From e00fdd0e80bee7f7aef80a9e33f36e47cb7ce7ea Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Tue, 31 Dec 2024 18:32:42 +0800 Subject: [PATCH 1/2] Feature: enable init_chg=file for metagga --- .../module_elecstate/module_charge/charge.h | 2 +- .../module_charge/charge_init.cpp | 41 +++++++++++++----- tests/integrate/101_PW_15_f_pseudopots/INPUT | 3 ++ tests/integrate/101_PW_15_f_pseudopots/README | 2 + .../autotest-CHARGE-DENSITY.restart | Bin 0 -> 59168 bytes .../autotest-TAU-DENSITY.restart | Bin 0 -> 59168 bytes tests/integrate/101_PW_15_f_pseudopots/jd | 2 +- .../101_PW_15_f_pseudopots/result.ref | 6 +-- 8 files changed, 41 insertions(+), 15 deletions(-) create mode 100644 tests/integrate/101_PW_15_f_pseudopots/autotest-CHARGE-DENSITY.restart create mode 100644 tests/integrate/101_PW_15_f_pseudopots/autotest-TAU-DENSITY.restart diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h index 0fe89f2dbb..926bffebea 100644 --- a/source/module_elecstate/module_charge/charge.h +++ b/source/module_elecstate/module_charge/charge.h @@ -145,7 +145,7 @@ class Charge // mohan add 2021-02-20 int nrxx=0; // number of r vectors in this processor - int nxyz=0; // total nuber of r vectors + int nxyz = 0; // total number of r vectors int ngmc=0; // number of g vectors in this processor int nspin=0; // number of spins ModulePW::PW_Basis* rhopw = nullptr;// When double_grid is used, rhopw = rhodpw (dense grid) diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp index 5ed8b098d1..6a8e59bee8 100644 --- a/source/module_elecstate/module_charge/charge_init.cpp +++ b/source/module_elecstate/module_charge/charge_init.cpp @@ -39,7 +39,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, bool read_error = false; if (PARAM.inp.init_chg == "file" || PARAM.inp.init_chg == "auto") { - GlobalV::ofs_running << " try to read charge from file : " << std::endl; + GlobalV::ofs_running << " try to read charge from file" << std::endl; // try to read charge from binary file first, which is the same as QE // liuyu 2023-12-05 @@ -99,22 +99,43 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, break; } } + } + + if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) + { + GlobalV::ofs_running << " try to read kinetic energy density from file" << std::endl; + // try to read charge from binary file first, which is the same as QE + std::vector> kin_g_space(PARAM.inp.nspin * this->ngmc, {0.0, 0.0}); + std::vector*> kin_g; + for (int is = 0; is < PARAM.inp.nspin; is++) + { + kin_g.push_back(kin_g_space.data() + is * this->ngmc); + } - if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) + std::stringstream binary; + binary << PARAM.globalv.global_readin_dir << PARAM.inp.suffix + "-TAU-DENSITY.restart"; + if (ModuleIO::read_rhog(binary.str(), rhopw, kin_g.data())) + { + GlobalV::ofs_running << " Read in the kinetic energy density: " << binary.str() << std::endl; + for (int is = 0; is < PARAM.inp.nspin; ++is) + { + rhopw->recip2real(kin_g[is], this->kin_r[is]); + } + } + else { for (int is = 0; is < PARAM.inp.nspin; is++) { std::stringstream ssc; ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_TAU.cube"; - GlobalV::ofs_running << " try to read kinetic energy density from file : " << ssc.str() - << std::endl; // mohan update 2012-02-10, sunliang update 2023-03-09 - if (ModuleIO::read_vdata_palgrid(pgrid, - (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK), - GlobalV::ofs_running, - ssc.str(), - this->kin_r[is], - ucell.nat)) + if (ModuleIO::read_vdata_palgrid( + pgrid, + (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK), + GlobalV::ofs_running, + ssc.str(), + this->kin_r[is], + ucell.nat)) { GlobalV::ofs_running << " Read in the kinetic energy density: " << ssc.str() << std::endl; } diff --git a/tests/integrate/101_PW_15_f_pseudopots/INPUT