# H2 molecule, in a somewhat small box.
# Computation of transition path between two local minima of the geometry space.
# Use of the parallelization over images ; several values of prtvolimg tested
#===============================================================================


#String method parameters
#************************
ntimimage 10
nimage 7
imgmov 2
fxcartfactor 10.0
tolimg 1.d-5

#Transition path definition
#**************************
natfix 1
iatfix 1
xcart         3*0d0           3*0.766911
xcart_lastimg 3*0d0  2.233089 2*0.766911
dynimage  0 5*1 0  # Will do relaxation only for the 5 internal images

#Parallelization parameters
#**************************
#npimage 2  # Not set: let the code determine automatically
            #          the distribution of processors
            # With 1  proc,  should be: npkpt 1, npimage 1
            # With 2  procs, should be: npkpt 1, npimage 2
            # With 4  procs, should be: npkpt 1, npimage 4
            # With 10 procs, should be: npkpt 2, npimage 5


#Test prtolimg with 3 datasets
#*****************************
ndtset 3
prtvolimg1 0
prtvolimg2 1
prtvolimg3 2

#===============================================================================

#Unit cell description
#*********************
acell  3*3.0d0
natom  2
ntypat  2   # Treat the two atoms as inequivalent,
typat  1 2  # in order ot be able to fix the position of one of them,
znucl 1 1   # and not the other.
nband  1

#k-points and symetries
#**********************
kptopt 1
ngkpt 4 4 4
chksymbreak 0

#Plane wave basis set
#********************
ecut 15.0d0
ecutsm 0.5d0

#SCF procedure parameters
#************************
nstep 20
toldff  2.0d-6
paral_kgb 0
autoparal 1

 pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
 pseudos "1h.pspnc, 1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% exclude_builders = .*_nag_7.0_.*
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 1, 2, 4, 10
#%% max_nprocs = 10
#%% [NCPU_1]
#%% files_to_test = t08_MPI1.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [NCPU_2]
#%% files_to_test = t08_MPI2.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [NCPU_4]
#%% files_to_test = t08_MPI4.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [NCPU_10]
#%% files_to_test = t08_MPI10.out, tolnlines=   0,   tolabs=  0.0,      tolrel= 0.0
#%% [extra_info]
#%% keywords = PAW, IMAGES
#%% authors = M. Torrent
#%% description = 
#%%   Test the string method within parallelization over images
#%%   Inspired by test v6#22.
#%%   Hydrogen diatomic molecule in a cell, close to BCC
#%%   7 images, exploring the transition path.
#%%   Three datasets, testing each value of prtvolimg.
#%%   Processors distribution automatically determined:
#%%      # With 1  proc,  should be: npkpt 1, npimage 1
#%%      # With 2  procs, should be: npkpt 2, npimage 1
#%%      # With 4  procs, should be: npkpt 4, npimage 1
#%%      # With 10 procs, should be: npkpt 2, npimage 5
#%% topics = parallelism, TransPath
#%%<END TEST_INFO>