test(integrate): init_wfc=file in lcao

Author: hongriTianqi

tests/integrate/312_NO_GO_wfc_file/INPUT

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+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+ntype			1
+nbands			4
+stru_file		STRU
+kpoint_file		KPT
+pseudo_dir		../tools/PP_ORB/
+orbital_dir		../tools/PP_ORB/
+latname			sc
+#Parameters (PW)
+ecutwfc			25.0              # Rydberg
+#Parameters (electronic)
+basis_type		lcao 	
+scf_thr			1e-10
+
+calculation     	scf
+gamma_only		1
+read_file_dir 		.
+init_wfc		file

tests/integrate/312_NO_GO_wfc_file/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0

tests/integrate/312_NO_GO_wfc_file/LOWF_GAMMA_S1.dat

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+4 (number of bands)
+10 (number of orbitals)
+1 (band)
+-7.57096415e-01 (Ry)
+2.00000000e+00 (Occupations)
+-5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16 
+-5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17 
+2 (band)
+3.05607270e-01 (Ry)
+0.00000000e+00 (Occupations)
+1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15 
+-1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16 
+3 (band)
+7.03394915e-01 (Ry)
+0.00000000e+00 (Occupations)
+3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16 
+3.77198799e-02 5.60791988e-01 -2.09803877e-02 -8.28199028e-16 8.17735629e-17 
+4 (band)
+1.63463390e+00 (Ry)
+0.00000000e+00 (Occupations)
+1.12080703e+00 -7.94507151e-01 6.75140264e-01 -8.64606026e-16 -1.08079951e-15 
+-1.12080703e+00 7.94507151e-01 6.75140264e-01 -2.39467947e-15 1.47720374e-16 

tests/integrate/312_NO_GO_wfc_file/STRU

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+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+H 1.0008  H_ONCV_PBE-1.0.upf 
+ 
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+
+LATTICE_CONSTANT
+10.0  			#Lattice constant
+
+ATOMIC_POSITIONS
+Cartesian   		#Cartesian(Unit is LATTICE_CONSTANT)
+H 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 -0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z
+0.00 0.00  0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z

tests/integrate/312_NO_GO_wfc_file/jd

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+init_wfc=file for lcao gamma_only

tests/integrate/312_NO_GO_wfc_file/result.ref

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+etotref -31.74264435040464
+etotperatomref -15.8713221752
+totaltimeref 0.36413