TABLE OF CONTENTS
ABINIT/init10 [ Functions ]
NAME
init10
FUNCTION
Initialize the code multibinit: write heading and make the first i/os
INPUTS
character(len=fnlen) input_path: gives the name of the input file. If not given, the files file are then used with a deprecation message.
OUTPUT
character(len=fnlen) filnam(18)=character strings giving file names
NOTES
1. Should be executed by one processor only.
2. File names refer to following files, in order:
(1) Formatted input file
(2) Formatted output file
(3) Input for reference structure and harmonic part (DDB file or XML)
(4) Input for XML with polynomial coefficients (DDB file)
(5) Input for HIST Training-Set file (netcdf .nc format)
(6) Input for HIST Test-Set file (netcdf .nc format)
(7-18) Input Derivative Database (XML format)
SOURCE
70 subroutine init10(input_path, filnam,comm) 71 72 use defs_basis 73 use m_xmpi 74 use m_errors 75 76 use m_fstrings, only : int2char4 77 use m_io_tools, only : open_file 78 79 implicit none 80 81 !Arguments ------------------------------- 82 !scalars 83 integer,intent(in) :: comm 84 character(len=fnlen), intent(in) :: input_path 85 !arrays 86 character(len=fnlen),intent(out) :: filnam(18) 87 88 !Local variables-------------------------- 89 !scalars 90 integer,parameter :: master=0 91 integer :: me,nproc,ierr 92 integer :: ii,io, i1, i2 93 94 character(len=fnlen) :: fname 95 ! ********************************************************************* 96 97 !Determine who I am in comm 98 me = xmpi_comm_rank(comm) 99 nproc = xmpi_comm_size(comm) 100 101 filnam(:) = "" 102 103 if (me==master)then 104 if (len_trim(input_path) == 0) then 105 ! Legacy Files file mode. 106 write(std_out, "(2a)")" DeprecationWarning: ",ch10 107 write(std_out, "(a)") " The files file has been deprecated in Abinit9 and will be removed in Abinit10." 108 write(std_out, "(a)")" Use the syntax `multibinit t01.abi` where t01.abi is an input." 109 !Read the file names 110 write(std_out,*)' Give name for formatted input file : ' 111 read(std_in, '(a)',IOSTAT=io) filnam(1) 112 write(std_out,'(a,a)' )'- ',trim(filnam(1)) 113 write(std_out,*)' Give name for formatted output file : ' 114 read(std_in, '(a)',IOSTAT=io) filnam(2) 115 write(std_out,'(a,a)' )'- ',trim(filnam(2)) 116 write(std_out,*)' Give name for input derivative database of reference structure',& 117 & ' (DDB or XML file): ' 118 read(std_in, '(a)',IOSTAT=io) filnam(3) 119 write(std_out,'(a,a)' )'- ',trim(filnam(3)) 120 write(std_out,*)' Give name for input coefficients from fitted polynomial',& 121 & ' (XML file or enter no): ' 122 read(std_in, '(a)',IOSTAT=io) filnam(4) 123 write(std_out,'(a,a)' )'- ',trim(filnam(4)) 124 write(std_out,*)' Give name for training-set file',& 125 & ' (netcdf file or enter no): ' 126 read(std_in, '(a)',IOSTAT=io) filnam(5) 127 write(std_out,'(a,a)' )'- ',trim(filnam(5)) 128 write(std_out,*)' Give name for test-set file',& 129 & ' (netcdf file or enter no): ' 130 read(std_in, '(a)',IOSTAT=io) filnam(6) 131 write(std_out,'(a,a)' )'- ',trim(filnam(6)) 132 ii = 7 133 do while (io>=0 .and. ii<19) 134 write(std_out,*)' Give name for input derivative database (DDB or XML file): ' 135 read(std_in, '(a)',IOSTAT=io) filnam(ii) 136 write(std_out,'(a,a)' )'- ',trim(filnam(ii)) 137 if(trim(filnam(ii))==" ") exit 138 ii = ii + 1 139 end do 140 else 141 filnam(1)=input_path 142 filnam(2) = trim(input_path)//".abo" 143 144 fname = basename(input_path) 145 i1 = index(fname, ".") 146 if (i1 > 1) then 147 i2 = index(input_path, ".", back=.True.) 148 filnam(2) = input_path(:i2) // "abo" 149 ! The rest filnam(3:) are set after reading from input file. 150 ! as in postfix_filenames subroutine 151 end if 152 end if 153 end if 154 155 156 !Communicate filenames to all processors 157 call xmpi_bcast (filnam, master, comm, ierr) 158 159 end subroutine init10
ABINIT/m_init10 [ Modules ]
NAME
m_init10
FUNCTION
It should be "contained" in multibinit but abilint does not accept "contains" in programs.
COPYRIGHT
Copyright (C) 2008-2024 ABINIT group () 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_init10 23 24 use defs_basis 25 use m_errors 26 use m_abicore 27 use m_fstrings, only : int2char4, rmquotes, sjoin, strcat, basename 28 use m_multibinit_dataset, only: multibinit_dtset_type 29 30 implicit none 31 32 private