Test: Add two integrate tests for XWM KEDF

Author: sunliang98

source/source_io/test/read_input_ptest.cpp

@@ -365,6 +365,8 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(param.inp.of_full_pw_dim, 0);
     EXPECT_FALSE(param.inp.of_read_kernel);
     EXPECT_EQ(param.inp.of_kernel_file, "WTkernel.txt");
+    EXPECT_DOUBLE_EQ(param.inp.of_xwm_kappa, 1.);
+    EXPECT_DOUBLE_EQ(param.inp.of_xwm_rho_ref, 1.);
     EXPECT_EQ(param.inp.device, "cpu");
     EXPECT_NEAR(param.inp.force_thr_ev, 0.025711245953622324, 1e-8);
     EXPECT_DOUBLE_EQ(param.globalv.hubbard_u[0], 0);

source/source_io/test/support/INPUT

@@ -369,6 +369,8 @@ of_full_pw                     0 #If set to 1, ecut will be ignored when collect
 of_full_pw_dim                 0 #If of_full_pw = true, dimention of FFT is testricted to be (0) either odd or even; (1) odd only; (2) even only
 of_read_kernel                 0 #If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF
 of_kernel_file                 WTkernel.txt #The name of WT kernel file.
+of_xwm_kappa                   1 #The parameter kappa of XWM KEDF
+of_xwm_rho_ref                 1 #The reference density of XWM KEDF
 
 #Parameters (20.dft+u)
 dft_plus_u                     0 #true:DFT+U correction; false: standard DFT calcullation(default)

tests/07_OFDFT/28_OF_KE_XWM/INPUT

@@ -0,0 +1,26 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix		autotest
+calculation scf
+esolver_type    ofdft
+
+symmetry	1	
+pseudo_dir  ../../PP_ORB/
+pseudo_rcut 16
+nspin        1
+cal_force	1
+test_force	1
+
+#Parameters (2.Iteration)
+ecutwfc		20
+scf_nmax	50
+
+#OFDFT
+of_kinetic 	xwm
+of_method	tn
+of_conv 	energy
+of_tole 	2e-6
+
+#Parameters (3.Basis)
+basis_type	pw
+

tests/07_OFDFT/28_OF_KE_XWM/KPT

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

tests/07_OFDFT/28_OF_KE_XWM/README

@@ -0,0 +1 @@
+Test the energy and force of Xu-Wang-Ma (XWM) kinetic energy functional (of_method = xwm) in OFDFT, symmetry=on

tests/07_OFDFT/28_OF_KE_XWM/STRU

@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Al 26.98 al.lda.lps blps
+
+LATTICE_CONSTANT
+7.50241114482312  // add lattice constant
+
+LATTICE_VECTORS
+0.000000000000    0.500000000000    0.500000000000    
+0.500000000000    0.000000000000    0.500000000000    
+0.500000000000    0.500000000000    0.000000000000    
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0
+1
+    0.000000000000    0.000000000000    0.000000000000 1 1 1 

tests/07_OFDFT/28_OF_KE_XWM/result.ref

@@ -0,0 +1,7 @@
+etotref -57.9560215466872037
+etotperatomref -57.9560215467
+totalforceref 0.000000
+pointgroupref O_h
+spacegroupref O_h
+nksibzref 1
+totaltimeref 0.37

tests/07_OFDFT/29_OF_XWM_para/INPUT

@@ -0,0 +1,28 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix		autotest
+calculation scf
+esolver_type    ofdft
+
+symmetry	1	
+pseudo_dir  ../../PP_ORB/
+pseudo_rcut 16
+nspin        1
+cal_force	1
+test_force	1
+
+#Parameters (2.Iteration)
+ecutwfc		20
+scf_nmax	50
+
+#OFDFT
+of_kinetic 	xwm
+of_xwm_rho_ref  0.01
+of_xwm_kappa    0.1
+of_method	tn
+of_conv 	energy
+of_tole 	2e-6
+
+#Parameters (3.Basis)
+basis_type	pw
+

tests/07_OFDFT/29_OF_XWM_para/KPT

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

tests/07_OFDFT/29_OF_XWM_para/README

@@ -0,0 +1 @@
+Test the energy and force of XWM, with of_xwm_rho_ref=0.01, of_xwm_kappa=0.1, symmetry=on