add force and stress in 503

Author: mohanchen

tests/integrate/503_NO_KP_S4_HSE/INPUT

@@ -10,6 +10,10 @@ noncolin			1
 pseudo_dir			../../PP_ORB
 orbital_dir			../../PP_ORB
 
+# Force and Stress
+cal_force		1
+cal_stress		1
+
 #Parameters (2.PW)
 ecutwfc				5
 scf_thr				1e-7

tests/integrate/503_NO_KP_S4_HSE/result.ref

@@ -1,3 +1,5 @@
-etotref -448.3614595740434
+etotref -448.3614595740453979
 etotperatomref -149.4538198580
-totaltimeref 2.59
+totalforceref 33.668064
+totalstressref 813.488523
+totaltimeref 3.18

tests/integrate/505_NO_GO_RE_HSE/INPUT

@@ -29,7 +29,7 @@ mixing_type			broyden
 mixing_beta			0.4
 
 #Parameters (14.exx)
-dft_functional		hse
+dft_functional		hsE
 exx_pca_threshold	1E-1
 exx_ccp_rmesh_times	1
 exx_separate_loop	1

tests/integrate/508_NO_KP_CR_HSE/INPUT

@@ -1,14 +1,13 @@
 INPUT_PARAMETERS
 #Parameters (1.General)
 suffix			autotest
-ntype			1
 symmetry		0
 gamma_only      0
 nspin			1
 
 #Parameters (2.Iteration)
-ecutwfc			50
-scf_thr			1E-5
+ecutwfc			10
+scf_thr			1e-7
 scf_nmax		100
 
 calculation		cell-relax

tests/integrate/508_NO_KP_CR_HSE/KPT

@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-3 1 1 0 0 0
+2 1 1 0 0 0

tests/integrate/508_NO_KP_CR_HSE/README

@@ -0,0 +1 @@
+Cell relaxation using HSE with multiple k-points, exx real number set to 1

tests/integrate/508_NO_KP_CR_HSE/STRU

@@ -1,22 +1,31 @@
 ATOMIC_SPECIES
-Si 1.000 Si_dojo_nsoc.upf
+H 1.000 H_ONCV_PBE-1.0.upf
+O 1.000 O_ONCV_PBE-1.0.upf
 
 NUMERICAL_ORBITAL
-Si_dojo_6au.orb
+H_gga_6au_60Ry_1s.orb
+O_gga_6au_60Ry_1s1p.orb
 
 LATTICE_CONSTANT
-1.889766
+1.8897259886
 
 LATTICE_VECTORS
-0.0 2.708337 2.708337
-2.708337 0.0 2.708337
-2.708337 2.708337 0.0
+6 0 0
+0 5 0
+0 0 7
 
 ATOMIC_POSITIONS
-Direct
+Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
 
-Si
+H
 0.0
 2
-0.125	0.125	0.125	1 1 1
-0.875	0.875	0.875	1 1 1
+0.9793	0.0422	0		1 1 1
+-0.2866	0.9373	0		1 1 1
+
+
+O
+0.0
+1
+0 0 0		1 1 1
+

tests/integrate/508_NO_KP_CR_HSE/jd

@@ -1,4 +1,3 @@
-etotref -192.82622412
-etotperatomref -96.41311206
-totaltimeref 56.4969
-37.12
+etotref -463.4113534766316889
+etotperatomref -154.4704511589
+totaltimeref 5.46