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Commit 9606473d authored by Philipp Rüssmann's avatar Philipp Rüssmann
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Added two test cases

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source/voronoi/.gitignore
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View file @ 9606473d
......@@ -7,3 +7,4 @@ prog/inc.p
prog/inc.cls
prog20*
voronoi.exe
tests/test_run*
source/voronoi/.gitlab-ci.yml
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############################################################
#### gitlab-ci settings for voronoi code ####
############################################################
#
# docker image containing Developlement Tools and the current Intel compilers based on CentOS 7
image: iffregistry.fz-juelich.de/docker-images/centos7-intel-compilers
......@@ -13,7 +17,11 @@ before_script:
stages:
- build
- run
# needs to be implemented:
# - verify
############################################################
build:intel:
stage: build
......@@ -23,3 +31,36 @@ build:intel:
paths:
- voronoi.exe
expire_in: 1 day
############################################################
run:intel:oldstyle:
stage: build
script:
- cd tests/
- cp -r test_inputs/test01_oldstyle test_run01
- cd test_run01 && ln -s ../../ElementDataBase . && ../../voronoi.exe | tee out_voronoi
artifacts:
paths:
- tests/test_run01
expire_in: 1 day
run:intel:newstyle:
stage: build
script:
- cd tests/
- cp -r test_inputs/test02_newstyle test_run02
- cd test_run02 && ln -s ../../ElementDataBase . && ../../voronoi.exe | tee out_voronoi
artifacts:
paths:
- tests/test_run02
expire_in: 1 day
############################################################
#verify:intel:
# stage: build
# script:
# - cd tests/
# - pytest -v
source/voronoi/prog/last_version_number
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v1.0-17-g0dbf2c7
v1.0-19-g52249db
source/voronoi/tests/test_inputs/test01_oldstyle/inputcard 0 → 100644
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View file @ 9606473d
================= max. 500 lines, 80 chars per line, read in ============= END|
***** Input file for TB-KKR code *****
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * R U N & T E S T O P T I O N S * * *
================================================================================
RUNOPT
... ...
+-------+-------+-------+-------+-------+-------+-------+-------
TESTOPT
ie RMESH clusters
... ... ...
+-------+-------+-------+-------+-------+-------+-------+-------
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * S Y S T E M * * *
================================================================================
NSPIN= 1 (1/2 paramagnetic/spin polarized calc.)
LMAX= 3
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * B R I L L O U I N Z O N E M E S H * * *
================================================================================
BZDIVIDE= 60 60 60 (Brillouin zone mesh)
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * C O N T O U R I N T E G R A T I O N * * *
================================================================================
(only 1st line is read in)
--------------------------------------------------------------------------------
EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3
-0.30 1.10 502.569d0 5 5 25 5 <-- for scf
-0.30 1.10 100.256d0 0 0 201 0 <-- for dos
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * C O N V E R G E N C E * * *
================================================================================
NSTEPS IMIX STRMIX FCM QBOUND BRYMIX ITDBRY
1 5 0.015 1.0 1.D-7 0.015 20
--------------------------------------------------------------------------------
Various running details (scf-steps, convergence etc)
nsteps: no. of scf-steps
imix: 0: straight mixing, 4: broyden's 2nd, 5: anderson's
strmix: straight-mixing parameter
qbound: stop if potential changes less that qbound
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * L A T T I C E & A T O M S * * *
================================================================================
ALATBASIS= 6.67 1.0 1.0 lattice constants a (in a.u.), b/a, c/a
BASISCALE= 1.0 1.0 1.0 scaling factor
LATTICE=1
--------------------------------------------------------------------------------
BRAVAIS (units of lattice constant)
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
