From 4614c7b71cfaf3df6329267821d48b6b3b29a372 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Sun, 5 Jan 2025 20:39:29 +0800 Subject: [PATCH] add const in module_lr --- source/module_lr/AX/AX.h | 12 ++++++------ source/module_lr/AX/AX_parallel.cpp | 2 +- source/module_lr/AX/AX_serial.cpp | 4 ++-- source/module_lr/dm_trans/dm_trans.h | 6 +++--- source/module_lr/dm_trans/dm_trans_parallel.cpp | 4 ++-- source/module_lr/dm_trans/dm_trans_serial.cpp | 8 ++++---- source/module_lr/hamilt_casida.h | 6 +++--- source/module_lr/hamilt_ulr.hpp | 6 +++--- 8 files changed, 24 insertions(+), 24 deletions(-) diff --git a/source/module_lr/AX/AX.h b/source/module_lr/AX/AX.h index cb5e9f18f6..c1cdac3532 100644 --- a/source/module_lr/AX/AX.h +++ b/source/module_lr/AX/AX.h @@ -13,13 +13,13 @@ namespace LR const psi::Psi& c, const int& nocc, const int& nvirt, - double* AX_istate); + double* const AX_istate); void cal_AX_blas( const std::vector& V_istate, const psi::Psi& c, const int& nocc, const int& nvirt, - double* AX_istate, + double* const AX_istate, const bool add_on = true); #ifdef __MPI void cal_AX_pblas( @@ -31,7 +31,7 @@ namespace LR const int& nocc, const int& nvirt, const Parallel_2D& pX, - double* AX_istate, + double* const AX_istate, const bool add_on=true); #endif // complex @@ -40,13 +40,13 @@ namespace LR const psi::Psi>& c, const int& nocc, const int& nvirt, - std::complex* AX_istate); + std::complex* const AX_istate); void cal_AX_blas( const std::vector& V_istate, const psi::Psi>& c, const int& nocc, const int& nvirt, - std::complex* AX_istate, + std::complex* const AX_istate, const bool add_on = true); #ifdef __MPI @@ -59,7 +59,7 @@ namespace LR const int& nocc, const int& nvirt, const Parallel_2D& pX, - std::complex* AX_istate, + std::complex* const AX_istate, const bool add_on = true); #endif } \ No newline at end of file diff --git a/source/module_lr/AX/AX_parallel.cpp b/source/module_lr/AX/AX_parallel.cpp index 221962416e..c5b956bac6 100644 --- a/source/module_lr/AX/AX_parallel.cpp +++ b/source/module_lr/AX/AX_parallel.cpp @@ -71,7 +71,7 @@ namespace LR const int& nocc, const int& nvirt, const Parallel_2D& pX, - std::complex* AX_istate, + std::complex* const AX_istate, const bool add_on) { ModuleBase::TITLE("hamilt_lrtd", "cal_AX_plas"); diff --git a/source/module_lr/AX/AX_serial.cpp b/source/module_lr/AX/AX_serial.cpp index abe990e5ff..234d4412dd 100644 --- a/source/module_lr/AX/AX_serial.cpp +++ b/source/module_lr/AX/AX_serial.cpp @@ -40,7 +40,7 @@ namespace LR const psi::Psi>& c, const int& nocc, const int& nvirt, - std::complex* AX_istate) + std::complex* const AX_istate) { ModuleBase::TITLE("hamilt_lrtd", "cal_AX_forloop"); const int nks = V_istate.size(); @@ -107,7 +107,7 @@ namespace LR const psi::Psi>& c, const int& nocc, const int& nvirt, - std::complex* AX_istate, + std::complex* const AX_istate, const bool add_on) { ModuleBase::TITLE("hamilt_lrtd", "cal_AX_blas"); diff --git a/source/module_lr/dm_trans/dm_trans.h b/source/module_lr/dm_trans/dm_trans.h index 385d33defb..77cb0870f1 100644 --- a/source/module_lr/dm_trans/dm_trans.h +++ b/source/module_lr/dm_trans/dm_trans.h @@ -14,7 +14,7 @@ namespace LR /// \f[ \tilde{\rho}_{\mu_j\mu_b}=\sum_{jb}c_{j,\mu_j}X_{jb}c^*_{b,\mu_b} \f] template std::vector cal_dm_trans_pblas( - const T* X_istate, + const T* const X_istate, const Parallel_2D& px, const psi::Psi& c, const Parallel_2D& pc, @@ -29,7 +29,7 @@ namespace LR /// @brief calculate the 2d-block transition density matrix in AO basis using ?gemm template std::vector cal_dm_trans_blas( - const T* X_istate, + const T* const X_istate, const psi::Psi& c, const int& nocc, const int& nvirt, const bool renorm_k = true, @@ -39,7 +39,7 @@ namespace LR /// @brief calculate the 2d-block transition density matrix in AO basis using for loop (for test) template std::vector cal_dm_trans_forloop_serial( - const T* X_istate, + const T* const X_istate, const psi::Psi& c, const int& nocc, const int& nvirt, const bool renorm_k = true, diff --git