test 3

haozhihan · haozhihan · commit 567eee68bd33 · 2024-11-30T00:20:05.000+08:00
diff --git a/source/module_psi/psi_init.cpp b/source/module_psi/psi_init.cpp
@@ -32,7 +32,7 @@ PSIInit<T, Device>::PSIInit(const std::string& init_wfc_in,
     }
     else
     {
-        if (PARAM.inp.init_wfc == "file" || PARAM.inp.init_wfc == "atomic" || PARAM.inp.device == "gpu"
+        if (PARAM.inp.init_wfc == "file" || PARAM.inp.init_wfc == "random" || PARAM.inp.device == "gpu"
             || PARAM.inp.esolver_type == "sdft")
         {
             this->init_psi_method = "old"; // old method;
diff --git a/tests/integrate/133_PW_DJ_PK/INPUT b/tests/integrate/133_PW_DJ_PK/INPUT
@@ -12,8 +12,6 @@ scf_nmax			20
 basis_type		pw
 relax_nmax                   1
 
-#init_wfc       random
-
 ks_solver           cg
 mixing_type         broyden
 mixing_beta         0.7

Original file line number	Diff line number	Diff line change
`@@ -32,7 +32,7 @@ PSIInit<T, Device>::PSIInit(const std::string& init_wfc_in,`
`32`	`32`	`}`
`33`	`33`	`else`
`34`	`34`	`{`
`35`		`- if (PARAM.inp.init_wfc == "file" \|\| PARAM.inp.init_wfc == "atomic" \|\| PARAM.inp.device == "gpu"`
	`35`	`+ if (PARAM.inp.init_wfc == "file" \|\| PARAM.inp.init_wfc == "random" \|\| PARAM.inp.device == "gpu"`
`36`	`36`	`\|\| PARAM.inp.esolver_type == "sdft")`
`37`	`37`	`{`
`38`	`38`	`this->init_psi_method = "old"; // old method;`