TABLE OF CONTENTS
ABINIT/m_rttddft_driver [ Modules ]
NAME
m_rttddft_driver
FUNCTION
Real-Time Time Dependent DFT (RT-TDDFT)
COPYRIGHT
Copyright (C) 2021-2024 ABINIT group (FB) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
SOURCE
16 #if defined HAVE_CONFIG_H 17 #include "config.h" 18 #endif 19 20 #include "abi_common.h" 21 22 module m_rttddft_driver 23 24 use defs_basis 25 use defs_abitypes, only: MPI_type 26 use defs_datatypes, only: pseudopotential_type 27 28 use m_dtfil, only: datafiles_type 29 use m_dtset, only: dataset_type 30 use m_errors, only: msg_hndl 31 use m_pawang, only: pawang_type 32 use m_pawrad, only: pawrad_type 33 use m_pawtab, only: pawtab_type 34 use m_rttddft_output, only: rttddft_output 35 use m_rttddft_tdks, only: tdks_type 36 use m_rttddft_propagate, only: rttddft_propagate_ele 37 use m_rttddft_properties, only: rttddft_calc_density, & 38 & rttddft_calc_etot 39 use m_specialmsg, only: wrtout 40 use m_time, only: cwtime 41 42 implicit none 43 44 private
m_rttddft_driver/rttddft [ Functions ]
[ Top ] [ m_rttddft_driver ] [ Functions ]
NAME
rttddft
FUNCTION
Primary routine for real-time TDDFT calculations.
1) Initialization: create main tdks (Time-Dependent Kohn-Sham) object
- intialize various important parameters
- read intial KS orbitals in WFK file
- compute initial density from KS orbitals
2) Propagation loop (rttddft_propagate):
for i = 1, ntime
- propagate KS orbitals
- propagate nuclei if requested (Erhenfest dynamics)
- compute new density
- Compute and print requested properties
3) Final printout and finalize
INPUTS
codvsn = code version dtfil <type datafiles_type> = infos about file names dtset <type(dataset_type)> = all input variables for this dataset mpi_enreg <MPI_type> = MPI-parallelisation information pawang <type(pawang_type)> = paw angular mesh and related data pawrad(ntypat*usepaw) <type(pawrad_type)> = paw radial mesh and related data pawtab(ntypat*usepaw) <type(pawtab_type)> = paw tabulated starting data psps <type(pseudopotential_type)> = variables related to pseudopotentials
OUTPUT
SOURCE
84 subroutine rttddft(codvsn,dtfil,dtset,mpi_enreg,pawang,pawrad,pawtab,psps) 85 86 implicit none 87 88 !Arguments ------------------------------------ 89 !scalars 90 character(len=8), intent(in) :: codvsn 91 type(dataset_type), intent(inout) :: dtset 92 type(datafiles_type), intent(inout) :: dtfil 93 type(MPI_type), intent(inout) :: mpi_enreg 94 type(pawang_type), intent(inout) :: pawang 95 type(pseudopotential_type), intent(inout) :: psps 96 !arrays 97 type(pawrad_type), target, intent(inout) :: pawrad(psps%ntypat*psps%usepaw) 98 type(pawtab_type), target, intent(inout) :: pawtab(psps%ntypat*psps%usepaw) 99 100 !Local variables------------------------------- 101 !scalars 102 character(len=500) :: msg 103 integer :: istep 104 type(tdks_type) :: tdks 105 !arrays 106 real(dp) :: cpu, wall, gflops 107 108 ! *********************************************************************** 109 110 write(msg,'(7a)') ch10,'---------------------------------------------------------------------------',& 111 & ch10,'---------------- Starting real-time time dependent DFT ----------------',& 112 & ch10,'---------------------------------------------------------------------------',ch10 113 call wrtout(ab_out,msg) 114 if (do_write_log) call wrtout(std_out,msg) 115 116 !FB: Do not allow RT-TDDFT for now. Still under development 117 write(msg,'(3a)') ch10,'Real-time time dependent DFT is not yet available. Still under development..',ch10 118 call wrtout(ab_out,msg) 119 if (do_write_log) call wrtout(std_out,msg) 120 ABI_ERROR(msg) 121 122 !** 1) Initialization: create main tdks (Time-Dependent Kohn-Sham) object 123 write(msg,'(3a)') ch10,'--------------------------- Initialization ----------------------------',ch10 124 call wrtout(ab_out,msg) 125 if (do_write_log) call wrtout(std_out,msg) 126 127 call tdks%init(codvsn,dtfil,dtset,mpi_enreg,pawang,pawrad,pawtab,psps) 128 129 !Compute initial electronic density 130 call rttddft_calc_density(dtset,mpi_enreg,psps,tdks) 131 132 !** 2) Propagation loop 133 write(msg,'(3a)') ch10,'------------------------- Starting propagation ------------------------',ch10 134 call wrtout(ab_out,msg) 135 if (do_write_log) call wrtout(std_out,msg) 136 137 do istep = tdks%first_step, tdks%first_step+tdks%ntime-1 138 139 call cwtime(cpu, wall, gflops, "start") 140 141 !Perform electronic step 142 !Compute new WF at time t and energy contribution at time t-dt 143 call rttddft_propagate_ele(dtset,istep,mpi_enreg,psps,tdks) 144 145 !Compute total energy at time t-dt 146 call rttddft_calc_etot(dtset,tdks%energies,tdks%etot,tdks%occ) 147 148 !Compute new electronic density at t 149 call rttddft_calc_density(dtset,mpi_enreg,psps,tdks) 150 151 !Compute and output useful electronic values 152 call rttddft_output(dtfil,dtset,istep,mpi_enreg,psps,tdks) 153 154 !TODO: If Ehrenfest dynamics perform nuclear step 155 !call rttddft_propagate_nuc(dtset,istep,mpi_enreg,psps,tdks) 156 157 call cwtime(cpu,wall,gflops,"stop") 158 write(msg,'(a,2f8.2,a)') 'Time - cpu, wall (sec):', cpu, wall, ch10 159 call wrtout(ab_out,msg) 160 if (do_write_log) call wrtout(std_out,msg) 161 162 end do 163 164 !** 3) Final Output and free memory 165 write(msg,'(7a)') ch10,'---------------------------------------------------------------------------',& 166 & ch10,'---------------- Finished real-time time dependent DFT ----------------',& 167 & ch10,'---------------------------------------------------------------------------',ch10 168 call wrtout(ab_out,msg) 169 if (do_write_log) call wrtout(std_out,msg) 170 171 call tdks%free(dtset,mpi_enreg,psps) 172 173 end subroutine rttddft