eig66_io.F90 9.89 KB
Newer Older
1 2 3 4 5 6
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

7 8
MODULE m_eig66_io
#include "juDFT_env.h"
9 10 11
  USE m_eig66_data
  IMPLICIT NONE
  PRIVATE
12

13 14 15 16
  PUBLIC open_eig,close_eig
  PUBLIC read_eig, write_eig
  PUBLIC read_dos,write_dos
CONTAINS
17

18
  FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,l_noco,l_create,l_readonly,n_size,mode_in,filename,layers,nstars,ncored,nsld,nat,l_dos,l_mcd,l_orb)RESULT(id)
19 20 21 22 23 24 25 26
    USE m_eig66_hdf,ONLY:open_eig_hdf=>open_eig
    USE m_eig66_DA ,ONLY:open_eig_DA=>open_eig
    USE m_eig66_mem,ONLY:open_eig_mem=>open_eig
    USE m_eig66_MPI,ONLY:open_eig_mpi=>open_eig
    IMPLICIT NONE
    INTEGER,INTENT(IN)          :: nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,mpi_comm
    LOGICAL,INTENT(IN)          :: l_noco,l_readonly,l_create
    INTEGER,INTENT(IN),OPTIONAL :: n_size,mode_in
27
    LOGICAL,INTENT(IN),OPTIONAL :: l_dos,l_mcd,l_orb
28
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
29
    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
30 31 32 33 34 35 36 37 38
    INTEGER:: id,mode

    INTEGER:: neig_local,isize,err
#ifdef CPP_SOC
    neig_local=2*neig
#else
    neig_local=neig
#endif
    mode=-1
39
    IF (PRESENT(mode_in)) mode=mode_in
40 41 42 43 44 45 46 47 48

    IF (mode<0) THEN
       !Use default mode
#ifdef CPP_MPI
       mode=MPI_mode
#else
       mode=MEM_mode
#endif
       !check if default was given on command-line
49 50 51 52
       IF (juDFT_was_argument("-mpi")) mode=MPI_mode
       IF (juDFT_was_argument("-mem")) mode=MEM_mode
       IF (juDFT_was_argument("-da")) mode=DA_mode
       IF (juDFT_was_argument("-hdf")) mode=HDF_mode
53 54 55
    ENDIF
    !Check if mode is available
#ifndef CPP_MPI
56
    IF (mode==MPI_mode) CALL juDFT_error("MPI-mode not available. Recompile with CPP_MPI",calledby="eig66_io")
57
#else
58 59 60
    CALL MPI_COMM_SIZE(mpi_comm,isize,err)
    IF (isize>1.AND.((mode==DA_mode.OR.mode==mem_mode))) &
         CALL juDFT_error("In a parallel calculation MEM/DA-mode are not available",calledby="eig66_io")
61 62
#endif
#ifndef CPP_HDF
63
    IF (mode==HDF_mode) CALL juDFT_error("HDF-mode not available. Recompile with CPP_HDF",calledby="eig66_io")
64 65
#endif

66
    id=eig66_data_newid(mode)
67

68
    PRINT *,"open_eig:",id,mode
69

70
    CALL timestart("Open file/memory for IO of eig66")
71
    SELECT CASE (eig66_data_mode(id))
72 73 74 75 76 77 78 79 80 81
    CASE (DA_mode)
       CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,nlotot,l_create,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
    CASE (hdf_mode)
       CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_readonly,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
    CASE (mem_mode)
       CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,nlotot,l_noco,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
    CASE (mpi_mode)
       CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,nlotot,l_noco,n_size,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
    CASE DEFAULT
       CALL juDFT_error("Invalid IO-mode in eig66_io")
82
    END SELECT
83 84
    CALL timestop("Open file/memory for IO of eig66")
  END FUNCTION open_eig
85

