update surface chemistry example

mohanchen · mohanchen · commit 72aaccb73125 · 2025-04-30T12:32:19.000+08:00
diff --git a/source/module_hamilt_general/module_surchem/surchem.cpp b/source/module_hamilt_general/module_surchem/surchem.cpp
@@ -55,4 +55,4 @@ void surchem::clear()
 surchem::~surchem()
 {
     this->clear();
-}
+}
diff --git a/tests/integrate/315_NO_sol_H2O/INPUT b/tests/integrate/315_NO_sol_H2O/INPUT
@@ -5,13 +5,13 @@ pseudo_dir	../../PP_ORB
 orbital_dir	../../PP_ORB
 	
 gamma_only              1
-nbands			20
+nbands			5
 calculation 	scf
 basis_type		lcao
-cal_force           1
+cal_force       1
 
 #Parameters (Accuracy)
-ecutwfc			10
+ecutwfc			5
 scf_thr			1e-7
 scf_nmax	    50
 
diff --git a/tests/integrate/315_NO_sol_H2O/STRU b/tests/integrate/315_NO_sol_H2O/STRU
@@ -3,27 +3,27 @@ H 1.008 H_ONCV_PBE-1.0.upf
 O 15.9994 O_ONCV_PBE-1.0.upf
 
 NUMERICAL_ORBITAL
-H_gga_8au_60Ry_2s1p.orb
-O_gga_6au_60Ry_2s2p1d.orb
+H_gga_6au_60Ry_1s.orb
+O_gga_6au_60Ry_1s1p.orb
 
 LATTICE_CONSTANT
 1
 
 LATTICE_VECTORS
-20 0 0
-0 20 0
-0 0 20
+10 0 0
+0  8 0
+0  0 12
 
 ATOMIC_POSITIONS
 Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
 
 H
 0.0
 2
--23.196290411877 12.932693996280 6.850457923460 0 0 0
--24.006711594306 11.850811692381 9.324876689886 0 0 0
+0.00 0.00 0.00 0 0 0
+0.00 0.00 2.00 0 0 0
+
 O
 0.0
 1
--22.515669775626 12.546754901616 8.620909072323 0 0 0
-
+0.00 0.00 1.00 0 0 0
diff --git a/tests/integrate/315_NO_sol_H2O/result.ref b/tests/integrate/315_NO_sol_H2O/result.ref
@@ -1,6 +1,6 @@
-etotref -471.6384407542594
-etotperatomref -157.2128135848
-totalforceref 23.828811
-esolelref -5.7085809145
-esolcavref 1.5612111131
-totaltimeref 10.06
+etotref -443.7852518393088
+etotperatomref -147.9284172798
+totalforceref 187.944966
+esolelref -18.2295218889
+esolcavref 0.2142940852
+totaltimeref 0.57

Original file line number	Diff line number	Diff line change
`@@ -55,4 +55,4 @@ void surchem::clear()`
`55`	`55`	`surchem::~surchem()`
`56`	`56`	`{`
`57`	`57`	`this->clear();`
`58`		`-}`
	`58`	`+}`
Original file line number	Diff line number	Diff line change
`@@ -3,27 +3,27 @@ H 1.008 H_ONCV_PBE-1.0.upf`
`3`	`3`	`O 15.9994 O_ONCV_PBE-1.0.upf`
`4`	`4`
`5`	`5`	`NUMERICAL_ORBITAL`
`6`		`-H_gga_8au_60Ry_2s1p.orb`
`7`		`-O_gga_6au_60Ry_2s2p1d.orb`
	`6`	`+H_gga_6au_60Ry_1s.orb`
	`7`	`+O_gga_6au_60Ry_1s1p.orb`
`8`	`8`
`9`	`9`	`LATTICE_CONSTANT`
`10`	`10`	`1`
`11`	`11`
`12`	`12`	`LATTICE_VECTORS`
`13`		`-20 0 0`
`14`		`-0 20 0`
`15`		`-0 0 20`
	`13`	`+10 0 0`
	`14`	`+0 8 0`
	`15`	`+0 0 12`
`16`	`16`
`17`	`17`	`ATOMIC_POSITIONS`
`18`	`18`	`Cartesian # Cartesian(Unit is LATTICE_CONSTANT)`
`19`	`19`
`20`	`20`	`H`
`21`	`21`	`0.0`
`22`	`22`	`2`
`23`		`--23.196290411877 12.932693996280 6.850457923460 0 0 0`
`24`		`--24.006711594306 11.850811692381 9.324876689886 0 0 0`
	`23`	`+0.00 0.00 0.00 0 0 0`
	`24`	`+0.00 0.00 2.00 0 0 0`
	`25`	`+`
`25`	`26`	`O`
`26`	`27`	`0.0`
`27`	`28`	`1`
`28`		`--22.515669775626 12.546754901616 8.620909072323 0 0 0`
`29`		`-`
	`29`	`+0.00 0.00 1.00 0 0 0`