a/source/module_lr/dm_trans/dm_trans_parallel.cpp b/source/module_lr/dm_trans/dm_trans_parallel.cpp index e230ddbc00..701bd87621 100644 --- a/source/module_lr/dm_trans/dm_trans_parallel.cpp +++ b/source/module_lr/dm_trans/dm_trans_parallel.cpp @@ -10,7 +10,7 @@ namespace LR // c: nao*nbands in para2d, nbands*nao in psi (row-para and constructed: nao) // X: nvirt*nocc in para2d, nocc*nvirt in psi (row-para and constructed: nvirt) template <> -std::vector cal_dm_trans_pblas(const double* X_istate, +std::vector cal_dm_trans_pblas(const double* const X_istate, const Parallel_2D& px, const psi::Psi& c, const Parallel_2D& pc, @@ -62,7 +62,7 @@ std::vector cal_dm_trans_pblas(const double* X_istate, return dm_trans; } template <> -std::vector cal_dm_trans_pblas(const std::complex* X_istate, +std::vector cal_dm_trans_pblas(const std::complex* const X_istate, const Parallel_2D& px, const psi::Psi>& c, const Parallel_2D& pc, diff --git a/source/module_lr/dm_trans/dm_trans_serial.cpp b/source/module_lr/dm_trans/dm_trans_serial.cpp index 70dc6e6542..2a098c08c4 100644 --- a/source/module_lr/dm_trans/dm_trans_serial.cpp +++ b/source/module_lr/dm_trans/dm_trans_serial.cpp @@ -6,7 +6,7 @@ namespace LR { template<> std::vector cal_dm_trans_forloop_serial( - const double* X_istate, + const double* const X_istate, const psi::Psi& c, const int& nocc, const int& nvirt, @@ -41,7 +41,7 @@ namespace LR } template<> std::vector cal_dm_trans_forloop_serial( - const std::complex* X_istate, + const std::complex* const X_istate, const psi::Psi>& c, const int& nocc, const int& nvirt, @@ -78,7 +78,7 @@ namespace LR template<> std::vector cal_dm_trans_blas( - const double* X_istate, + const double* const X_istate, const psi::Psi& c, const int& nocc, const int& nvirt, @@ -112,7 +112,7 @@ namespace LR template<> std::vector cal_dm_trans_blas( - const std::complex* X_istate, + const std::complex* const X_istate, const psi::Psi>& c, const int& nocc, const int& nvirt, diff --git a/source/module_lr/hamilt_casida.h b/source/module_lr/hamilt_casida.h index 47eeb05a7a..b28ad9fde8 100644 --- a/source/module_lr/hamilt_casida.h +++ b/source/module_lr/hamilt_casida.h @@ -115,7 +115,7 @@ namespace LR } #endif - this->cal_dm_trans = [&, this](const int& is, const T* X)->void + this->cal_dm_trans = [&, this](const int& is, const T* const X)->void { const auto psi_ks_is = LR_Util::get_psi_spin(psi_ks_in, is, nk); #ifdef __MPI @@ -134,7 +134,7 @@ namespace LR std::vector matrix()const; - void hPsi(const T* psi_in, T* hpsi, const int ld_psi, const int& nband) const + void hPsi(const T* const psi_in, T* const hpsi, const int ld_psi, const int& nband) const { assert(ld_psi == nk * pX[0].get_local_size()); for (int ib = 0;ib < nband;++ib) @@ -189,6 +189,6 @@ namespace LR /// first node operator, add operations from each operators hamilt::Operator* ops = nullptr; - std::function cal_dm_trans; + std::function cal_dm_trans; }; } diff --git a/source/module_lr/hamilt_ulr.hpp b/source/module_lr/hamilt_ulr.hpp index 77ee62ce73..c058d14803 100644 --- a/source/module_lr/hamilt_ulr.hpp +++ b/source/module_lr/hamilt_ulr.hpp @@ -68,7 +68,7 @@ namespace LR } #endif - this->cal_dm_trans = [&, this](const int& is, const T* X)->void + this->cal_dm_trans = [&, this](const int& is, const T* const X)->void { const auto psi_ks_is = LR_Util::get_psi_spin(psi_ks_in, is, nk); // LR_Util::print_value(X, pX_in[is].get_local_size()); @@ -88,7 +88,7 @@ namespace LR { for (auto& op : ops) { delete op; } } - void hPsi(const T* psi_in, T* hpsi, const int ld_psi, const int& nband) const + void hPsi(const T* const psi_in, T* const hpsi, const int ld_psi, const int& nband) const { ModuleBase::TITLE("HamiltULR", "hPsi"); assert(ld_psi == this->ldim); @@ -224,7 +224,7 @@ namespace LR /// Hxc+Exx: size=nbands, store the result of each bands for common use std::unique_ptr> DM_trans; - std::function cal_dm_trans; + std::function cal_dm_trans; const bool tdm_sym = false; ///< whether to symmetrize the transition density matrix }; } \ No newline at end of file