Fix: disable the XC in LibXC in which nonlocal dispersion correction is required (deepmodeling#5391)

Flying-dragon-boxing · Fisherd99 · commit ce4388017927 · 2025-04-01T04:52:12.000+08:00
* fix

* special programming for wb97 famiy
diff --git a/tests/integrate/190_PW_PBE0/INPUT b/tests/integrate/190_PW_PBE0/INPUT
@@ -0,0 +1,22 @@
+INPUT_PARAMETERS
+#Parameters	(System)
+suffix                  autotest
+
+nbands			2
+stru_file		STRU
+kpoint_file		KPT
+pseudo_dir	../../PP_ORB
+pw_seed         1
+calculation             scf
+#Parameters (PW)
+ecutwfc			10.0              # Rydberg
+#Parameters (electronic)
+basis_type		pw 	
+scf_thr			1e-3
+smearing_method fixed
+
+cal_force			0
+cal_stress			1
+
+dft_functional          pbe0
+symmetry -1
diff --git a/tests/integrate/190_PW_PBE0/KPT b/tests/integrate/190_PW_PBE0/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/190_PW_PBE0/STRU b/tests/integrate/190_PW_PBE0/STRU
@@ -0,0 +1,24 @@
+ATOMIC_SPECIES
+H	1	H_ONCV_PBE-1.0.upf					#Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
+
+NUMERICAL_ORBITAL
+orb_Si.dat
+
+LATTICE_CONSTANT
+1.889766
+
+LATTICE_VECTORS
+0.0	2.708337	2.708337
+2.708337	0.0	2.708337
+2.708337	2.708337	0.0
+
+
+
+ATOMIC_POSITIONS
+Direct
+
+H
+0
+2
+0.125	0.125	0.125	0 0 0
+0.875	0.875	0.875	0 0 0
diff --git a/tests/integrate/190_PW_PBE0/jd b/tests/integrate/190_PW_PBE0/jd
@@ -0,0 +1 @@
+hybrid functionals for pw basis. note that this calculation is not physically correct, only for testing purpose.
diff --git a/tests/integrate/190_PW_PBE0/result.ref b/tests/integrate/190_PW_PBE0/result.ref
@@ -0,0 +1,4 @@
+etotref -30.5936375896797834
+etotperatomref -15.2968187948
+totalstressref 935.890087
+totaltimeref 12.91
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -136,6 +136,7 @@
 186_PW_SKG_10D10S
 186_PW_SKG_ALL
 186_PW_SNLKG_10D10S
+190_PW_PBE0
 201_NO_15_f_pseudopots
 201_NO_15_pseudopots
 201_NO_15_pseudopots_kpar

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +1 1 1 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+hybrid functionals for pw basis. note that this calculation is not physically correct, only for testing purpose.`