86
  SUBROUTINE close_eig(id,filename)
87 88 89 90 91 92 93 94 95
    USE m_eig66_hdf,ONLY:close_eig_hdf=>close_eig
    USE m_eig66_DA ,ONLY:close_eig_DA=>close_eig
    USE m_eig66_mem,ONLY:close_eig_MEM=>close_eig
    USE m_eig66_MPI,ONLY:close_eig_MPI=>close_eig
    IMPLICIT NONE
    INTEGER,INTENT(IN)                   :: id
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
    INTEGER  :: mode
    mode=eig66_data_mode(id)
96
    PRINT*,"close_eig:",id,mode
97
    SELECT CASE (mode)
98 99 100 101 102 103 104 105 106 107
    CASE (DA_mode)
       CALL close_eig_DA(id,filename)
    CASE (hdf_mode)
       CALL close_eig_HDF(id,filename)
    CASE (mem_mode)
       CALL close_eig_Mem(id,filename=filename)
    CASE (MPI_mode)
       CALL close_eig_MPI(id,filename=filename)
    CASE (-1)
       CALL juDFT_error("ID not assigned in close_eig",calledby="eig66_io")
108 109
    END SELECT

110
  END SUBROUTINE close_eig
111

112
  SUBROUTINE read_eig(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,z)
113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129
    USE m_eig66_hdf,ONLY:read_eig_hdf=>read_eig
    USE m_eig66_DA ,ONLY:read_eig_DA=>read_eig
    USE m_eig66_mem,ONLY:read_eig_mem=>read_eig
    USE m_eig66_MPI,ONLY:read_eig_MPI=>read_eig
    IMPLICIT NONE
    INTEGER, INTENT(IN)            :: id,nk,jspin
    INTEGER, INTENT(OUT),OPTIONAL  :: nv,nmat
    INTEGER, INTENT(OUT),OPTIONAL  :: neig
    REAL,    INTENT(OUT),OPTIONAL  :: eig(:)
    INTEGER, INTENT(OUT),OPTIONAL  :: k1(:),k2(:),k3(:),kveclo(:)
    REAL,    INTENT(OUT),OPTIONAL  :: evac(:),ello(:,:),el(:,:)
    REAL,    INTENT(OUT),OPTIONAL  :: bk(:),wk
    INTEGER, INTENT(IN),OPTIONAL   :: n_start,n_end
    CLASS(*),INTENT(OUT),OPTIONAL  :: z(:,:)
    INTEGER::n
    CALL timestart("IO (read)")
    SELECT CASE (eig66_data_mode(id))
130 131 132 133 134 135 136 137 138 139
    CASE (DA_mode)
       CALL read_eig_DA(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,z)
    CASE (hdf_mode)
       CALL read_eig_hdf(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,z)
    CASE (mem_mode)
       CALL read_eig_mem(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,z)
    CASE (mpi_mode)
       CALL read_eig_mpi(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,z)
    CASE (-1)
       CALL juDFT_error("Could not read eig-file before opening")
140
    END SELECT
141 142
    CALL timestop("IO (read)")
  END SUBROUTINE read_eig
143

