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|
!-----------------------------------------------------------------------
program simple
!!-----------------------------------------------------------------------
!!
!! input: namelist "&inputsimple", with variables
!! prefix prefix of input files saved by program pwscf
!! outdir temporary directory where files resides
!!
use io_files, ONLY : prefix, tmp_dir
use io_files, ONLY : psfile, pseudo_dir
use io_global, ONLY : stdout, ionode, ionode_id
USE mp_global, ONLY: mp_startup
USE mp_pools, ONLY : kunit
use mp_world, ONLY: mpime, world_comm
USE environment, ONLY: environment_start
USE mp, ONLY : mp_bcast
use ldaU, ONLY : lda_plus_u
use scf, only : vrs, vltot, v, kedtau
USE fft_base, ONLY : dfftp
use pwcom, only : nspin
use uspp, ONLY : okvan
use realus, ONLY : generate_qpointlist
USE wannier_gw, ONLY : num_nbndv
USE gvect, ONLY : ngm
USE gvecs, ONLY : doublegrid
USE constants, ONLY : BOHR_RADIUS_SI
USE cell_base, ONLY : alat
USE input_simple, ONLY : num_val, num_cond, s_bands, deallocate_simple,s_product,&
&l_truncated_coulomb,truncation_radius, allocate_simple, &
&nkpoints,numpw,l_debug,n_debug,w_type,epsm,lambdam, &
&nonlocal_commutator , calc_mode, n_shrink
USE pwcom, ONLY : igk_k
!
IMPLICIT NONE
CHARACTER(len=9) :: code = 'SIMPLE'
INTEGER :: ios, kunittmp
CHARACTER(LEN=256), EXTERNAL :: trimcheck
CHARACTER(len=200) :: pp_file
LOGICAL :: uspp_spsi, ascii, single_file, raw
LOGICAL :: exst
INTEGER, EXTERNAL :: find_free_unit
CHARACTER(len=256) :: prefix_nc
INTEGER :: nglobals
LOGICAL :: l_dipols
CHARACTER(LEN=256) :: outdir
!
!
NAMELIST /inputsimple/ prefix,outdir,num_nbndv,num_val,num_cond,s_bands, &
& s_product,l_truncated_coulomb,truncation_radius,nkpoints,numpw,&
& l_debug,n_debug,w_type,epsm,lambdam, nonlocal_commutator,&
& calc_mode, n_shrink
!
CALL mp_startup ( )
CALL environment_start ( code )
!
CALL start_clock('simple')
!
n_shrink=1
prefix='export'
CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir )
IF ( TRIM( outdir ) == ' ' ) outdir = './'
IF ( ionode ) THEN
CALL input_from_file ( )
READ(5,inputsimple,IOSTAT=ios)
IF (ios /= 0) CALL errore ('SIMPLE', 'reading inputsimple namelist', ABS(ios) )
ENDIF
!
tmp_dir = trimcheck( outdir )
CALL mp_bcast( outdir, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id , world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( num_nbndv, ionode_id , world_comm )
CALL mp_bcast(num_val, ionode_id, world_comm )
CALL mp_bcast(num_cond, ionode_id, world_comm )
CALL mp_bcast(s_bands, ionode_id, world_comm )
CALL mp_bcast(s_product, ionode_id, world_comm)
CALL mp_bcast(l_truncated_coulomb, ionode_id, world_comm)
CALL mp_bcast(truncation_radius, ionode_id, world_comm )
CALL mp_bcast(nkpoints, ionode_id, world_comm)
CALL mp_bcast(numpw, ionode_id, world_comm)
CALL mp_bcast(l_debug, ionode_id, world_comm)
CALL mp_bcast(n_debug, ionode_id, world_comm)
CALL mp_bcast(w_type, ionode_id, world_comm)
CALL mp_bcast(epsm, ionode_id, world_comm)
CALL mp_bcast(lambdam, ionode_id, world_comm)
CALL mp_bcast(nonlocal_commutator, ionode_id, world_comm)
CALL mp_bcast(calc_mode, ionode_id, world_comm)
CALL mp_bcast(n_shrink, ionode_id, world_comm)
!
IF (.not.l_truncated_coulomb .and. numpw/=0) numpw=numpw+1
!
CALL read_file
!
CALL openfile_school
!
#if defined __MPI
kunittmp = kunit
#else
kunittmp = 1
#endif
!
pp_file= ' '
uspp_spsi = .FALSE.
ascii = .FALSE.
single_file = .FALSE.
raw = .FALSE.
!
CALL read_export(pp_file,kunittmp,uspp_spsi, ascii, single_file, raw)
!
CALL summary()
!
CALL print_ks_energies()
!
IF (lda_plus_u) THEN
CALL init_ns()
ENDIF
!
CALL set_vrs(vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid )
!
IF ( okvan) CALL generate_qpointlist()
!
CALL allocate_simple
!
CALL wfc_basis
!
IF (calc_mode==0) THEN ! BSE calculation
WRITE(stdout,*) '***********************************************************'
WRITE(stdout,*) 'Preparing for subsequent BSE calculation (for simple_bse.x)'
WRITE(stdout,*) '***********************************************************'
CALL product_basis
CALL v_product
CALL epe
ELSEIF(calc_mode==1) then ! IP calculation
WRITE(stdout,*) '*********************************************************'
WRITE(stdout,*) 'Preparing for subsequent IP calculation (for simple_ip.x)'
WRITE(stdout,*) '*********************************************************'
CALL khamiltonian
ENDIF
CALL deallocate_simple
!
CALL stop_clock('simple')
CALL print_clock('optimal_basis')
CALL print_clock('simple')
!
CALL stop_pp
STOP
!
END PROGRAM simple
|
