i3,/,& 8190 FORMAT (/,/,' number of atom types=',i3,/,&
& ' total number of atoms=',i2,/,/,t3,'no.',t10,'type',& & ' total number of atoms=',i4,/,/,t3,'no.',t10,'type',&
& t21,'int.-coord.',t49,'cart.coord.',t76,'rmt',t84,& & t21,'int.-coord.',t49,'cart.coord.',t76,'rmt',t84,&
& 'jri',t92,'dx',t98,'lmax',/) & 'jri',t92,'dx',t98,'lmax',/)
na = 0 na = 0
......
...@@ -164,7 +164,7 @@ c-odim modifications due to one-dimensionality, YM ...@@ -164,7 +164,7 @@ c-odim modifications due to one-dimensionality, YM
c+odim c+odim
c listing c listing
WRITE (6,8000) gmax,n3d,n2d,k1d,k2d,k3d WRITE (6,8000) gmax,n3d,n2d,k1d,k2d,k3d
8000 FORMAT (' gmax=',f10.6/' n3d= ',i5/' n2d= ',i5/' k1d= ', 8000 FORMAT (' gmax=',f10.6/' n3d= ',i10/' n2d= ',i5/' k1d= ',
+ i5/' k2d= ',i5/' k3d= ',i5/) + i5/' k2d= ',i5/' k3d= ',i5/)
DEALLOCATE (kv2) DEALLOCATE (kv2)
...@@ -274,8 +274,8 @@ c ...@@ -274,8 +274,8 @@ c
c c
c listing c listing
WRITE (6,8000) gmax,n3d,n2d,k1d,k2d,k3d WRITE (6,8000) gmax,n3d,n2d,k1d,k2d,k3d
8000 FORMAT (' gmax=',f10.6/' n3d= ',i5/' n2d= ',i5/' k1d= ', 8000 FORMAT (' gmax=',f10.6/' n3d= ',i7/' n2d= ',i7/' k1d= ',
+ i5/' k2d= ',i5/' k3d= ',i5/) + i7/' k2d= ',i7/' k3d= ',i7/)
DEALLOCATE (kv3,ig) DEALLOCATE (kv3,ig)
END SUBROUTINE strgn2_dim END SUBROUTINE strgn2_dim
......
...@@ -57,12 +57,13 @@ ...@@ -57,12 +57,13 @@
REAL dx0(atoms%ntype), rmtTemp(atoms%ntype) REAL dx0(atoms%ntype), rmtTemp(atoms%ntype)
INTEGER div(3) INTEGER div(3)
INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype) INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
CHARACTER(len=1) :: ch_rw CHARACTER(len=1) :: ch_rw
CHARACTER(len=4) :: namex CHARACTER(len=4) :: namex
CHARACTER(len=3) :: noel(atoms%ntype) CHARACTER(len=3) :: noel(atoms%ntype)
CHARACTER(len=12) :: relcor CHARACTER(len=12) :: relcor
CHARACTER(len=3) :: latnamTemp CHARACTER(len=3) :: latnamTemp
INTEGER nu,iofile CHARACTER(LEN=20) :: filename
INTEGER nu,iofile
INTEGER iggachk INTEGER iggachk
INTEGER n ,iostat, errorStatus, numSpecies INTEGER n ,iostat, errorStatus, numSpecies
REAL scale,scpos ,zc REAL scale,scpos ,zc
...@@ -428,14 +429,15 @@ ...@@ -428,14 +429,15 @@
IF(errorStatus.NE.0) THEN IF(errorStatus.NE.0) THEN
STOP 'Error: Cannot print out FleurInputSchema.xsd' STOP 'Error: Cannot print out FleurInputSchema.xsd'
END IF END IF
filename = 'inp.xml'
numSpecies = atoms%nat numSpecies = atoms%nat
CALL w_inpXML(& CALL w_inpXML(&
& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,& & atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,& & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
& noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,& & noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& & xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,.FALSE.,numSpecies,& & atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
& enpara) & numSpecies,enpara)
IF(juDFT_was_argument("-explicit")) THEN IF(juDFT_was_argument("-explicit")) THEN
sumWeight = 0.0 sumWeight = 0.0
......
...@@ -21,8 +21,8 @@ SUBROUTINE w_inpXML(& ...@@ -21,8 +21,8 @@ SUBROUTINE w_inpXML(&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,& & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
& noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,& & noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& & xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,l_outFile,numSpecies,& & atomTypeSpecies,speciesRepAtomType,l_outFile,filename,&
& enpara) & numSpecies,enpara)
USE m_types USE m_types
USE m_juDFT_init USE m_juDFT_init
...@@ -61,6 +61,7 @@ SUBROUTINE w_inpXML(& ...@@ -61,6 +61,7 @@ SUBROUTINE w_inpXML(&
CHARACTER(len=3),INTENT(IN) :: noel(atoms%ntypd) CHARACTER(len=3),INTENT(IN) :: noel(atoms%ntypd)
CHARACTER(len=4),INTENT(IN) :: namex CHARACTER(len=4),INTENT(IN) :: namex
CHARACTER(len=12),INTENT(IN):: relcor CHARACTER(len=12),INTENT(IN):: relcor
CHARACTER(LEN=*),INTENT(IN) :: filename
REAL,INTENT(IN),OPTIONAL :: dtild_opt REAL,INTENT(IN),OPTIONAL :: dtild_opt
CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10) CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)
...@@ -155,7 +156,7 @@ SUBROUTINE w_inpXML(& ...@@ -155,7 +156,7 @@ SUBROUTINE w_inpXML(&
CALL openXMLElementNoAttributes('inputData') CALL openXMLElementNoAttributes('inputData')
ELSE ELSE
fileNum = 5 fileNum = 5
OPEN (fileNum,file='inp.xml',form='formatted',status='unknown') OPEN (fileNum,file=TRIM(ADJUSTL(filename)),form='formatted',status='unknown')
REWIND (fileNum) REWIND (fileNum)
WRITE (fileNum,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>' WRITE (fileNum,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
......
