eig66_io.F90 10 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
  USE m_types
10 11 12
  USE m_eig66_data
  IMPLICIT NONE
  PRIVATE
13

14 15 16 17
  PUBLIC open_eig,close_eig
  PUBLIC read_eig, write_eig
  PUBLIC read_dos,write_dos
CONTAINS
18

19
  FUNCTION open_eig(mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,l_noco,l_create,l_real,l_soc,l_readonly,n_size,mode_in,filename,layers,nstars,ncored,nsld,nat,l_dos,l_mcd,l_orb)RESULT(id)
20 21 22 23 24 25
    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
26
    LOGICAL,INTENT(IN)          :: l_noco,l_readonly,l_create,l_real,l_soc
27
    INTEGER,INTENT(IN),OPTIONAL :: n_size,mode_in
28
    LOGICAL,INTENT(IN),OPTIONAL :: l_dos,l_mcd,l_orb
29
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
30
    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
31 32 33
    INTEGER:: id,mode

    INTEGER:: neig_local,isize,err
34 35 36 37 38
    if (l_soc) THEN
       neig_local=2*neig
    else
       neig_local=neig
    endif
39
    mode=-1
40
    IF (PRESENT(mode_in)) mode=mode_in
41 42 43 44 45 46 47 48 49

    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
50 51 52 53
       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
54 55 56
    ENDIF
    !Check if mode is available
#ifndef CPP_MPI
57
    IF (mode==MPI_mode) CALL juDFT_error("MPI-mode not available. Recompile with CPP_MPI",calledby="eig66_io")
58
#else
59 60 61
    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")
62 63
#endif
#ifndef CPP_HDF
64
    IF (mode==HDF_mode) CALL juDFT_error("HDF-mode not available. Recompile with CPP_HDF",calledby="eig66_io")
65 66
#endif

67
    id=eig66_data_newid(mode)
68

69
    PRINT *,"open_eig:",id,mode
70

71
    CALL timestart("Open file/memory for IO of eig66")
72
    SELECT CASE (eig66_data_mode(id))
73
    CASE (DA_mode)
74
       CALL open_eig_DA(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,nlotot,l_create,l_real,l_soc,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
75
    CASE (hdf_mode)
Daniel Wortmann's avatar
Daniel Wortmann committed
76
       CALL open_eig_HDF(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_readonly,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
77
    CASE (mem_mode)
78
       CALL open_eig_MEM(id,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
79
    CASE (mpi_mode)
80
       CALL open_eig_MPI(id,mpi_comm,nmat,neig_local,nkpts,jspins,lmax,nlo,ntype,l_create,l_real,l_soc,nlotot,l_noco,n_size,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
81 82
    CASE DEFAULT
       CALL juDFT_error("Invalid IO-mode in eig66_io")
83
    END SELECT
84 85
    CALL timestop("Open file/memory for IO of eig66")
  END FUNCTION open_eig
86

87
  SUBROUTINE close_eig(id,filename)
88 89 90 91 92 93 94 95 96
    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)
97
    PRINT*,"close_eig:",id,mode
98
    SELECT CASE (mode)
99 100 101 102 103 104 105 106 107 108
    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")
109 110
    END SELECT

111
  END SUBROUTINE close_eig
112

113
  SUBROUTINE read_eig(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,zmat)
114 115 116 117 118 119 120 121 122 123 124 125 126
    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
127
    TYPE(t_zMAT),INTENT(INOUT),OPTIONAL  :: zmat
128 129 130
    INTEGER::n
    CALL timestart("IO (read)")
    SELECT CASE (eig66_data_mode(id))
131
    CASE (DA_mode)
132
       CALL read_eig_DA(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,zmat)
133
    CASE (hdf_mode)
134
       CALL read_eig_hdf(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,zmat)
135
    CASE (mem_mode)
136
       CALL read_eig_mem(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,zmat)
137
    CASE (mpi_mode)
138
       CALL read_eig_mpi(id,nk,jspin,nv,nmat,k1,k2,k3,bk,wk,neig,eig,el,ello,evac,kveclo,n_start,n_end,zmat)
139 140
    CASE (-1)
       CALL juDFT_error("Could not read eig-file before opening")
141
    END SELECT
142 143
    CALL timestop("IO (read)")
  END SUBROUTINE read_eig
144

145
  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,zmat)
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(:,:)
156
    TYPE(t_zMat),INTENT(IN),OPTIONAL :: zmat
157 158 159
    CALL timestart("IO (write)")
    SELECT CASE (eig66_data_mode(id))
    CASE (da_mode)
160
       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,zmat)
161
    CASE (hdf_mode)
162
       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,zmat)
163
    CASE (mem_mode)
164
       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,zmat)
165
    CASE (MPI_mode)
166
       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,zmat)
167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214
    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)")
215
    SELECT CASE (eig66_data_mode(id))
216 217 218 219 220 221 222 223 224 225
    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")
226
    END SELECT
227 228
    CALL timestop("IO (dos-read)")
  END SUBROUTINE read_dos
229 230

END MODULE m_eig66_io