Line data Source code
1 : !!****m* ABINIT/m_rttddft_propagate
2 : !! NAME
3 : !! m_rttddft_propagate
4 : !!
5 : !! FUNCTION
6 : !! Driver to perform electronic or nuclear step
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2021-2026 ABINIT group (FB)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : !!
14 : !! SOURCE
15 :
16 : #if defined HAVE_CONFIG_H
17 : #include "config.h"
18 : #endif
19 :
20 : #include "abi_common.h"
21 :
22 : module m_rttddft_propagate
23 :
24 : use defs_basis
25 : use defs_abitypes, only: MPI_type
26 : use defs_datatypes, only: pseudopotential_type
27 :
28 : use m_dtset, only: dataset_type
29 : use m_errors, only: msg_hndl
30 : use m_hamiltonian, only: gs_hamiltonian_type
31 : use m_rttddft, only: rttddft_setup_ele_step
32 : use m_rttddft_propagators, only: rttddft_propagator_er, &
33 : & rttddft_propagator_emr
34 : use m_rttddft_tdks, only: tdks_type
35 : use m_specialmsg, only: wrtout
36 :
37 : implicit none
38 :
39 : private
40 : !!***
41 :
42 : public :: rttddft_propagate_ele
43 : !public :: rttddft_propagate_nuc
44 : !!***
45 :
46 : contains
47 : !!***
48 :
49 : !!****f* m_rttddft/rttddft_propagate_ele
50 : !!
51 : !! NAME
52 : !! rttddft_propagate_ele
53 : !!
54 : !! FUNCTION
55 : !! Main subroutine to propagate time-dependent KS orbitals
56 : !!
57 : !! INPUTS
58 : !! dtset <type(dataset_type)>=all input variables for this dataset
59 : !! istep <integer> = step number
60 : !! mpi_enreg <MPI_type> = MPI-parallelisation information
61 : !! psps <type(pseudopotential_type)> = variables related to pseudopotentials
62 : !! tdks <type(tdks_type)> = the tdks object to initialize
63 : !!
64 : !! OUTPUT
65 : !!
66 : !! SOURCE
67 1725 : subroutine rttddft_propagate_ele(dtset, istep, mpi_enreg, psps, tdks)
68 :
69 : !Arguments ------------------------------------
70 : !scalars
71 : integer, intent(in) :: istep
72 : type(dataset_type), intent(inout) :: dtset
73 : type(MPI_type), intent(inout) :: mpi_enreg
74 : type(pseudopotential_type), intent(inout) :: psps
75 : type(tdks_type), intent(inout) :: tdks
76 :
77 : !Local variables-------------------------------
78 : !scalars
79 : character(len=500) :: msg
80 : !arrays
81 :
82 : ! ***********************************************************************
83 :
84 1725 : write(msg,'(a,a,i0)') ch10, '--- Iteration ', istep
85 1725 : call wrtout(ab_out,msg)
86 1725 : if (do_write_log) call wrtout(std_out,msg)
87 :
88 : ! Update various quantities after a nuclear step
89 1725 : if (dtset%ionmov /= 0) call rttddft_setup_ele_step(dtset,mpi_enreg,psps,tdks)
90 :
91 : ! Propagate cg
92 3430 : select case (dtset%td_propagator)
93 : case(0)
94 1705 : call rttddft_propagator_er(dtset,istep,mpi_enreg,psps,tdks,calc_properties=.true.)
95 : case(1)
96 20 : call rttddft_propagator_emr(dtset,istep,mpi_enreg,psps,tdks)
97 : case default
98 0 : write(msg,"(a)") "Unknown Propagator - check the value of td_propagator"
99 1725 : ABI_ERROR(msg)
100 : end select
101 :
102 1725 : end subroutine rttddft_propagate_ele
103 : !!***
104 :
105 : !!****f* m_rttddft/rttddft_propagate_nuc
106 : !!
107 : !! NAME
108 : !! rttddft_propagate_nuc
109 : !!
110 : !! FUNCTION
111 : !! Main subroutine to propagate nuclei using Ehrenfest dynamics
112 : !!
113 : !! INPUTS
114 : !! dtset <type(dataset_type)>=all input variables for this dataset
115 : !! istep <integer> = step number
116 : !! mpi_enreg <MPI_type> = MPI-parallelisation information
117 : !! psps <type(pseudopotential_type)> = variables related to pseudopotentials
118 : !! tdks <type(tdks_type)> = the tdks object to initialize
119 : !!
120 : !! OUTPUT
121 : !!
122 : !! SIDE EFFECTS
123 : !!
124 : !! SOURCE
125 : !subroutine rttddft_propagate_nuc(dtset, istep, mpi_enreg, psps, tdks)
126 :
127 : !!Arguments ------------------------------------
128 : !!scalars
129 : !type(tdks_type), intent(inout) :: tdks
130 : !integer, intent(in) :: istep
131 : !type(dataset_type), intent(in) :: dtset
132 : !type(MPI_type), intent(inout) :: mpi_enreg
133 : !type(pseudopotential_type), intent(inout) :: psps
134 : !
135 : !!Local variables-------------------------------
136 : !!scalars
137 : !character(len=500) :: msg
138 : !!arrays
139 : !
140 : ! ***********************************************************************
141 :
142 : !write(msg,'(2a,i5,a)') ch10,'--- Iteration',istep
143 : !call wrtout(ab_out,msg)
144 : !if (do_write_log) call wrtout(std_out,msg)
145 :
146 : !end subroutine rttddft_propagate_nuc
147 : !!***
148 :
149 : end module m_rttddft_propagate
150 : !!***
|
