From 9a95725ed5aef823ea0143d030ba751800cbd91b Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Tue, 25 May 2021 17:56:43 +0200
Subject: [PATCH] Adds in input possible specification of the a_log parameter
of the exponential mesh. Removes hard-coded a_log.
---
source/KKRnano/source/CalculationData_mod.F90 | 2 +-
.../KKRnano/source/datastructures/InputParamsNew.txt | 2 ++
.../KKRnano/source/datastructures/InputParams_mod.F90 | 10 ++++++++++
3 files changed, 13 insertions(+), 1 deletion(-)
diff --git a/source/KKRnano/source/CalculationData_mod.F90 b/source/KKRnano/source/CalculationData_mod.F90
index 8d5cd9ad0..56d1adbae 100644
--- a/source/KKRnano/source/CalculationData_mod.F90
+++ b/source/KKRnano/source/CalculationData_mod.F90
@@ -612,7 +612,7 @@ module CalculationData_mod
call create(self%mesh_a(ila), irmd, ipand)
- a_log_local = 0.025d0
+ a_log_local = params%a_log
b_log_local = inter_mesh%xrn(1)*params%alat / (exp(a_log_local * ((irmd-irid) - 1)) - 1.d0)
call initRadialMesh(self=self%mesh_a(ila), alat=params%alat, xrn=inter_mesh%xrn, &
diff --git a/source/KKRnano/source/datastructures/InputParamsNew.txt b/source/KKRnano/source/datastructures/InputParamsNew.txt
index a958fde0d..bf982f4d3 100644
--- a/source/KKRnano/source/datastructures/InputParamsNew.txt
+++ b/source/KKRnano/source/datastructures/InputParamsNew.txt
@@ -120,3 +120,5 @@ i npan_eq 30
i ncheb 10
### [NOCO] size of logarithmic panel
d r_log 0.1D0
+### parameter a for exponential radial mesh
+d a_log 0.025D0
diff --git a/source/KKRnano/source/datastructures/InputParams_mod.F90 b/source/KKRnano/source/datastructures/InputParams_mod.F90
index 55314ef0b..f6ada62cd 100644
--- a/source/KKRnano/source/datastructures/InputParams_mod.F90
+++ b/source/KKRnano/source/datastructures/InputParams_mod.F90
@@ -76,6 +76,7 @@ module InputParams_mod
integer :: npan_eq
integer :: ncheb
double precision :: r_log
+ double precision :: a_log
logical :: enable_quad_prec
endtype ! InputParams
@@ -619,6 +620,15 @@ integer function getValues(filename, self) result(ierror)
destroy_and_return
endif
+ ierror = getValue(cr, "a_log", self%a_log , def=0.025D0)
+ if (ierror == use_default) then
+ write(*,*) "WARNING: Bad/no value given for a_log. Set a_log to 0.025D0"
+ ierror = 0 ! ok, no error
+ elseif (ierror /= 0) then
+ write(*,*) "Bad/no value given for a_log."
+ destroy_and_return
+ endif
+
ierror = getValue(cr, "enable_quad_prec", self%enable_quad_prec , def=.false.)
if (ierror == use_default) then
write(*,*) "WARNING: Bad/no value given for enable_quad_prec. Set enable_quad_prec to .false."
--
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