From a7deaa1e7b8c83a985af06538852b313260c50d5 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Fri, 18 Oct 2024 23:04:56 +0800 Subject: [PATCH 01/15] Remove diagh Pointer in lcao solver tests --- source/module_hsolver/test/diago_lapack_test.cpp | 1 - source/module_hsolver/test/diago_lcao_test.cpp | 1 - 2 files changed, 2 deletions(-) diff --git a/source/module_hsolver/test/diago_lapack_test.cpp b/source/module_hsolver/test/diago_lapack_test.cpp index 28ada7140a..cb3eb3f403 100644 --- a/source/module_hsolver/test/diago_lapack_test.cpp +++ b/source/module_hsolver/test/diago_lapack_test.cpp @@ -127,7 +127,6 @@ class DiagoLapackPrepare std::vector h; std::vector s; HamiltTEST hmtest; - // hsolver::DiagH* dh = nullptr; psi::Psi psi; std::vector e_solver; std::vector e_lapack; diff --git a/source/module_hsolver/test/diago_lcao_test.cpp b/source/module_hsolver/test/diago_lcao_test.cpp index 77e392ad5a..8feefecfe3 100644 --- a/source/module_hsolver/test/diago_lcao_test.cpp +++ b/source/module_hsolver/test/diago_lcao_test.cpp @@ -95,7 +95,6 @@ class DiagoPrepare std::vector s; std::vector h_local; std::vector s_local; - // hsolver::DiagH* dh = 0; psi::Psi psi; std::vector e_solver; std::vector e_lapack; From 1ad461c176f00994d4692b4706fd30ab19a6b333 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 16:16:31 +0800 Subject: [PATCH 02/15] Remove const_nums in diagh.h --- source/module_hsolver/diagh.h | 9 --------- 1 file changed, 9 deletions(-) diff --git a/source/module_hsolver/diagh.h b/source/module_hsolver/diagh.h index 9ebc3f664f..5d3cb2dfc9 100644 --- a/source/module_hsolver/diagh.h +++ b/source/module_hsolver/diagh.h @@ -12,15 +12,6 @@ #include "mpi.h" #endif -// template -// struct const_nums -// { -// const_nums(); -// T zero; -// T one; -// T neg_one; -// }; - namespace hsolver { From 1de9fb56059425e2881b4df5e15dc8dca2a814e0 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 16:25:31 +0800 Subject: [PATCH 03/15] Remove diago_david dependency on diagh.h --- source/module_hsolver/diago_david.cpp | 1 + source/module_hsolver/diago_david.h | 10 ++++++++-- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp index 9f77d687ea..c999841e61 100644 --- a/source/module_hsolver/diago_david.cpp +++ b/source/module_hsolver/diago_david.cpp @@ -1,6 +1,7 @@ #include "diago_david.h" #include "module_base/timer.h" +#include "module_base/tool_title.h" #include "module_base/module_device/device.h" #include "module_hsolver/kernels/dngvd_op.h" diff --git a/source/module_hsolver/diago_david.h b/source/module_hsolver/diago_david.h index 576e36eed4..3b7694ccca 100644 --- a/source/module_hsolver/diago_david.h +++ b/source/module_hsolver/diago_david.h @@ -1,9 +1,15 @@ #ifndef DIAGODAVID_H #define DIAGODAVID_H -#include "diagh.h" +#include "module_base/macros.h" +#include "module_base/module_device/device.h" +#include "module_base/module_device/memory_op.h" + #include "module_hsolver/diag_comm_info.h" +#include +#include + namespace hsolver { @@ -199,7 +205,7 @@ class DiagoDavid using syncmem_h2d_op = base_device::memory::synchronize_memory_op; using syncmem_d2h_op = base_device::memory::synchronize_memory_op; - using hpsi_info = typename hamilt::Operator::hpsi_info; + // using hpsi_info = typename hamilt::Operator::hpsi_info; // Dependence of hpsi removed const T *one = nullptr, *zero = nullptr, *neg_one = nullptr; const T one_ = static_cast(1.0), zero_ = static_cast(0.0), neg_one_ = static_cast(-1.0); From 1f1fbf2ab1e8385e6bd780adafc5886c0a800ca7 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 16:30:14 +0800 Subject: [PATCH 04/15] Remove diago_dav_subspace dependency on diagh.h --- source/module_hsolver/diago_dav_subspace.h | 6 +++++- source/module_hsolver/diago_david.h | 6 +++--- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/source/module_hsolver/diago_dav_subspace.h b/source/module_hsolver/diago_dav_subspace.h index 68c3f05547..c335513a71 100644 --- a/source/module_hsolver/diago_dav_subspace.h +++ b/source/module_hsolver/diago_dav_subspace.h @@ -1,10 +1,14 @@ #ifndef DIAGO_NEW_DAV_H #define DIAGO_NEW_DAV_H -#include "diagh.h" +#include "module_base/macros.h" // GetRealType +#include "module_base/module_device/device.h" // base_device +#include "module_base/module_device/memory_op.h"// base_device::memory" + #include "module_hsolver/diag_comm_info.h" #include "module_hsolver/diag_const_nums.h" +#include #include namespace hsolver diff --git a/source/module_hsolver/diago_david.h b/source/module_hsolver/diago_david.h index 3b7694ccca..62ffc2654f 100644 --- a/source/module_hsolver/diago_david.h +++ b/source/module_hsolver/diago_david.h @@ -1,9 +1,9 @@ #ifndef DIAGODAVID_H #define DIAGODAVID_H -#include "module_base/macros.h" -#include "module_base/module_device/device.h" -#include "module_base/module_device/memory_op.h" +#include "module_base/macros.h" // GetRealType +#include "module_base/module_device/device.h" // base_device +#include "module_base/module_device/memory_op.h"// base_device::memory #include "module_hsolver/diag_comm_info.h" From 9892dd8049de9ccb8b9d0bafabb293b91701e055 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 16:33:16 +0800 Subject: [PATCH 05/15] Remove diago_cg dependency on diagh.h --- source/module_hsolver/diago_cg.cpp | 2 ++ source/module_hsolver/diago_cg.h | 1 - source/module_hsolver/diago_david.cpp | 4 ++-- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/source/module_hsolver/diago_cg.cpp b/source/module_hsolver/diago_cg.cpp index 23e7367d71..18e3743b94 100644 --- a/source/module_hsolver/diago_cg.cpp +++ b/source/module_hsolver/diago_cg.cpp @@ -8,6 +8,8 @@ #include #include #include +#include // ModuleBase::TITLE +#include // ModuleBase::GlobalFunc::NOTE #include using namespace hsolver; diff --git a/source/module_hsolver/diago_cg.h b/source/module_hsolver/diago_cg.h index 1b64cfe4e8..d5c8c4e209 100644 --- a/source/module_hsolver/diago_cg.h +++ b/source/module_hsolver/diago_cg.h @@ -4,7 +4,6 @@ #include #include -#include #include #include diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp index c999841e61..74eabee6ac 100644 --- a/source/module_hsolver/diago_david.cpp +++ b/source/module_hsolver/diago_david.cpp @@ -1,7 +1,7 @@ #include "diago_david.h" -#include "module_base/timer.h" -#include "module_base/tool_title.h" +#include "module_base/timer.h" // ModuleBase::timer::tick +#include "module_base/tool_title.h" // ModuleBase::TITLE #include "module_base/module_device/device.h" #include "module_hsolver/kernels/dngvd_op.h" From 6390908ff89540c2357291789fc30d14726fe03b Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 16:36:09 +0800 Subject: [PATCH 06/15] Remove diago_bpcg dependency on diagh.h --- source/module_hsolver/diago_bpcg.h | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/source/module_hsolver/diago_bpcg.h b/source/module_hsolver/diago_bpcg.h index 940a3aeb5a..c14472de2e 100644 --- a/source/module_hsolver/diago_bpcg.h +++ b/source/module_hsolver/diago_bpcg.h @@ -1,8 +1,7 @@ #ifndef DIAGO_BPCG_H_ #define DIAGO_BPCG_H_ -#include "diagh.h" -#include "module_base/complexmatrix.h" +#include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include "module_base/module_device/types.h" From 54267a566fef557a16c5bab044da44d4b3dbc204 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 16:41:19 +0800 Subject: [PATCH 07/15] Remove diago_lapack&scalapack dependency on diagh.h --- source/module_hsolver/diago_lapack.h | 2 -- source/module_hsolver/diago_scalapack.h | 4 +++- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/source/module_hsolver/diago_lapack.h b/source/module_hsolver/diago_lapack.h index 0bf93dfe2b..3ed0290226 100644 --- a/source/module_hsolver/diago_lapack.h +++ b/source/module_hsolver/diago_lapack.h @@ -8,8 +8,6 @@ #ifndef DIAGOLAPACK_H #define DIAGOLAPACK_H -#include "diagh.h" -#include "module_base/complexmatrix.h" #include "module_base/matrix.h" #include "module_basis/module_ao/parallel_orbitals.h" diff --git a/source/module_hsolver/diago_scalapack.h b/source/module_hsolver/diago_scalapack.h index a2fac453b7..1ac2e31ab4 100644 --- a/source/module_hsolver/diago_scalapack.h +++ b/source/module_hsolver/diago_scalapack.h @@ -12,7 +12,9 @@ #include #include -#include "diagh.h" +#include "module_base/macros.h" // GetRealType +#include "module_hamilt_general/hamilt.h" +#include "module_psi/psi.h" #include "module_base/complexmatrix.h" #include "module_base/matrix.h" #include "module_basis/module_ao/parallel_orbitals.h" From 2c90744c74b1c2b4041ac1927769726dff9c4430 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 18:32:40 +0800 Subject: [PATCH 08/15] Remove diago_lapack dependency on diagh.h --- source/module_hsolver/diago_lapack.h | 1 + 1 file changed, 1 insertion(+) diff --git a/source/module_hsolver/diago_lapack.h b/source/module_hsolver/diago_lapack.h index 3ed0290226..cddc48cfd5 100644 --- a/source/module_hsolver/diago_lapack.h +++ b/source/module_hsolver/diago_lapack.h @@ -8,6 +8,7 @@ #ifndef DIAGOLAPACK_H #define DIAGOLAPACK_H +#include "module_base/macros.h" // GetRealType #include "module_base/matrix.h" #include "module_basis/module_ao/parallel_orbitals.h" From ac9ee5789911b2f76c3a3956b5ab645a3a1a1576 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 18:49:36 +0800 Subject: [PATCH 09/15] Add hamilt.h to diago_lapack --- source/module_hsolver/diago_lapack.h | 1 + 1 file changed, 1 insertion(+) diff --git a/source/module_hsolver/diago_lapack.h b/source/module_hsolver/diago_lapack.h index cddc48cfd5..f787b9054f 100644 --- a/source/module_hsolver/diago_lapack.h +++ b/source/module_hsolver/diago_lapack.h @@ -9,6 +9,7 @@ #define DIAGOLAPACK_H #include "module_base/macros.h" // GetRealType +#include "module_hamilt_general/hamilt.h" #include "module_base/matrix.h" #include "module_basis/module_ao/parallel_orbitals.h" From 12597e132e00cb1f910db6588e2ae4744f4f62e0 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 19:10:19 +0800 Subject: [PATCH 10/15] Remove diago_elpa dependency on diagh.h --- source/module_hsolver/diago_elpa.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/module_hsolver/diago_elpa.h b/source/module_hsolver/diago_elpa.h index 7e226d73e9..0ebe236ddb 100644 --- a/source/module_hsolver/diago_elpa.h +++ b/source/module_hsolver/diago_elpa.h @@ -1,7 +1,8 @@ #ifndef DIAGOELPA_H #define DIAGOELPA_H -#include "diagh.h" +#include "module_base/macros.h" // GetRealType +#include "module_hamilt_general/hamilt.h" #include "module_basis/module_ao/parallel_orbitals.h" namespace hsolver From a5c0a1f5581abc1075dd02818e6aaaf41991b8f4 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 19:17:02 +0800 Subject: [PATCH 11/15] Remove diago_cusolver dependency on diagh.h --- source/module_hsolver/diago_cusolver.