TABLE OF CONTENTS
ABINIT/mrgdv [ Programs ]
NAME
mrgdv
FUNCTION
This program merges DFPT potentials for different q-vectors and perturbations.
COPYRIGHT
Copyright (C) 2004-2024 ABINIT group (MG) This file is distributed under the terms of the GNU General Public Licence, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
NOTES
DVDB file format:
version (integer)
number of potentials (integer)
for each potential:
Abinit header with info on the perturbation and the FFT mesh
potential on the FFT mesh
SOURCE
25 #if defined HAVE_CONFIG_H 26 #include "config.h" 27 #endif 28 29 #include "abi_common.h" 30 31 program mrgdv 32 33 use defs_basis 34 use m_xmpi 35 use m_errors 36 use m_abicore 37 use m_dvdb 38 39 use m_build_info, only : abinit_version 40 use m_specialmsg, only : specialmsg_getcount, herald 41 use m_fstrings, only : sjoin, itoa, ltoa 42 use m_numeric_tools, only : vdiff_eval, vdiff_print 43 use m_io_tools, only : file_exists, prompt 44 use m_argparse, only : get_arg, get_arg_list 45 use m_fftcore, only : ngfft_seq 46 47 implicit none 48 49 !Local variables------------------------------- 50 !scalars 51 integer :: ii, nargs, nfiles, comm, prtvol, my_rank, lenr, dvdb_add_lr, rspace_cell, symv1scf, npert_miss, abimem_level 52 real(dp) :: dvdb_qdamp, abimem_limit_mb 53 character(len=24) :: codename 54 character(len=500) :: command, arg, msg 55 character(len=fnlen) :: dvdb_filepath, dump_file, ddb_filepath 56 type(dvdb_t) :: dvdb 57 !arrays 58 integer :: ngqpt(3), coarse_ngqpt(3), ngfftf(18), qptopt 59 character(len=fnlen),allocatable :: v1files(:) 60 61 ! ************************************************************************* 62 63 ! Change communicator for I/O (mandatory!) 64 call abi_io_redirect(new_io_comm=xmpi_world) 65 66 ! Initialize MPI 67 call xmpi_init() 68 comm = xmpi_world 69 my_rank = xmpi_comm_rank(comm) 70 71 ! Initialize memory profiling if it is activated 72 ! if a full abimem.mocc report is desired, set the argument of abimem_init to "2" instead of "0" 73 ! note that abimem.mocc files can easily be multiple GB in size so don't use this option normally 74 ABI_CHECK(get_arg("abimem-level", abimem_level, msg, default=0) == 0, msg) 75 ABI_CHECK(get_arg("abimem-limit-mb", abimem_limit_mb, msg, default=20.0_dp) == 0, msg) 76 #ifdef HAVE_MEM_PROFILING 77 call abimem_init(abimem_level, limit_mb=abimem_limit_mb) 78 #endif 79 80 ! write greating,read the file names, etc. 81 codename='MRGDV'//repeat(' ',18) 82 call herald(codename, abinit_version, std_out) 83 84 ABI_CHECK(xmpi_comm_size(comm) == 1, "Not programmed for parallel execution") 85 ABI_CHECK(get_arg("prtvol", prtvol, msg, default=0) == 0, msg) 86 87 nargs = command_argument_count() 88 89 if (nargs == 0) then 90 ! We are reading from stdin 91 ! Prepend prompt with `-` to bypass bug in intel18-19 92 call prompt("Enter name of output file:", dvdb_filepath) 93 call prompt("Enter total number of DFPT POT files:", nfiles) 94 ABI_MALLOC(v1files, (nfiles)) 95 do ii=1,nfiles 96 call prompt(sjoin("Enter name of POT file", itoa(ii), ":"), v1files(ii)) 97 end do 98 call dvdb_merge_files(nfiles, v1files, dvdb_filepath, prtvol) 99 ABI_FREE(v1files) 100 101 else 102 ! Command line options. 103 do ii=1,command_argument_count() 104 call get_command_argument(ii, arg) 105 if (arg == "-v" .or. arg == "--version") then 106 write(std_out,"(a)") trim(abinit_version); goto 100 107 108 else if (arg == "-h" .or. arg == "--help") then 109 ! Document the options. 110 write(std_out,*)"-v, --version Show version number and exit." 111 write(std_out,*)"merge out_DVDB POT1 POT2 Merge list of POT files, produce out_DVDB file." 112 write(std_out,*)"info out_DVDB Print information on DVDB file" 113 write(std_out,*)"-h, --help Show this help and exit." 114 write(std_out,*)" " 115 write(std_out,*)"=== Options for developers ===" 116 write(std_out,*)" " 117 write(std_out,*)"test_v1complete FILE [--symv1scf 1] [--potfile foo.nc]" 118 write(std_out,*)" Test symmetrization of DFPT potentials with symv1scf option" 119 write(std_out,*)" Assume DVDB with all 3*natom perturbations for each q (use prep_gkk)." 120 write(std_out,*)"test_v1rsym [--symv1scf] Test symmetries of DFPT potentials in real space." 