Test for Baeck-An couplings

tests/SH_BAECK-AN/PES.dat.ref

@@ -0,0 +1,11 @@
+ #    Time[fs] Potential energies
+           0.06   -0.2274637587E-02    0.1792733218E-02
+           0.12   -0.2262779199E-02    0.1801784996E-02
+           0.18   -0.2250972298E-02    0.1810873795E-02
+           0.24   -0.2239216868E-02    0.1819999602E-02
+           0.30   -0.2227512892E-02    0.1829162405E-02
+           0.36   -0.2215860349E-02    0.1838362186E-02
+           0.42   -0.2204259218E-02    0.1847598925E-02
+           0.48   -0.2192709472E-02    0.1856872600E-02
+           0.54   -0.2181211084E-02    0.1866183187E-02
+           0.60   -0.2169764024E-02    0.1875530659E-02

tests/SH_BAECK-AN/distances.dat.ref

@@ -0,0 +1,11 @@
+ # Distances [Angstrom]
+           0.06   6.9663687
+           0.12   6.9682114
+           0.18   6.9700537
+           0.24   6.9718959
+           0.30   6.9737378
+           0.36   6.9755794
+           0.42   6.9774208
+           0.48   6.9792620
+           0.54   6.9811029
+           0.60   6.9829435

tests/SH_BAECK-AN/dotprod.dat.ref

@@ -0,0 +1,11 @@
+ #    Time[fs] dotproduct(i,j) [i=1,nstate-1;j=i+1,nstate]
+           0.06    0.0000000000E+00 
+           0.12    0.0000000000E+00 
+           0.18    0.0000000000E+00 
+           0.24   -0.9242773136E-03 
+           0.30   -0.9337090643E-03 
+           0.36   -0.9337689914E-03 
+           0.42   -0.9337917947E-03 
+           0.48   -0.9337773837E-03 
+           0.54   -0.9337256773E-03 
+           0.60   -0.9336366042E-03 

tests/SH_BAECK-AN/input.in

@@ -0,0 +1,39 @@
+This is a sample input file for Surface-Hopping simulation in ABIN 
+
+&general
+pot='_nai_'		   ! where do we obtain forces?
+irest=0,		   ! should we restart from restart.xyz?
+irandom=347110445, ! random seed
+
+mdtype='sh',	! sh = Surface Hopping non adiabatic MD
+nstep=10,    	! number of steps, originally in QD 260000
+dt=2.5,			! timestep [au], originally in QD 0.25
+
+nwrite=1,		! how often some output should be printed (energies, surface hopping probabilities etc.)
+nwritex=1,		! how often to print coordinates?
+nwritev=1,		! how often to print coordinates?
+narchive=90000,	! how often to print coordinates?
+nrest=200,		! how often to print restart files?
+/
+
+&nhcopt
+inose=0,		! NVE ensemble (thermostat turned OFF)
+!temp=0.00,		! Usually, you would read initial velocities from previous ground state sampling (-v option)
+/
+
+&sh
+istate_init=2,		! initial electronic state (1 is ground state)
+nstate=2,		! number of electronic states
+deltaE=2.0,		! maximum energy difference (eV) between states for which we calculate NA coupling
+PopThr=0.00001,         ! minimum population of either state, for which we compute NA coupling
+EnergyDifThr=0.01,      ! maximum energy difference between two consecutive steps
+EnergyDriftThr=0.01,    ! maximum energy drift from initial total energy
+couplings='baeck-an'
+mom_adjust='velocity'
+/
+
+&system
+ndist=1,
+dist1=1,
+dist2=2,
+/

tests/SH_BAECK-AN/mini.xyz

@@ -0,0 +1,4 @@
+           2 
+Time step:                2520 Sim. Time [au]        6300.00
+I    -0.66505977E+00    0.00000000E+00    0.00000000E+00
+Na    0.62994661E+01    0.00000000E+00    0.00000000E+00

tests/SH_BAECK-AN/pop.dat.ref

@@ -0,0 +1,11 @@
+ #    Time[fs] CurrentState   Populations Sum-of-Populations
+           0.06  2   0.00000   1.00000 1.0000000
+           0.12  2   0.00000   1.00000 1.0000000
+           0.18  2   0.00000   1.00000 1.0000000
+           0.24  2   0.00000   1.00000 1.0000000
+           0.30  2   0.00001   0.99999 1.0000000
+           0.36  2   0.00003   0.99997 1.0000000
+           0.42  2   0.00007   0.99993 1.0000000
+           0.48  2   0.00011   0.99989 1.0000000
+           0.54  2   0.00016   0.99984 1.0000000
+           0.60  2   0.00023   0.99977 1.0000000

tests/SH_BAECK-AN/prob.dat.ref

@@ -0,0 +1,11 @@
+ #    Time[fs] CurrentState   Probabilities
+           0.06  2   0.00000   0.00000
+           0.12  2   0.00000   0.00000
+           0.18  2   0.00000   0.00000
+           0.24  2   0.00000   0.00000
+           0.30  2   0.00001   0.00000
+           0.36  2   0.00002   0.00000
+           0.42  2   0.00003   0.00000
+           0.48  2   0.00004   0.00000
+           0.54  2   0.00005   0.00000
+           0.60  2   0.00007   0.00000