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/module_hsolver/diago_cusolver.h b/source/module_hsolver/diago_cusolver.h index 69ab21b949..ed67357f3f 100644 --- a/source/module_hsolver/diago_cusolver.h +++ b/source/module_hsolver/diago_cusolver.h @@ -1,7 +1,8 @@ #ifndef DIAGOCUSOLVER_H #define DIAGOCUSOLVER_H -#include "diagh.h" +#include "module_base/macros.h" // GetRealType +#include "module_hamilt_general/hamilt.h" #include "module_basis/module_ao/parallel_orbitals.h" #include "module_hsolver/kernels/cuda/diag_cusolver.cuh" // #include "module_hsolver/kernels/cuda/dngvd_op.cu" From 8d6a511489593bf4dec41b63181e91a665fa1555 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 19:17:48 +0800 Subject: [PATCH 12/15] Remove diago_pexsi dependency on diagh.h --- source/module_hsolver/diago_pexsi.h | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/module_hsolver/diago_pexsi.h b/source/module_hsolver/diago_pexsi.h index 6ef9787ab2..e593e3b669 100644 --- a/source/module_hsolver/diago_pexsi.h +++ b/source/module_hsolver/diago_pexsi.h @@ -3,7 +3,8 @@ #include #include -#include "diagh.h" +#include "module_base/macros.h" // GetRealType +#include "module_hamilt_general/hamilt.h" #include "module_base/global_variable.h" #include "module_basis/module_ao/parallel_orbitals.h" #include "module_pexsi/pexsi_solver.h" From d12b972d7851da17ff8f4d65309a944a328d3761 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 19:28:30 +0800 Subject: [PATCH 13/15] Remove diago_cusolvermp&elpa_native dependency on diagh.h --- source/module_hsolver/diago_cusolvermp.h | 2 +- source/module_hsolver/diago_elpa_native.h | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/source/module_hsolver/diago_cusolvermp.h b/source/module_hsolver/diago_cusolvermp.h index 4a5039cd2b..30dbfc5459 100644 --- a/source/module_hsolver/diago_cusolvermp.h +++ b/source/module_hsolver/diago_cusolvermp.h @@ -2,7 +2,7 @@ #define DIAGO_CUSOLVERMPH #ifdef __CUSOLVERMP -#include "diagh.h" +#include "module_hamilt_general/hamilt.h" #include "module_base/macros.h" #include "module_basis/module_ao/parallel_orbitals.h" #include "module_hsolver/kernels/cuda/diag_cusolvermp.cuh" diff --git a/source/module_hsolver/diago_elpa_native.h b/source/module_hsolver/diago_elpa_native.h index af9612df1f..63415b79a7 100644 --- a/source/module_hsolver/diago_elpa_native.h +++ b/source/module_hsolver/diago_elpa_native.h @@ -1,7 +1,8 @@ #ifndef DIAGOELPANATIVE_H #define DIAGOELPANATIVE_H -#include "diagh.h" +#include "module_base/macros.h" // GetRealType +#include "module_hamilt_general/hamilt.h" #include "module_basis/module_ao/parallel_orbitals.h" namespace hsolver From a5a900e05c2d3394ff0596bbae938b4764005d55 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 20:02:18 +0800 Subject: [PATCH 14/15] Remove hsolver_lcaopw dependency on diagh.h --- source/module_hsolver/hsolver_lcaopw.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/source/module_hsolver/hsolver_lcaopw.cpp b/source/module_hsolver/hsolver_lcaopw.cpp index 6782df33b7..f5dc48fe67 100644 --- a/source/module_hsolver/hsolver_lcaopw.cpp +++ b/source/module_hsolver/hsolver_lcaopw.cpp @@ -8,7 +8,6 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "module_hamilt_pw/hamilt_pwdft/wavefunc.h" -#include "module_hsolver/diagh.h" #include "module_hsolver/diago_iter_assist.h" #include "module_parameter/parameter.h" From 5dece2d326f96980b668f5bea1845d86dc2a3569 Mon Sep 17 00:00:00 2001 From: Chen Nuo <49788094+Cstandardlib@users.noreply.github.com> Date: Tue, 22 Oct 2024 20:06:12 +0800 Subject: [PATCH 15/15] Remove hsolver dependency on diagh.h --- source/module_hsolver/hsolver.h | 1 - 1 file changed, 1 deletion(-) diff --git a/source/module_hsolver/hsolver.h b/source/module_hsolver/hsolver.h index 079132eaca..593b0526c2 100644 --- a/source/module_hsolver/hsolver.h +++ b/source/module_hsolver/hsolver.h @@ -1,7 +1,6 @@ #ifndef HSOLVER_H #define HSOLVER_H -#include "diagh.h" #include "module_base/macros.h" #include "module_elecstate/elecstate.h" #include "module_hamilt_general/hamilt.h"