From 7100d4b51d2f311859b8ab747ab7d5ba931b4c3b Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Sun, 12 Oct 2025 14:16:57 +0800 Subject: [PATCH 1/8] Update update_cell.cpp to avoid numerical precision error issues. --- source/source_cell/update_cell.cpp | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/source/source_cell/update_cell.cpp b/source/source_cell/update_cell.cpp index 3768386e0c..187f962fd0 100644 --- a/source/source_cell/update_cell.cpp +++ b/source/source_cell/update_cell.cpp @@ -496,12 +496,13 @@ void periodic_boundary_adjustment(Atom* atoms, atom->taud[ia][ik] -= 1.0; } } - if (atom->taud[ia].x < 0 - || atom->taud[ia].y < 0 - || atom->taud[ia].z < 0 - || atom->taud[ia].x >= 1.0 - || atom->taud[ia].y >= 1.0 - || atom->taud[ia].z >= 1.0) + const double eps = 1e-12; + if (atom->taud[ia].x < -eps + || atom->taud[ia].y < -eps + || atom->taud[ia].z < -eps + || atom->taud[ia].x >= 1.0+eps + || atom->taud[ia].y >= 1.0+eps + || atom->taud[ia].z >= 1.0+eps) { GlobalV::ofs_warning << " atom type=" << it + 1 << " atom index=" << ia + 1 << std::endl; GlobalV::ofs_warning << " direct coordinate=" << atom->taud[ia].x << " " From 855a6fc983747b82421c0a605826de0becc50274 Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Fri, 24 Oct 2025 09:57:33 +0800 Subject: [PATCH 2/8] Update version to v3.9.0.17 --- source/source_main/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/source_main/version.h b/source/source_main/version.h index a7f8a07f6c..e55bfae0b6 100644 --- a/source/source_main/version.h +++ b/source/source_main/version.h @@ -1,3 +1,3 @@ #ifndef VERSION -#define VERSION "v3.9.0.16" +#define VERSION "v3.9.0.17" #endif From 28dd8c1b2176df8be30e0399d1f4d18ed1b67afd Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Fri, 24 Oct 2025 10:00:46 +0800 Subject: [PATCH 3/8] Update version to 3.9.0.17 Ready to release v3.9.0.17. From 340cfb91286b3d26cf5e7093151a1a234b9f5e9a Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Fri, 24 Oct 2025 10:01:09 +0800 Subject: [PATCH 4/8] Update version to 3.9.0.17 Ready to release v3.9.0.17. From 85e5c0c7710917bd647cc20264fb158ee4de115a Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Fri, 24 Oct 2025 10:01:53 +0800 Subject: [PATCH 5/8] Update version to 3.9.0.17 Ready to release v3.9.0.17. From de16d5d276836942ba5a13bfca337b3a1f7bc980 Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Fri, 24 Oct 2025 10:02:21 +0800 Subject: [PATCH 6/8] Update version to 3.9.0.17 Ready to release v3.9.0.17. From 476ef224ccf5cadefedb9c2c46f8eb54ef96be84 Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Fri, 24 Oct 2025 10:02:59 +0800 Subject: [PATCH 7/8] Update version to 3.9.0.17 Ready to release v3.9.0.17. From 010b4e4c01db39cce34ed6f3b613a363d1985fd1 Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Sun, 26 Oct 2025 20:01:09 +0800 Subject: [PATCH 8/8] Add include for elecstate_lcao in edm.cpp --- source/source_lcao/edm.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/source_lcao/edm.cpp b/source/source_lcao/edm.cpp index 7937a503ac..2a02afcaaf 100644 --- a/source/source_lcao/edm.cpp +++ b/source/source_lcao/edm.cpp @@ -1,5 +1,6 @@ #include "FORCE.h" #include "source_estate/module_dm/cal_dm_psi.h" +#include "source_estate/elecstate_lcao.h" #include "source_base/memory.h" #include "source_io/module_parameter/parameter.h" template<> @@ -100,4 +101,4 @@ elecstate::DensityMatrix, double> Force_LCAO