b/tests/integrate/101_PW_15_f_pseudopots/INPUT index 0e0bc273d2..fe0578c753 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/INPUT +++ b/tests/integrate/101_PW_15_f_pseudopots/INPUT @@ -2,6 +2,7 @@ INPUT_PARAMETERS #Parameters (1.General) suffix autotest calculation scf +dft_functional scan nbands 8 symmetry 1 @@ -23,3 +24,5 @@ smearing_sigma 0.002 mixing_type broyden mixing_beta 0.7 +init_chg file +read_file_dir . diff --git a/tests/integrate/101_PW_15_f_pseudopots/README b/tests/integrate/101_PW_15_f_pseudopots/README index a160db7610..59e8929bfb 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/README +++ b/tests/integrate/101_PW_15_f_pseudopots/README @@ -3,3 +3,5 @@ This test for: *SG15 pseudopotential 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zl_~xDedYS0pPQCJ60cM;W0Ozc3E(`Mhufp|GMcMg4@{tWx#ah^7KcT9sic@xSY`Ot z&*)J5&Fj4_=qhVM%?GZaZ#$IiA_HK1D=t%wZIh3^WA(pC+5kh80ba*EcyNF OI)r^A*Kf?j!t#IbFZ=HR literal 0 HcmV?d00001 diff --git a/tests/integrate/101_PW_15_f_pseudopots/jd b/tests/integrate/101_PW_15_f_pseudopots/jd index 792b330e0b..4756cac56e 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/jd +++ b/tests/integrate/101_PW_15_f_pseudopots/jd @@ -1 +1 @@ -test SG15 pseudopotential containing f electron, symmetry=on +test SG15 pseudopotential containing f electron with scan, symmetry=on, init_chg=file diff --git a/tests/integrate/101_PW_15_f_pseudopots/result.ref b/tests/integrate/101_PW_15_f_pseudopots/result.ref index d69cbb4894..52d9469739 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/result.ref +++ b/tests/integrate/101_PW_15_f_pseudopots/result.ref @@ -1,6 +1,6 @@ -etotref -3436.745619582930 -etotperatomref -3436.7456195829 +etotref -3625.552048606876 +etotperatomref -3625.5520486069 pointgroupref O_h spacegroupref O_h nksibzref 3 -totaltimeref 0.16141 +totaltimeref 0.90 From 25012cf397ef7d15bac8f6fca6256a3a7e080365 Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Wed, 1 Jan 2025 10:38:58 +0800 Subject: [PATCH 2/2] Tests: decrease the size of charge file --- tests/integrate/101_PW_15_f_pseudopots/INPUT | 4 ++-- tests/integrate/101_PW_15_f_pseudopots/STRU | 2 +- .../autotest-CHARGE-DENSITY.restart | Bin 59168 -> 18176 bytes .../autotest-TAU-DENSITY.restart | Bin 59168 -> 18176 bytes .../101_PW_15_f_pseudopots/result.ref | 6 +++--- 5 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/integrate/101_PW_15_f_pseudopots/INPUT b/tests/integrate/101_PW_15_f_pseudopots/INPUT index fe0578c753..d7e2a76324 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/INPUT +++ b/tests/integrate/101_PW_15_f_pseudopots/INPUT @@ -1,8 +1,8 @@ INPUT_PARAMETERS #Parameters (1.General) suffix autotest -calculation scf -dft_functional scan +calculation scf +dft_functional scan nbands 8 symmetry 1 diff --git a/tests/integrate/101_PW_15_f_pseudopots/STRU b/tests/integrate/101_PW_15_f_pseudopots/STRU index 36abe7d942..3c51d489d1 100644 --- a/tests/integrate/101_PW_15_f_pseudopots/STRU +++ b/tests/integrate/101_PW_15_f_pseudopots/STRU @@ -2,7 +2,7 @@ ATOMIC_SPECIES Ce 140.115 58_Ce.UPF upf201 LATTICE_CONSTANT -8.92 +6 LATTICE_VECTORS 0.5 0.5 0.0 diff --git a/tests/integrate/101_PW_15_f_pseudopots/autotest-CHARGE-DENSITY.restart b/tests/integrate/101_PW_15_f_pseudopots/autotest-CHARGE-DENSITY.restart index afc19e2f6e2e7d546effedf884a7e163a2c29d73..826ca5085016bffbd20704d3bfd2468b70a1043d 100644 GIT binary patch literal 18176 zcmb7KbyQVNvF&;t5<$EpD2Sxpfq|kJC@8jqg{asqb|CVpSQvN)5JgcDKU*vm z6%jEgDT#MCXZC$}-S^j>n`vKQh1recCYez>1KDCMAb}=l3A{(>?3H8Gytga|QoiWKW0Ji80F!} zF2In4rk#C@{RDNJEQBHqI!KU@z5t^y!01Z|MZN%|FTm&vF!}-v3HVVWMqi*uUx3AZ zLI0wiWPDLCUT-Lmdhml7Bx3M|7<_@`7clw-3<;#<5B-83{Q^e6 zfYC45qA$Sc3o!Zu3<=5s28kG-L833f=nF9Vf_&r$jQoHh0Vi@GMt;y^9!TT|jQpTO 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