--------------------------------------------------------------------------------
Parameters for the screening clusters (=: spherical cluster, !=: cylindrical)
RCLUSTZ= 1.60d0
RCLUSTXY= 1.60d0
--------------------------------------------------------------------------------
Basis sites:
NAEZ= 1 (Number of sites in the unit cell)
CARTESIAN= F (true: Basis in cartesian coords; false: in internal coords)
NEMB= 0
NEMBZ= 0
KAOEZ= 1
SCALING= 1.0 1.0 1.0
--------------------------------------------------------------------------------
RBASIS
0.00000 0.00000 0.00000
--------------------------------------------------------------------------------
LINIPOL= F
XINIPOL= 30*0
HFIELD= 0
KHFELD= 0 (Apply ext. field in 1st iteration)
================================================================================
In case of 2-dimensional geometry (slab/interface):
INTERFACE= F
NRIGHTHO= 12 NLBASIS= 1
NLEFTHOS= 12 NRBASIS= 1
LEFTBASIS X Y Z REFPOT
0.3333333333 0.3333333333 -8.9489291720 1 1
RIGHBASIS
-0.3333333333 -0.3333333333 8.9489291720 1 1
NPRINCD= 2
--------------------------------------------------------------------------------
ZPERIODL= -0.3333333333 -0.3333333333 -0.5773502692
ZPERIODR= 0.3333333333 0.3333333333 0.5773502692
================================================================================
Information on the atoms:
IRM= 386 (max no. of radial points)
NATYP= 1 (Number of atom types, natyp > naez in case of cpa)
--------------------------------------------------------------------------------
ATOMINFO
Z LMXC KFG CLS REFPOT NTC FAC IRNS RMT WGHT
29.0 1 3 3 0 0 1 1 1 1.00 1 2.200d0 1.0d0
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * V A R I O U S D E T A I L S * * *
================================================================================
asa / full-potential:
INS= 0 (0/1: asa/full-pot)
KSHAPE= 0 (0/2 for asa/full-pot)
ICST= 2 (Born steps for full-pot, 2 is ok, 3 is very good)
--------------------------------------------------------------------------------
other approximations :
KVREL= 0 (0/1/2: non/scalar/fully relativistic)
KEXCOR= 2 (2/3: LDA-VWN / GGA xc-potential)
KFORCE= 0 (forces)
KTE= 1 (total energy)
--------------------------------------------------------------------------------
NPAN_LOG= 10
NPAN_EQ= 5
NCHEB= 10
R_LOG= 1.0
--------------------------------------------------------------------------------
Parameters for ewald sums
RMAX= 7.0d0 GMAX= 100.0d0 (fcc 7 65)
--------------------------------------------------------------------------------
when set to 1 ---> writes out kkrflex_* files:
IGREENFUN= 0
ICC= 0
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
From here on (mostly) not needed
================================================================================
LRHOSYM= F
LCOMPLEX= F
NZ= 4
LCENTER= T
LOGINV= F
INIPOL= 0
IXIPOL= 0
CENTROFIN= 0.0 0.0 0.0
--------------------------------------------------------------------------------
MMIN= 1 MMAX=6 mmin mmax (bands)
SRINOUT= 0 0 0 0 sinn(0/1)sout(0/23)rin(0/1)rout(0/17)
--------------------------------------------------------------------------------
IRNUMX= 10
ITCCOR= 40
IPRCOR= 1
IFILE= 13
IPE= 0
KMT= 3
KWS= 2
KCOR= 1
INSREF= 0
ISHIFT= 0
IPOTOUT= 1
VCONST= 0.0d0
KPRE= 1
KVMAD= 0
KSCOEF= 0
KHYPERF= 0
KEFG= 0
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * F I L E S * * *
================================================================================
FILES
4Ryshift I12 (redundant)
potential I13 <- potential-file name
madelung I40 (redundant)
shapefun I19 <- shape-file name in full-pot
scoef I25 (redundant)
----------------------------------------|40-------------------------------------
(40 chars max for file names)
================================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
* * * D E C I M A T I O N * * *
================================================================================
This is used for decimation, put vacuum in the file to have vacuum
DECIFILES
deci1 left (up) host
deci2 right (down) host
================================================================================
source/voronoi/tests/test_inputs/test02_newstyle/inputcard 0 → 100644
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NSPIN= 1
LMAX= 3
ALATBASIS= 6.67
BRAVAIS (units of lattice constant)
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
NAEZ= 1
<RBASIS> <ZATOM>
0.00000 0.00000 0.00000 29.0
RCLUSTZ= 1.60d0
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