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
......@@ -237,7 +237,7 @@ CONTAINS
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)
atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,.TRUE.,numSpecies,enpara_temp)
DEALLOCATE(atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF
......
......@@ -53,7 +53,7 @@
INTEGER nel,i,j, nkptOld
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)
INTEGER div(3)
INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
......@@ -415,7 +415,9 @@
nkptOld = kpts%nkpt
latnamTemp = cell%latnam
IF(juDFT_was_argument("-explicit")) THEN
l_explicit = juDFT_was_argument("-explicit")
IF(l_explicit) THEN
! kpts generation
CALL inv3(cell%amat,cell%bmat,cell%omtil)
cell%bmat=tpi_const*cell%bmat
......@@ -467,7 +469,7 @@
& noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
& numSpecies,enpara)
& l_explicit,numSpecies,enpara)
IF(juDFT_was_argument("-explicit")) THEN
sumWeight = 0.0
......
......@@ -22,7 +22,7 @@ SUBROUTINE w_inpXML(&
& noel,namex,relcor,a1,a2,a3,scale,dtild_opt,name_opt,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,l_outFile,filename,&
& numSpecies,enpara)
& l_explicitIn,numSpecies,enpara)
USE m_types
USE m_juDFT
......@@ -53,7 +53,7 @@ SUBROUTINE w_inpXML(&
INTEGER, INTENT (IN) :: div(3)
INTEGER, INTENT (IN) :: atomTypeSpecies(atoms%ntype)
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) :: xmlCoreOccs(2,29,atoms%ntype)
INTEGER, INTENT (IN) :: xmlElectronStates(29,atoms%ntype)
......@@ -132,7 +132,7 @@ SUBROUTINE w_inpXML(&
IF (PRESENT(dtild_opt)) dtild=dtild_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'
kptGamma = l_gamma
......
......@@ -135,7 +135,7 @@
& noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
& numSpecies,enpara)
& .TRUE.,numSpecies,enpara)
DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment