diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/module_elecstate/elecstate_pw.cpp index f55f2ec447..0b4fbe0368 100644 --- a/source/module_elecstate/elecstate_pw.cpp +++ b/source/module_elecstate/elecstate_pw.cpp @@ -271,7 +271,7 @@ void ElecStatePW::cal_becsum(const psi::Psi& psi) { const T one{1, 0}; const T zero{0, 0}; - const int npol = psi.npol; + const int npol = psi.get_npol(); const int npwx = psi.get_nbasis() / npol; const int nbands = psi.get_nbands() * npol; const int nkb = this->ppcell->nkb; diff --git a/source/module_hamilt_general/operator.cpp b/source/module_hamilt_general/operator.cpp index 008d5e30e3..3f9e43a99c 100644 --- a/source/module_hamilt_general/operator.cpp +++ b/source/module_hamilt_general/operator.cpp @@ -63,7 +63,7 @@ typename Operator::hpsi_info Operator::hPsi(hpsi_info& inp delete this->hpsi; this->hpsi = new psi::Psi(hpsi_pointer, 1, - nbands / psi_input->npol, + nbands / psi_input->get_npol(), psi_input->get_nbasis(), psi_input->get_nbasis(), true); @@ -86,7 +86,7 @@ typename Operator::hpsi_info Operator::hPsi(hpsi_info& inp default: op->act(nbands, psi_input->get_nbasis(), - psi_input->npol, + psi_input->get_npol(), tmpsi_in, this->hpsi->get_pointer(), psi_input->get_current_nbas(), @@ -105,7 +105,7 @@ typename Operator::hpsi_info Operator::hPsi(hpsi_info& inp } ModuleBase::timer::tick("Operator", "hPsi"); - return hpsi_info(this->hpsi, psi::Range(1, 0, 0, nbands / psi_input->npol), hpsi_pointer); + return hpsi_info(this->hpsi, psi::Range(1, 0, 0, nbands / psi_input->get_npol()), hpsi_pointer); } template diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp index 94c5c74db7..25b2e4e879 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp @@ -66,7 +66,7 @@ void spinconstrain::SpinConstrain>::cal_mi_pw() psi::Psi, base_device::DEVICE_CPU>* psi_t = static_cast, base_device::DEVICE_CPU>*>(this->psi); const int nbands = psi_t->get_nbands(); const int nks = psi_t->get_nk(); - const int npol = psi_t->npol; + const int npol = psi_t->get_npol(); for(int ik = 0; ik < nks; ik++) { psi_t->fix_k(ik); @@ -112,7 +112,7 @@ void spinconstrain::SpinConstrain>::cal_mi_pw() psi::Psi, base_device::DEVICE_GPU>* psi_t = static_cast, base_device::DEVICE_GPU>*>(this->psi); const int nbands = psi_t->get_nbands(); const int nks = psi_t->get_nk(); - const int npol = psi_t->npol; + const int npol = psi_t->get_npol(); for(int ik = 0; ik < nks; ik++) { psi_t->fix_k(ik); diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp index 87a2fa41cc..c4eaca5755 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp @@ -199,7 +199,7 @@ void spinconstrain::SpinConstrain>::cal_mw_from_lambda(int hamilt::Hamilt, base_device::DEVICE_CPU>* hamilt_t = static_cast, base_device::DEVICE_CPU>*>(this->p_hamilt); auto* onsite_p = projectors::OnsiteProjector::get_instance(); nbands = psi_t->get_nbands(); - npol = psi_t->npol; + npol = psi_t->get_npol(); nkb = onsite_p->get_tot_nproj(); nk = psi_t->get_nk(); nh_iat = &onsite_p->get_nh(0); @@ -252,7 +252,7 @@ void spinconstrain::SpinConstrain>::cal_mw_from_lambda(int hamilt::Hamilt, base_device::DEVICE_GPU>* hamilt_t = static_cast, base_device::DEVICE_GPU>*>(this->p_hamilt); auto* onsite_p = projectors::OnsiteProjector::get_instance(); nbands = psi_t->get_nbands(); - npol = psi_t->npol; + npol = psi_t->get_npol(); nkb = onsite_p->get_tot_nproj(); nk = psi_t->get_nk(); nh_iat = &onsite_p->get_nh(0); @@ -382,7 +382,7 @@ void spinconstrain::SpinConstrain>::update_psi_charge(const hamilt::Hamilt, base_device::DEVICE_CPU>* hamilt_t = static_cast, base_device::DEVICE_CPU>*>(this->p_hamilt); auto* onsite_p = projectors::OnsiteProjector::get_instance(); nbands = psi_t->get_nbands(); - npol = psi_t->npol; + npol = psi_t->get_npol(); nkb = onsite_p->get_tot_nproj(); nk = psi_t->get_nk(); nh_iat = &onsite_p->get_nh(0); @@ -454,7 +454,7 @@ void spinconstrain::SpinConstrain>::update_psi_charge(const hamilt::Hamilt, base_device::DEVICE_GPU>* hamilt_t = static_cast, base_device::DEVICE_GPU>*>(this->p_hamilt); auto* onsite_p = projectors::OnsiteProjector::get_instance(); nbands = psi_t->get_nbands(); - npol = psi_t->npol; + npol = psi_t->get_npol(); nkb = onsite_p->get_tot_nproj(); nk = psi_t->get_nk(); nh_iat = &onsite_p->get_nh(0); diff --git a/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp b/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp index cc0c3a6c30..4f3bd4abb8 100644 --- a/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp +++ b/source/module_hamilt_lcao/module_dftu/dftu_pw.cpp @@ -29,11 +29,11 @@ void DFTU::cal_occ_pw(const int iter, const void* psi_in, const ModuleBase::matr psi_p->fix_k(ik); onsite_p->tabulate_atomic(ik); - onsite_p->overlap_proj_psi(nbands*psi_p->npol, psi_p->get_pointer()); + onsite_p->overlap_proj_psi(nbands * psi_p->get_npol(), psi_p->get_pointer()); const std::complex* becp = onsite_p->get_h_becp(); // becp(nbands*npol , nkb) // mag = wg * \sum_{nh}becp * becp - int nkb = onsite_p->get_size_becp() / nbands / psi_p->npol; + int nkb = onsite_p->get_size_becp() / nbands / psi_p->get_npol(); int begin_ih = 0; for(int iat = 0; iat < cell.nat; iat++) { @@ -88,11 +88,11 @@ void DFTU::cal_occ_pw(const int iter, const void* psi_in, const ModuleBase::matr psi_p->fix_k(ik); onsite_p->tabulate_atomic(ik); - onsite_p->overlap_proj_psi(nbands*psi_p->npol, psi_p->get_pointer()); + onsite_p->overlap_proj_psi(nbands*psi_p->get_npol(), psi_p->get_pointer()); const std::complex* becp = onsite_p->get_h_becp(); // becp(nbands*npol , nkb) // mag = wg * \sum_{nh}becp * becp - int nkb = onsite_p->get_size_becp() / nbands / psi_p->npol; + int nkb = onsite_p->get_size_becp() / nbands / psi_p->get_npol(); int begin_ih = 0; for(int iat = 0; iat < cell.nat; iat++) { diff --git a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp b/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp index 2bb69dc131..32a4902221 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/onsite_projector.cpp @@ -165,7 +165,7 @@ void projectors::OnsiteProjector::init(const std::string& orbital_dir RadialProjection::RadialProjector::_build_backward_map(it2iproj, lproj, irow2it_, irow2iproj_, irow2m_); RadialProjection::RadialProjector::_build_forward_map(it2ia, it2iproj, lproj, itiaiprojm2irow_); //rp_._build_sbt_tab(rgrid, projs, lproj, nq, dq); - rp_._build_sbt_tab(nproj, rgrid, projs, lproj, nq, dq, ucell_in->omega, psi.npol, tab, nhtol); + rp_._build_sbt_tab(nproj, rgrid, projs, lproj, nq, dq, ucell_in->omega, psi.get_npol(), tab, nhtol); // For being compatible with present cal_force and cal_stress framework // uncomment the following code block if you want to use the Onsite_Proj_tools if(this->tab_atomic_ == nullptr) @@ -541,7 +541,7 @@ void projectors::OnsiteProjector::cal_occupations(const psi::Psi