From 3a30d53ffd0686cb84434d379024f6db7c4ca3db Mon Sep 17 00:00:00 2001
From: Nicolas Essing <n.essing@fz-juelich.de>
Date: Fri, 22 Oct 2021 15:07:06 +0200
Subject: [PATCH] Cleaning up the subroutine call.
---
.../KKRnano/source/ProcessKKRresults_mod.F90 | 113 ++++++++++--------
1 file changed, 63 insertions(+), 50 deletions(-)
diff --git a/source/KKRnano/source/ProcessKKRresults_mod.F90 b/source/KKRnano/source/ProcessKKRresults_mod.F90
index 0606b1999..20d304b92 100644
--- a/source/KKRnano/source/ProcessKKRresults_mod.F90
+++ b/source/KKRnano/source/ProcessKKRresults_mod.F90
@@ -64,7 +64,7 @@ module ProcessKKRresults_mod
type(EnergyResults), pointer :: energies
type(RadialMeshData), pointer :: mesh
- integer :: atom_id, ila, num_local_atoms, ierr, r1fu
+ integer :: atom_id, ila, num_local_atoms, ierr
processKKRresults = 0
num_local_atoms = calc%num_local_atoms
@@ -78,26 +78,7 @@ module ProcessKKRresults_mod
! write to 'results1' - only to be read in in results.f
! necessary for density of states calculation, otherwise
! only for informative reasons
- if (params%KTE >= 0) then
- r1fu = openResults1File(dims%IEMXD, dims%LMAXD, emesh%NPOL)
-
- do ila = 1, num_local_atoms
- atomdata => getAtomData(calc, ila)
- densities => getDensities(calc, ila)
- atom_id = calc%atom_ids(ila) ! get global atom_id from local index
-
- call writeResults1File(r1fu, densities%CATOM, densities%CHARGE, densities%DEN, &
- atomdata%core%ECORE, atom_id, emesh%NPOL, &
- atomdata%core%QC_corecharge, densities%MUORB, &
- calc%noco_data%phi_noco(atom_id), calc%noco_data%theta_noco(atom_id), &
- calc%noco_data%phi_noco_old(atom_id), calc%noco_data%theta_noco_old(atom_id), &
- calc%noco_data%angle_fix_mode(atom_id), &
- calc%noco_data%moment_x(atom_id),calc%noco_data%moment_y(atom_id), &
- calc%noco_data%moment_z(atom_id))
- enddo
-
- close(r1fu)
- endif
+ call writeResults1File(num_local_atoms, params, dims, calc, emesh)
! |
! v
@@ -183,6 +164,9 @@ module ProcessKKRresults_mod
! -----------------------------------------------------------------
if (mp%isMasterRank) then
+ ! Just use any one
+ densities => getDensities(calc, 1)
+
! DOS was written to file 'results1' and read out here just
! to be written in routine wrldos (new: file complex.dos only)
! also other stuff is read from results1 (and results2)
@@ -1077,35 +1061,64 @@ module ProcessKKRresults_mod
!----------------------------------------------------------------------------
!> Write some stuff to the 'results1' file
- subroutine writeResults1File(fu, catom, charge, den, ecore, i1, npol, qc, &
- muorb, phi_soc, theta_soc, phi_soc_old, &
- theta_soc_old, angle_fix_mode, &
- moment_x, moment_y, moment_z)
-
- integer, intent(in) :: fu !< file unit
- double precision, intent(in) :: catom(:), charge(:,:)
- double complex, intent(in) :: den(:,:,:)
- double precision, intent(in) :: ecore(20,2)
- integer, intent(in) :: i1, npol
- double precision, intent(in) :: qc
- double precision, intent(in) :: muorb(:,:) ! NOCO
- double precision, intent(in) :: phi_soc ! NOCO
- double precision, intent(in) :: theta_soc ! NOCO
- double precision, intent(in) :: phi_soc_old ! NOCO
- double precision, intent(in) :: theta_soc_old ! NOCO
- integer (kind=1), intent(in) :: angle_fix_mode ! NOCO
- double precision, intent(in) :: moment_x ! NOCO
- double precision, intent(in) :: moment_y ! NOCO
- double precision, intent(in) :: moment_z ! NOCO
-
- if (npol == 0) then
- write(unit=fu, rec=i1) qc,catom,charge,ecore,muorb,phi_soc,theta_soc,phi_soc_old,theta_soc_old,angle_fix_mode, &
- moment_x,moment_y,moment_z,den ! write density of states (den) only when certain options set
- else
- write(unit=fu, rec=i1) qc,catom,charge,ecore,muorb,phi_soc,theta_soc,phi_soc_old,theta_soc_old,angle_fix_mode, &
- moment_x,moment_y,moment_z
- endif
- endsubroutine ! write
+ subroutine writeResults1File(num_local_atoms, params, dims, calc, emesh)
+ use InputParams_mod, only: InputParams
+ use DimParams_mod, only: DimParams
+ use CalculationData_mod, only: CalculationData, getAtomData, getDensities
+ use EnergyMesh_mod, only: EnergyMesh
+ use BasisAtom_mod, only: BasisAtom
+ use DensityResults_mod, only: DensityResults
+
+ integer, intent(in) :: num_local_atoms
+ type(InputParams), intent(in) :: params
+ type(DimParams), intent(in) :: dims
+ type(CalculationData), intent(in) :: calc
+ type(EnergyMesh), intent(in) :: emesh
+
+ integer :: r1fu, atom_id, ila
+ type(BasisAtom), pointer :: atomdata
+ type(DensityResults), pointer :: densities
+
+ if (params%kte >= 0) then
+
+ r1fu = openResults1File(dims%IEMXD, dims%LMAXD, emesh%NPOL)
+
+ do ila = 1, num_local_atoms
+ atomdata => getAtomData(calc, ila)
+ densities => getDensities(calc, ila)
+ atom_id = calc%atom_ids(ila) ! get global atom_id from local index
+
+ if (emesh%NPOL == 0) then
+ write(unit=r1fu, rec=atom_id) atomdata%core%QC_corecharge, &
+ densities%CATOM, densities%CHARGE, atomdata%core%ECORE, &
+ densities%MUORB, calc%noco_data%phi_noco(atom_id), &
+ calc%noco_data%theta_noco(atom_id), &
+ calc%noco_data%phi_noco_old(atom_id), &
+ calc%noco_data%theta_noco_old(atom_id), &
+ calc%noco_data%angle_fix_mode(atom_id), &
+ calc%noco_data%moment_x(atom_id), &
+ calc%noco_data%moment_y(atom_id), &
+ calc%noco_data%moment_z(atom_id), &
+ densities%DEN ! write density of states (den) only when certain options set
+ else
+ write(unit=r1fu, rec=atom_id) atomdata%core%QC_corecharge, &
+ densities%CATOM, densities%CHARGE, atomdata%core%ECORE, &
+ densities%MUORB, calc%noco_data%phi_noco(atom_id), &
+ calc%noco_data%theta_noco(atom_id), &
+ calc%noco_data%phi_noco_old(atom_id), &
+ calc%noco_data%theta_noco_old(atom_id), &
+ calc%noco_data%angle_fix_mode(atom_id), &
+ calc%noco_data%moment_x(atom_id), &
+ calc%noco_data%moment_y(atom_id), &
+ calc%noco_data%moment_z(atom_id)
+ endif
+ end do
+
+ close(r1fu)
+
+ end if
+ end subroutine
+
!----------------------------------------------------------------------------
!> Communicate and sum up contributions for charge neutrality and
--
GitLab