From 7a1506c73456d2dcdd1d8d7128d52214c208aaf8 Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Sat, 30 May 2020 13:07:36 +0200
Subject: [PATCH] introduced automatic determination of the factor between
chebyshev interval lengths
---
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 ----------
.../common/radial_solver_Chebychev/create_newmesh.f90 | 7 ++++++-
5 files changed, 10 insertions(+), 17 deletions(-)
diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 4d7b883de..8d5cd9ad0 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_fac,params%r_log,params%npan_log,params%npan_eq,params%ncheb, &
+ call construct(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 c2b4e662b..e16f623bb 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_fac,r_log,npan_log,npan_eq,ncheb, &
+subroutine ConstructChebMesh(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
@@ -335,7 +335,7 @@ subroutine ConstructChebMesh(r_fac,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 :: r_fac
double precision, intent(in) :: r_log
integer, intent(in) :: npan_log
integer, intent(in) :: npan_eq
@@ -378,7 +378,7 @@ ipotm=0
if (ilinpanshift == 1) then
stop 'non-spherical part of the potential needs to be inside the log panel'
end if
-
+ r_fac = (rmax/rmin)**(1.d0/npan_log)
do ip=0,npan_log-ilogpanshift
rval=(r_fac**ip-1d0)/(r_fac**(npan_log-ilogpanshift)-1d0)
rpan_intervall(ip+ishift)= rmin+rval*(rmax-rmin)
diff --git a/source/KKRnano/source/datastructures/InputParamsNew.txt b/source/KKRnano/source/datastructures/InputParamsNew.txt
index 89e35d518..a958fde0d 100644
--- a/source/KKRnano/source/datastructures/InputParamsNew.txt
+++ b/source/KKRnano/source/datastructures/InputParamsNew.txt
@@ -118,7 +118,5 @@ i npan_log 30
i npan_eq 30
### [NOCO] number of Chebychev points in panel
i ncheb 10
-### [NOCO] factor between interval lengths 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 8508fa33f..55314ef0b 100644
--- a/source/KKRnano/source/datastructures/InputParams_mod.F90
+++ b/source/KKRnano/source/datastructures/InputParams_mod.F90
@@ -75,7 +75,6 @@ module InputParams_mod
integer :: npan_log
integer :: npan_eq
integer :: ncheb
- double precision :: r_fac
double precision :: r_log
logical :: enable_quad_prec
endtype ! InputParams
@@ -611,15 +610,6 @@ 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"
diff --git a/source/common/radial_solver_Chebychev/create_newmesh.f90 b/source/common/radial_solver_Chebychev/create_newmesh.f90
index 8ce134ce8..ee3487922 100644
--- a/source/common/radial_solver_Chebychev/create_newmesh.f90
+++ b/source/common/radial_solver_Chebychev/create_newmesh.f90
@@ -72,7 +72,7 @@ contains
! .. Local variables
! real (kind=dp), parameter :: fac=2e0_dp
- real (kind=dp), parameter :: fac=1.2e0_dp
+ real (kind=dp) :: fac
integer :: npan_inst, i_stat, i_all
integer :: i1, ir2, ip, icell
integer :: imin, imax, iminnew, imaxnew, lm1
@@ -105,6 +105,7 @@ contains
! log panel
rmin = rmesh(2, i1)
rmax = r_log
+ fac = (rmax/rmin)**(1.d0/npan_log)
rval = 0e0_dp
ishift = 0
if (r_log>rmesh(irmin(i1),i1)) then
@@ -162,6 +163,10 @@ contains
call chebmesh(npan_tot(i1), ncheb, rpan_intervall(0:,i1), rnew(1,i1))
+! do ir2 = 1,50
+! write(6,*) ir2, rnew(ir2,i1)
+! end do
+
! do interpolation only when optional arguments are given
if (present(ntcell)) then
! interpolate shape function THETAS to new shape function THETASNEW
--
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