121 write(std_out,*)"test_ftinterp in_DVDB --ngqpt 4 4 4 [--ddb-path] [--dvdb-add-lr 0] [--qdamp -1]" 122 write(std_out,*)" [--symv1scf] [--coarse-ngqpt 2 2 2]" 123 write(std_out,*)" Test Fourier interpolation of DFPT potentials." 124 write(std_out,*)"downsample in_DVDB out_DVDB [n1, n2, n3] Produce new DVDB with q-subsmesh" 125 !write(std_out,*)"convert in_old_DVDB out_DVDB.nc Convert old DVDB format to new DVDB in netcdf format" 126 goto 100 127 end if 128 end do 129 130 call get_command_argument(1, command) 131 132 select case (command) 133 case ("merge") 134 ! Get name of output database and list of v1 files. 135 ABI_CHECK(nargs > 1, "Additional arguments are missing") 136 call get_command_argument(2, dvdb_filepath) 137 if (file_exists(dvdb_filepath)) then 138 ABI_ERROR(sjoin("Cannot overwrite existing file:", dvdb_filepath)) 139 end if 140 141 nfiles = nargs - 2 142 ABI_MALLOC(v1files, (nfiles)) 143 do ii=1,nfiles 144 call get_command_argument(ii+2, v1files(ii)) 145 end do 146 147 ! Merge POT files. 148 call dvdb_merge_files(nfiles, v1files, dvdb_filepath, prtvol) 149 ABI_FREE(v1files) 150 151 case ("info") 152 ! Get name of output database and list of v1 files. 153 ABI_CHECK(nargs > 1, "Additional arguments are missing") 154 call get_command_argument(2, dvdb_filepath) 155 156 dvdb = dvdb_new(dvdb_filepath, comm) 157 if (prtvol > 0) call dvdb%print(prtvol=prtvol) 158 call dvdb%list_perts([-1, -1, -1], npert_miss) 159 call dvdb%free() 160 161 case ("test_v1comp", "test_v1complete") 162 call wrtout(std_out," Testing symmetries (assuming overcomplete DVDB, pass extra argument to dump v1(r)) to file") 163 call get_command_argument(2, dvdb_filepath) 164 ABI_CHECK(get_arg("symv1scf", symv1scf, msg, default=0) == 0, msg) 165 ABI_CHECK(get_arg("potfile", dump_file, msg, default="") == 0, msg) 166 call dvdb_test_v1complete(dvdb_filepath, symv1scf, dump_file, comm) 167 168 case ("test_v1rsym") 169 call wrtout(std_out," Testing symmetries of V1(r) in real space.") 170 call get_command_argument(2, dvdb_filepath) 171 ABI_CHECK(get_arg("symv1scf", symv1scf, msg, default=0) == 0, msg) 172 call dvdb_test_v1rsym(dvdb_filepath, symv1scf, comm) 173 174 case ("test_ftinterp") 175 call get_command_argument(2, dvdb_filepath) 176 ABI_CHECK(get_arg_list("ngqpt", ngqpt, lenr, msg, default=2, want_len=3) == 0, msg) 177 ABI_CHECK(get_arg("ddb-path", ddb_filepath, msg, default="") == 0, msg) 178 ABI_CHECK(get_arg("rspace_cell", rspace_cell, msg, default=0) == 0, msg) 179 ABI_CHECK(get_arg("symv1scf", symv1scf, msg, default=0) == 0, msg) 180 ABI_CHECK(get_arg("dvdb-add-lr", dvdb_add_lr, msg, default=1) == 0, msg) 181 ABI_CHECK(get_arg("qdamp", dvdb_qdamp, msg, default=0.1_dp) == 0, msg) 182 ABI_CHECK(get_arg_list("coarse-ngqpt", coarse_ngqpt, lenr, msg, default=0, want_len=3) == 0, msg) 183 call dvdb_test_ftinterp(dvdb_filepath, rspace_cell, symv1scf, ngqpt, dvdb_add_lr, dvdb_qdamp, & 184 ddb_filepath, prtvol, coarse_ngqpt, comm) 185 186 case ("downsample") 187 call get_command_argument(2, dvdb_filepath) 188 call get_command_argument(3, dump_file) 189 ABI_CHECK(get_arg_list("ngqpt", ngqpt, lenr, msg, want_len=3) == 0, msg) 190 ABI_CHECK(get_arg("qptopt", qptopt, msg, default=1) == 0, msg) 191 write(std_out,"(a)")sjoin(" Downsampling q-mesh with ngqpt:", ltoa(ngqpt)) 192 write(std_out,"(a)")sjoin(" qptopt:", itoa(qptopt)) 193 write(std_out,"(a)")trim(dvdb_filepath), " --> ", trim(dump_file) 194 195 dvdb = dvdb_new(dvdb_filepath, xmpi_comm_self) 196 call ngfft_seq(ngfftf, dvdb%ngfft3_v1(:, 1)) 197 call dvdb%open_read(ngfftf, xmpi_comm_self) 198 if (prtvol > 0) call dvdb%print(prtvol=prtvol) 199 call dvdb%list_perts([-1,-1,-1], npert_miss, unit=std_out) 200 call dvdb%qdownsample(dump_file, qptopt, ngqpt, comm) 201 call dvdb%free() 202 203 !case ("convert") 204 ! call get_command_argument(2, dvdb_filepath) 205 ! call get_command_argument(3, dump_file) 206 ! call dvdb_convert_fort2nc(dvdb_filepath, dump_file, comm) 207 208 case default 209 ABI_ERROR(sjoin("Unknown command:", command)) 210 end select 211 212 end if 213 214 call wrtout(std_out," Done") 215 call abinit_doctor("__mrgdv") 216 217 100 call xmpi_end() 218 219 end program mrgdv