Commit 22479a92 authored by Gregor Michalicek's avatar Gregor Michalicek

Write out "explicit" out.xml file in geo.f90

Not writing out the explicit version of the file could
lead to problems, e.g., dependence on a non-existing
sym.out file.
parent 9c479e7d
...@@ -57,7 +57,7 @@ CONTAINS ...@@ -57,7 +57,7 @@ CONTAINS
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER i,j,na ,istep0,istep,itype,jop,ieq INTEGER i,j,na ,istep0,istep,itype,jop,ieq
LOGICAL lconv LOGICAL lconv
TYPE(t_atoms) :: atoms_new TYPE(t_atoms) :: atoms_new
! .. ! ..
! .. Local Arrays .. ! .. Local Arrays ..
...@@ -237,7 +237,7 @@ CONTAINS ...@@ -237,7 +237,7 @@ CONTAINS
banddos_temp,cell_temp,sym_temp,xcpot_temp,noco_temp,jij_temp,oneD_temp,hybrid_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,& 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,& scale_temp,dtild_temp,input_temp%comment,xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,numSpecies,enpara_temp) atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,.TRUE.,numSpecies,enpara_temp)
DEALLOCATE(atomTypeSpecies,speciesRepAtomType) DEALLOCATE(atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs) DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF END IF
......
...@@ -53,7 +53,7 @@ ...@@ -53,7 +53,7 @@
INTEGER nel,i,j, nkptOld INTEGER nel,i,j, nkptOld
REAL kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight REAL kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
LOGICAL l_test,l_gga,l_exists LOGICAL l_test,l_gga,l_exists, l_explicit
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)
...@@ -415,7 +415,9 @@ ...@@ -415,7 +415,9 @@
nkptOld = kpts%nkpt nkptOld = kpts%nkpt
latnamTemp = cell%latnam latnamTemp = cell%latnam
IF(juDFT_was_argument("-explicit")) THEN l_explicit = juDFT_was_argument("-explicit")
IF(l_explicit) THEN
! kpts generation ! kpts generation
CALL inv3(cell%amat,cell%bmat,cell%omtil) CALL inv3(cell%amat,cell%bmat,cell%omtil)
cell%bmat=tpi_const*cell%bmat cell%bmat=tpi_const*cell%bmat
...@@ -467,7 +469,7 @@ ...@@ -467,7 +469,7 @@
& 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.,filename,& & atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
& numSpecies,enpara) & l_explicit,numSpecies,enpara)
IF(juDFT_was_argument("-explicit")) THEN IF(juDFT_was_argument("-explicit")) THEN
sumWeight = 0.0 sumWeight = 0.0
......
...@@ -22,7 +22,7 @@ SUBROUTINE w_inpXML(& ...@@ -22,7 +22,7 @@ SUBROUTINE w_inpXML(&
& 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,filename,& & atomTypeSpecies,speciesRepAtomType,l_outFile,filename,&
& numSpecies,enpara) & l_explicitIn,numSpecies,enpara)
USE m_types USE m_types
USE m_juDFT USE m_juDFT
...@@ -53,7 +53,7 @@ SUBROUTINE w_inpXML(& ...@@ -53,7 +53,7 @@ SUBROUTINE w_inpXML(&
INTEGER, INTENT (IN) :: div(3) INTEGER, INTENT (IN) :: div(3)
INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype) INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
INTEGER, INTENT (IN) :: speciesRepAtomType(numSpecies) INTEGER, INTENT (IN) :: speciesRepAtomType(numSpecies)
LOGICAL, INTENT (IN) :: l_gamma, l_outFile LOGICAL, INTENT (IN) :: l_gamma, l_outFile, l_explicitIn
REAL, INTENT (IN) :: a1(3),a2(3),a3(3),scale REAL, INTENT (IN) :: a1(3),a2(3),a3(3),scale
REAL, INTENT (IN) :: xmlCoreOccs(2,29,atoms%ntype) REAL, INTENT (IN) :: xmlCoreOccs(2,29,atoms%ntype)
INTEGER, INTENT (IN) :: xmlElectronStates(29,atoms%ntype) INTEGER, INTENT (IN) :: xmlElectronStates(29,atoms%ntype)
...@@ -132,7 +132,7 @@ SUBROUTINE w_inpXML(& ...@@ -132,7 +132,7 @@ SUBROUTINE w_inpXML(&
IF (PRESENT(dtild_opt)) dtild=dtild_opt IF (PRESENT(dtild_opt)) dtild=dtild_opt
IF (PRESENT(name_opt)) name=name_opt IF (PRESENT(name_opt)) name=name_opt
l_explicit = juDFT_was_argument("-explicit").OR.l_outFile l_explicit = l_explicitIn.OR.l_outFile
symFilename = 'sym.out' symFilename = 'sym.out'
kptGamma = l_gamma kptGamma = l_gamma
......
...@@ -135,7 +135,7 @@ ...@@ -135,7 +135,7 @@
& 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.,filename,& & atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
& numSpecies,enpara) & .TRUE.,numSpecies,enpara)
DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType) DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs) DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF END IF
......
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