Merge pull request #468 from pxlxingliang/ABACUS_2.2.0_beta

add relax-FIRE-test gamma only example 320_NO_GO_MD_FIRE

Author: dyzheng

tests/integrate/320_NO_GO_MD_FIRE/INPUT

@@ -0,0 +1,29 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix          autotest
+pseudo_dir		./
+ntype			1	
+nbands			8
+calculation     md
+
+#Parameters (Accuracy)
+ecutwfc			20
+niter			20
+
+basis_type		lcao
+nstep           1
+
+stress          1
+stress_thr      1e-6
+force           1
+force_thr_ev    1.0e-3
+
+ks_solver       genelpa
+mixing_type     pulay
+mixing_beta     0.7
+
+gamma_only      1
+
+md_mdtype       -1
+md_dt           1
+md_tfirst       0

tests/integrate/320_NO_GO_MD_FIRE/STRU

@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Si 1.000 ../tools/PP_ORB/Si_ONCV_PBE-1.0.upf 	#Element, Mass, Pseudopotential
+
+NUMERICAL_ORBITAL
+../tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10.2  			#Lattice constant
+
+LATTICE_VECTORS
+0.5 0.5 0.0 		#Lattice vector 1
+0.5 0.0 0.5 		#Lattice vector 2
+0.0 0.5 0.5 		#Lattice vector 3
+
+ATOMIC_POSITIONS
+Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)
+Si 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 0.00 1 1 1	#x,y,z, move_x, move_y, move_z
+0.241 0.255 0.251 1 1 1

tests/integrate/320_NO_GO_MD_FIRE/jd

@@ -0,0 +1 @@
+This test for FIRE-relax of Si2 crystal, 1step, gamma only

tests/integrate/320_NO_GO_MD_FIRE/result.ref

@@ -0,0 +1,5 @@
+etotref -197.1251149938621836
+etotperatomref -98.5625574969
+totalforceref 4.771696
+totalstressref 1454.608711
+totaltimeref 24.73

tests/integrate/CASES

@@ -70,6 +70,7 @@
 304_NO_GO_AF
 304_NO_GO_FM
 307_NO_GO_OH
+320_NO_GO_MD_FIRE
 345_NO_GO_BS
 
 401_NP_KP_sp