From eee2aad6d78d0e835c73f40f0785a52a3309265e Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Wed, 13 Jan 2021 21:36:38 +0100
Subject: [PATCH] Format of atomic potentials is changed by writing always a
one to mark the end
---
.../KKRnano/source/PotentialConverter_mod.F90 | 18 +++++++-----------
source/KKRnano/source/read_formatted_mod.F90 | 4 ++--
2 files changed, 9 insertions(+), 13 deletions(-)
diff --git a/source/KKRnano/source/PotentialConverter_mod.F90 b/source/KKRnano/source/PotentialConverter_mod.F90
index 546a3ca06..9fbdf6329 100644
--- a/source/KKRnano/source/PotentialConverter_mod.F90
+++ b/source/KKRnano/source/PotentialConverter_mod.F90
@@ -1,8 +1,3 @@
-!--------------------------------------------------------------------------------
-! Copyright (c) 2018 Forschungszentrum Juelich GmbH, Juelich, Germany
-! This file is part of KKRnano and available as free software under the conditions
-! of the MIT license as expressed in the LICENSE file in more detail.
-!--------------------------------------------------------------------------------
module PotentialConverter_mod
!-------------------------------------------------------------------------------
!> Summary: Converts unformatted potential file to the KKRhost formatted potential file format
@@ -52,10 +47,10 @@ module PotentialConverter_mod
call associateBasisAtomMesh(atomdata, mesh)
! show data on stdout
- call represent(mesh, str)
- write(*, '(A)') str
- call represent(atomdata%potential, str)
- write(*, '(A)') str
+! call represent(mesh, str)
+! write(*, '(A)') str
+! call represent(atomdata%potential, str)
+! write(*, '(A)') str
call writeFormattedPotential(Efermi, ALAT, VBC, KXC, atomdata)
@@ -190,7 +185,7 @@ module PotentialConverter_mod
double precision :: rv, sm
integer :: ic, ir, irmin, is, lm, lmnr, lmpot, nr
- integer, parameter :: isave = 1, inew = 1
+ integer, parameter :: isave = 1, inew = 2
double precision, parameter :: qbound = 1.d-10
character(len=24), parameter :: txc(0:3) = [' Morruzi,Janak,Williams', ' von Barth,Hedin ', ' Vosko,Wilk,Nusair ', ' GGA PW91 ']
character(len=*), parameter :: F9000 = "(7a4,6x,' exc:',a24,3x,a10)", &
@@ -236,7 +231,8 @@ module PotentialConverter_mod
enddo ! lm
!---> write a one to mark the end
- if (lmnr < lmpot) write(ifile, fmt=F9060) isave
+! if (lmnr < lmpot) write(ifile, fmt=F9060) isave
+ write(ifile, fmt=F9060) isave
endif
enddo ! is
diff --git a/source/KKRnano/source/read_formatted_mod.F90 b/source/KKRnano/source/read_formatted_mod.F90
index 9071135bf..aef3af8e8 100644
--- a/source/KKRnano/source/read_formatted_mod.F90
+++ b/source/KKRnano/source/read_formatted_mod.F90
@@ -179,7 +179,7 @@ module read_formatted_mod
blocks%vins = 0.d0
lm1 = 2
- do lm = 2, sb%lmpot
+ do lm = 2, sb%lmpot + 1
if (lm1 /= 1) then
if (sb%isave == 1) then
@@ -192,7 +192,7 @@ module read_formatted_mod
if (lm1 > 1) then
if (lm1 < 1) die_here("potential file is not formatted correctly, lm ="+lm1+"out of range! Atom#"-atom_id)
- if (lm1 > sb%lmpot) die_here("potential file is not formatted correctly, lm ="+lm1-", but lmpot ="+sb%lmpot+" for Atom#"-atom_id)
+! if (lm1 > sb%lmpot) die_here("potential file is not formatted correctly, lm ="+lm1-", but lmpot ="+sb%lmpot+" for Atom#"-atom_id)
read(unit, fmt="(1p,4d20.13)", iostat=ios) blocks%vins(irmin:sb%irt1p,lm1)
if (ios /= 0) die_here("failed to read non-spherical potential array vins(:,"-lm1-")! Atom#"-atom_id)
--
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