Commit 558f834b authored by Gregor Michalicek's avatar Gregor Michalicek

Move input postprocessing out of r_inpXML

This is the first step to enable the parallelization for parts of this code
as it is provided by Uliana.
parent 908cf656
...@@ -70,7 +70,6 @@ CONTAINS ...@@ -70,7 +70,6 @@ CONTAINS
TYPE(t_input) :: input_temp TYPE(t_input) :: input_temp
TYPE(t_dimension) :: dimension_temp TYPE(t_dimension) :: dimension_temp
TYPE(t_atoms) :: atoms_temp TYPE(t_atoms) :: atoms_temp
TYPE(t_sphhar) :: sphhar_temp
TYPE(t_cell) :: cell_temp TYPE(t_cell) :: cell_temp
TYPE(t_stars) :: stars_temp TYPE(t_stars) :: stars_temp
TYPE(t_sym) :: sym_temp TYPE(t_sym) :: sym_temp
...@@ -86,7 +85,7 @@ CONTAINS ...@@ -86,7 +85,7 @@ CONTAINS
TYPE(t_kpts) :: kpts_temp TYPE(t_kpts) :: kpts_temp
TYPE(t_hybrid) :: hybrid_temp TYPE(t_hybrid) :: hybrid_temp
TYPE(t_oneD) :: oneD_temp TYPE(t_oneD) :: oneD_temp
LOGICAL :: l_opti_temp LOGICAL :: l_kpts_temp, l_gga_temp
INTEGER :: numSpecies INTEGER :: numSpecies
INTEGER :: div(3) INTEGER :: div(3)
INTEGER, ALLOCATABLE :: xmlElectronStates(:,:) INTEGER, ALLOCATABLE :: xmlElectronStates(:,:)
...@@ -234,9 +233,9 @@ CONTAINS ...@@ -234,9 +233,9 @@ CONTAINS
ALLOCATE(xmlCoreOccs(1,1,1)) ALLOCATE(xmlCoreOccs(1,1,1))
CALL r_inpXML(atoms_temp,obsolete_temp,vacuum_temp,input_temp,stars_temp,sliceplot_temp,& 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,& 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,& oneD_temp,hybrid_temp,kpts_temp,enpara_temp,noel_temp,&
namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,scale_temp,dtild_temp,xmlElectronStates,& namex_temp,relcor_temp,a1_temp,a2_temp,a3_temp,scale_temp,dtild_temp,xmlElectronStates,&
xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType) xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,l_kpts_temp,l_gga_temp)
numSpecies = SIZE(speciesRepAtomType) numSpecies = SIZE(speciesRepAtomType)
filename = 'inp_new.xml' filename = 'inp_new.xml'
input_temp%l_f = input%l_f input_temp%l_f = input%l_f
......
...@@ -52,5 +52,6 @@ init/setup.f90 ...@@ -52,5 +52,6 @@ init/setup.f90
init/stepf.F90 init/stepf.F90
init/strgn.f90 init/strgn.f90
init/brzone2.f90 init/brzone2.f90
init/postprocessInput.f90
init/initParallelProcesses.F90 init/initParallelProcesses.F90
) )
This diff is collapsed.
This diff is collapsed.
...@@ -14,6 +14,7 @@ ...@@ -14,6 +14,7 @@
USE m_juDFT_init USE m_juDFT_init
USE m_types USE m_types
USE m_rinpXML USE m_rinpXML
USE m_postprocessInput
USE m_dimens USE m_dimens
USE m_inped USE m_inped
USE m_setup USE m_setup
...@@ -76,7 +77,7 @@ ...@@ -76,7 +77,7 @@
CHARACTER(LEN=20) :: filename CHARACTER(LEN=20) :: filename
REAL :: a1(3),a2(3),a3(3) REAL :: a1(3),a2(3),a3(3)
REAL :: scale, dtild REAL :: scale, dtild
LOGICAL :: l_found LOGICAL :: l_found, l_kpts, l_gga
#ifdef CPP_MPI #ifdef CPP_MPI
INCLUDE 'mpif.h' INCLUDE 'mpif.h'
...@@ -155,9 +156,10 @@ ...@@ -155,9 +156,10 @@
scale = 1.0 scale = 1.0
CALL r_inpXML(& CALL r_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,DIMENSION,&
cell,sym,xcpot,noco,Jij,oneD,hybrid,kpts,enpara,sphhar,l_opti,& cell,sym,xcpot,noco,Jij,oneD,hybrid,kpts,enpara,&
noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,& noel,namex,relcor,a1,a2,a3,scale,dtild,xmlElectronStates,&
xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType) xmlPrintCoreStates,xmlCoreOccs,atomTypeSpecies,speciesRepAtomType,&
l_kpts,l_gga)
ALLOCATE (results%force(3,atoms%ntype,DIMENSION%jspd)) ALLOCATE (results%force(3,atoms%ntype,DIMENSION%jspd))
ALLOCATE (results%force_old(3,atoms%ntype)) ALLOCATE (results%force_old(3,atoms%ntype))
...@@ -172,6 +174,12 @@ ...@@ -172,6 +174,12 @@
xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,& atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
.TRUE.,numSpecies,enpara) .TRUE.,numSpecies,enpara)
CALL postprocessInput(input,sym,stars,atoms,vacuum,obsolete,kpts,&
oneD,hybrid,jij,cell,banddos,sliceplot,xcpot,&
noco,dimension,enpara,sphhar,l_opti,noel,l_kpts,&
l_gga)
DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType) DEALLOCATE(noel,atomTypeSpecies,speciesRepAtomType)
DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs) DEALLOCATE(xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs)
END IF 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