Update deepks_vdpre.cpp

ErjieWu · web-flow · commit 5c2b5b4849c8 · 2025-04-03T18:27:42.000+08:00
diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp
@@ -268,7 +268,7 @@ void DeePKS_domain::prepare_phialpha(const int nlocal,
                     std::complex<double> kphase = std::complex<double>(1.0, 0.0);
                     if (std::is_same<TK, std::complex<double>>::value)
                     {
-                        const double arg = (kvec_d[ik] * ModuleBase::Vector3<double>(dR)) * ModuleBase::TWO_PI;
+                        const double arg = -(kvec_d[ik] * ModuleBase::Vector3<double>(dR)) * ModuleBase::TWO_PI;
                         kphase = std::complex<double>(cos(arg), sin(arg));
                     }
                     TK_tensor* kpase_ptr = reinterpret_cast<TK_tensor*>(&kphase);

Original file line number	Diff line number	Diff line change
`@@ -268,7 +268,7 @@ void DeePKS_domain::prepare_phialpha(const int nlocal,`
`268`	`268`	`std::complex<double> kphase = std::complex<double>(1.0, 0.0);`
`269`	`269`	`if (std::is_same<TK, std::complex<double>>::value)`
`270`	`270`	`{`
`271`		`- const double arg = (kvec_d[ik] * ModuleBase::Vector3<double>(dR)) * ModuleBase::TWO_PI;`
	`271`	`+ const double arg = -(kvec_d[ik] * ModuleBase::Vector3<double>(dR)) * ModuleBase::TWO_PI;`
`272`	`272`	`kphase = std::complex<double>(cos(arg), sin(arg));`
`273`	`273`	`}`
`274`	`274`	`TK_tensor* kpase_ptr = reinterpret_cast<TK_tensor*>(&kphase);`