144
  SUBROUTINE write_eig(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk,wk,eig,el,ello,evac,nlotot,kveclo,n_start,n_end,z)
145 146 147 148 149 150 151 152 153 154 155
    USE m_eig66_hdf,ONLY:write_eig_hdf=>write_eig
    USE m_eig66_DA ,ONLY:write_eig_DA=>write_eig
    USE m_eig66_mem,ONLY:write_eig_MEM=>write_eig
    USE m_eig66_MPI,ONLY:write_eig_MPI=>write_eig
    IMPLICIT NONE
    INTEGER, INTENT(IN) :: id,nk,jspin
    REAL,    INTENT(IN),OPTIONAL :: wk
    INTEGER, INTENT(IN),OPTIONAL :: neig,neig_total,nv,nmat,nlotot,n_start,n_end
    INTEGER, INTENT(IN),OPTIONAL :: k1(:),k2(:),k3(:),kveclo(:)
    REAL,    INTENT(IN),OPTIONAL :: bk(3),eig(:),el(:,:),evac(2),ello(:,:)
    CLASS(*),INTENT(IN),OPTIONAL :: z(:,:)
156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213
    CALL timestart("IO (write)")
    SELECT CASE (eig66_data_mode(id))
    CASE (da_mode)
       CALL write_eig_DA(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk,wk,eig,el,ello,evac,nlotot,kveclo,n_start,n_end,z)
    CASE (hdf_mode)
       CALL write_eig_HDF(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk,wk,eig,el,ello,evac,nlotot,kveclo,n_start,n_end,z)
    CASE (mem_mode)
       CALL write_eig_Mem(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk,wk,eig,el,ello,evac,nlotot,kveclo,n_start,n_end,z)
    CASE (MPI_mode)
       CALL write_eig_MPI(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk,wk,eig,el,ello,evac,nlotot,kveclo,n_start,n_end,z)
    CASE (-1)
       CALL juDFT_error("Could not write eig-file before opening")
    END SELECT
    CALL timestop("IO (write)")
  END SUBROUTINE write_eig

  SUBROUTINE write_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    USE m_eig66_hdf,ONLY:write_dos_hdf=>write_dos
    USE m_eig66_DA ,ONLY:write_dos_DA=>write_dos
    USE m_eig66_mem,ONLY:write_dos_MEM=>write_dos
    USE m_eig66_MPI,ONLY:write_dos_MPI=>write_dos
    IMPLICIT NONE
    INTEGER, INTENT(IN)          :: id,nk,jspin
    REAL,INTENT(IN)              :: qal(:,:,:),qvac(:,:),qis(:),qvlay(:,:,:)
    COMPLEX,INTENT(IN)           :: qstars(:,:,:,:)
    INTEGER,INTENT(IN)           :: ksym(:),jsym(:)
    REAL,INTENT(IN),OPTIONAL     :: mcd(:,:,:)
    REAL,INTENT(IN),OPTIONAL     :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)
    CALL timestart("IO (dos-write)")
    SELECT CASE (eig66_data_mode(id))
    CASE (da_mode)
       CALL write_dos_DA(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (hdf_mode)
       CALL write_dos_HDF(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (mem_mode)
       CALL write_dos_Mem(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (MPI_mode)
       CALL write_dos_MPI(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (-1)
       CALL juDFT_error("Could not write eig-file before opening")
    END SELECT
    CALL timestop("IO (dos-write)")
  END SUBROUTINE write_dos


  SUBROUTINE read_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    USE m_eig66_hdf,ONLY:read_dos_hdf=>read_dos
    USE m_eig66_DA ,ONLY:read_dos_DA=>read_dos
    USE m_eig66_mem,ONLY:read_dos_MEM=>read_dos
    USE m_eig66_MPI,ONLY:read_dos_MPI=>read_dos
    IMPLICIT NONE
    INTEGER, INTENT(IN)          :: id,nk,jspin
    REAL,INTENT(OUT)              :: qal(:,:,:),qvac(:,:),qis(:),qvlay(:,:,:)
    COMPLEX,INTENT(OUT)           :: qstars(:,:,:,:)
    INTEGER,INTENT(OUT)           :: ksym(:),jsym(:)
    REAL,INTENT(OUT),OPTIONAL     :: mcd(:,:,:)
    REAL,INTENT(OUT),OPTIONAL     :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)
    CALL timestart("IO (dos-read)")
214
    SELECT CASE (eig66_data_mode(id))
215 216 217 218 219 220 221 222 223 224
    CASE (da_mode)
       CALL read_dos_DA(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (hdf_mode)
       CALL read_dos_HDF(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (mem_mode)
       CALL read_dos_Mem(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (MPI_mode)
       CALL read_dos_MPI(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    CASE (-1)
       CALL juDFT_error("Could not read eig-file before opening")
225
    END SELECT
226 227
    CALL timestop("IO (dos-read)")
  END SUBROUTINE read_dos
228 229

END MODULE m_eig66_io