...@@ -54,6 +54,7 @@ ...@@ -54,6 +54,7 @@
<xsd:element maxOccurs="unbounded" minOccurs="0" name="coreStates" type="OutCoreStatesType"/> <xsd:element maxOccurs="unbounded" minOccurs="0" name="coreStates" type="OutCoreStatesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="allElectronCharges" type="ChargeDensityType"/> <xsd:element maxOccurs="1" minOccurs="0" name="allElectronCharges" type="ChargeDensityType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="magneticMomentsInMTSpheres" type="MTMagneticMomentsType"/> <xsd:element maxOccurs="1" minOccurs="0" name="magneticMomentsInMTSpheres" type="MTMagneticMomentsType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalForcesOnRepresentativeAtoms" type="OutTotalForcesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalEnergy" type="TotalEnergyType"/> <xsd:element maxOccurs="1" minOccurs="0" name="totalEnergy" type="TotalEnergyType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="densityConvergence" type="DensityConvergenceType"/> <xsd:element maxOccurs="1" minOccurs="0" name="densityConvergence" type="DensityConvergenceType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="timing" type="TimingType"/> <xsd:element maxOccurs="1" minOccurs="0" name="timing" type="TimingType"/>
...@@ -188,6 +189,24 @@ ...@@ -188,6 +189,24 @@
<xsd:attribute name="weight" type="xsd:double" use="required"/> <xsd:attribute name="weight" type="xsd:double" use="required"/>
</xsd:complexType> </xsd:complexType>
<xsd:complexType name="OutTotalForcesType">
<xsd:sequence>
<xsd:element maxOccurs="unbounded" minOccurs="0" name="forceTotal" type="ForceTotalType"/>
</xsd:sequence>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="ForceTotalType">
<xsd:attribute name="atomType" type="xsd:integer" use="required"/>
<xsd:attribute name="x" type="xsd:double" use="required"/>
<xsd:attribute name="y" type="xsd:double" use="required"/>
<xsd:attribute name="z" type="xsd:double" use="required"/>
<xsd:attribute name="F_x" type="xsd:double" use="required"/>
<xsd:attribute name="F_y" type="xsd:double" use="required"/>
<xsd:attribute name="F_z" type="xsd:double" use="required"/>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="TotalEnergyType"> <xsd:complexType name="TotalEnergyType">
<xsd:sequence maxOccurs="unbounded"> <xsd:sequence maxOccurs="unbounded">
<xsd:element maxOccurs="1" minOccurs="0" name="sumOfEigenvalues" type="SumOfEigenvaluesType"/> <xsd:element maxOccurs="1" minOccurs="0" name="sumOfEigenvalues" type="SumOfEigenvaluesType"/>
......
...@@ -64,6 +64,7 @@ ...@@ -64,6 +64,7 @@
COMPLEX :: cdum COMPLEX :: cdum
CHARACTER(len=4) :: namex CHARACTER(len=4) :: namex
CHARACTER(len=12) :: relcor CHARACTER(len=12) :: relcor
CHARACTER(LEN=20) :: filename
REAL :: a1(3),a2(3),a3(3) REAL :: a1(3),a2(3),a3(3)
REAL :: scale, dtild REAL :: scale, dtild
#ifdef CPP_MPI #ifdef CPP_MPI
...@@ -124,14 +125,15 @@ ...@@ -124,14 +125,15 @@
ALLOCATE (results%force_old(3,atoms%ntype)) ALLOCATE (results%force_old(3,atoms%ntype))
results%force(:,:,:) = 0.0 results%force(:,:,:) = 0.0
filename = ''
numSpecies = SIZE(speciesRepAtomType) numSpecies = SIZE(speciesRepAtomType)
CALL w_inpXML(& CALL w_inpXML(&
& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,& & atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,(/1,1,1/),kpts%l_gamma,& & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,(/1,1,1/),kpts%l_gamma,&
& noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,& & noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& & xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,.TRUE.,numSpecies,& & atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
& enpara) & numSpecies,enpara)
DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType) DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs) DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF END IF
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_metrz0 MODULE m_metrz0
use m_juDFT use m_juDFT
c ***************************************************** c *****************************************************
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_stmix MODULE m_stmix
! !
! straight mixing, r.pentcheva, iff, 1996 ! straight mixing, r.pentcheva, iff, 1996
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_umix MODULE m_umix
USE m_juDFT USE m_juDFT
! !
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_mpi_bc_all MODULE m_mpi_bc_all
CONTAINS CONTAINS
SUBROUTINE mpi_bc_all(& SUBROUTINE mpi_bc_all(&
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_mpi_bc_st