From 62138ffd01128beb7ec69af83e7d5c56fdb5c8bd Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Fri, 1 May 2020 11:06:47 +0200
Subject: [PATCH] Allow for adjusting length factor of intervals of logarithmic
mesh
---
source/KKRnano/source/CalculationData_mod.F90 | 2 +-
.../KKRnano/source/datastructures/ChebMeshData_mod.F90 | 6 +++---
.../KKRnano/source/datastructures/InputParamsNew.txt | 2 ++
.../KKRnano/source/datastructures/InputParams_mod.F90 | 10 ++++++++++
4 files changed, 16 insertions(+), 4 deletions(-)
diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 8d5cd9ad0..4d7b883de 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -521,7 +521,7 @@ module CalculationData_mod
call create(self%cheb_mesh_a(ila), irmd_cheb, npan_tot_cheb, self%cell_a(ila)%nfu, params) ! create data for new radial mesh for atom iatom
endif
if (dims%korbit == 1) then ! NOCO
- call construct(params%r_log,params%npan_log,params%npan_eq,params%ncheb, &
+ call construct(params%r_fac,params%r_log,params%npan_log,params%npan_eq,params%ncheb, &
self%cheb_mesh_a(ila)%npan_lognew,self%cheb_mesh_a(ila)%npan_eqnew, &
self%cheb_mesh_a(ila)%npan_tot,self%cheb_mesh_a(ila)%rnew, &
self%cheb_mesh_a(ila)%rpan_intervall,self%cheb_mesh_a(ila)%ipan_intervall, &
diff --git a/source/KKRnano/source/datastructures/ChebMeshData_mod.F90 b/source/KKRnano/source/datastructures/ChebMeshData_mod.F90
index 95358e8fc..c2b4e662b 100644
--- a/source/KKRnano/source/datastructures/ChebMeshData_mod.F90
+++ b/source/KKRnano/source/datastructures/ChebMeshData_mod.F90
@@ -327,7 +327,7 @@ endsubroutine ! read
!----------------------------------------------------------------------------
!> Construct Chebyshev mesh
-subroutine ConstructChebMesh(r_log,npan_log,npan_eq,ncheb, &
+subroutine ConstructChebMesh(r_fac,r_log,npan_log,npan_eq,ncheb, &
npan_lognew,npan_eqnew, &
npan_tot,rnew,rpan_intervall,ipan_intervall, &
thetasnew,thetas,nfu,radial_mesh) ! new parameters
@@ -335,6 +335,7 @@ subroutine ConstructChebMesh(r_log,npan_log,npan_eq,ncheb, &
!use read_formatted_shapefun_mod, only: shapefunfile
use RadialMeshData_mod, only: RadialMeshData
+double precision, intent(in) :: r_fac
double precision, intent(in) :: r_log
integer, intent(in) :: npan_log
integer, intent(in) :: npan_eq
@@ -350,7 +351,6 @@ double precision, intent(in) :: thetas(:,:)
integer, intent(in) :: nfu
type(RadialMeshData), intent(in) :: radial_mesh
-double precision, parameter :: fac=2d0
integer :: ipotm,ir2,ip, &
ishift,ilogpanshift,ilinpanshift,npan_logtemp,npan_inst,imin,imax,iminnew,imaxnew,lm1
double precision :: rmin,rmax,rval
@@ -380,7 +380,7 @@ ipotm=0
end if
do ip=0,npan_log-ilogpanshift
- rval=(fac**ip-1d0)/(fac**(npan_log-ilogpanshift)-1d0)
+ rval=(r_fac**ip-1d0)/(r_fac**(npan_log-ilogpanshift)-1d0)
rpan_intervall(ip+ishift)= rmin+rval*(rmax-rmin)
ipan_intervall(ip+ishift)= (ip+ishift)*(ncheb+1)
if (ishift == 0.and. rpan_intervall(ip) > radial_mesh%r(radial_mesh%irmin)) then
diff --git a/source/KKRnano/source/datastructures/InputParamsNew.txt b/source/KKRnano/source/datastructures/InputParamsNew.txt
index a958fde0d..4507dc784 100644
--- a/source/KKRnano/source/datastructures/InputParamsNew.txt
+++ b/source/KKRnano/source/datastructures/InputParamsNew.txt
@@ -118,5 +118,7 @@ i npan_log 30
i npan_eq 30
### [NOCO] number of Chebychev points in panel
i ncheb 10
+### [NOCO] factor between interval lengthss in logarithmic panel
+d r_fac 2.0D0
### [NOCO] size of logarithmic panel
d r_log 0.1D0
diff --git a/source/KKRnano/source/datastructures/InputParams_mod.F90 b/source/KKRnano/source/datastructures/InputParams_mod.F90
index cc2e06fb7..06264a174 100644
--- a/source/KKRnano/source/datastructures/InputParams_mod.F90
+++ b/source/KKRnano/source/datastructures/InputParams_mod.F90
@@ -75,6 +75,7 @@ module InputParams_mod
integer :: npan_log
integer :: npan_eq
integer :: ncheb
+ double precision :: r_fac
double precision :: r_log
endtype ! InputParams
@@ -609,6 +610,15 @@ integer function getValues(filename, self) result(ierror)
destroy_and_return
endif
+ ierror = getValue(cr, "r_fac", self%r_fac , def=2.0D0)
+ if (ierror == use_default) then
+ write(*,*) "WARNING: Bad/no value given for r_fac. Set r_fac to 2.0D0"
+ ierror = 0 ! ok, no error
+ elseif (ierror /= 0) then
+ write(*,*) "Bad/no value given for r_fac."
+ destroy_and_return
+ endif
+
ierror = getValue(cr, "r_log", self%r_log , def=0.1D0)
if (ierror == use_default) then
write(*,*) "WARNING: Bad/no value given for r_log. Set r_log to 0.1D0"
--
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