mirror of https://gitlab.com/QEF/q-e.git
821 lines
27 KiB
Fortran
821 lines
27 KiB
Fortran
!
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! Copyright (C) 2002-2005 FPMD-CPV groups
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!=----------------------------------------------------------------------------=!
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MODULE print_out_module
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!=----------------------------------------------------------------------------=!
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USE kinds
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USE io_global, ONLY: ionode, ionode_id, stdout
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USE io_files, ONLY: sfacunit, sfac_file, opt_unit
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IMPLICIT NONE
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SAVE
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PRIVATE
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REAL(dbl) :: old_clock_value = -1.0d0
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REAL(dbl) :: timeform = 0.0d0, &
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timernl = 0.0d0, &
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timerho = 0.0d0, &
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timevof = 0.0d0, &
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timerd = 0.0d0
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REAL(dbl) :: timeorto = 0.0d0, timeloop = 0.0d0
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INTEGER :: timecnt = 0
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REAL(dbl), EXTERNAL :: cclock
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PUBLIC :: printout, printmain
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PUBLIC :: print_time, print_sfac, printacc, print_legend
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PUBLIC :: cp_print_rho
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!=----------------------------------------------------------------------------=!
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CONTAINS
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!=----------------------------------------------------------------------------=!
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SUBROUTINE printout(nfi, atoms, ekinc, ekcell, tprint, toptical, ht, kp, &
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avgs, avgs_run, edft)
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USE cell_module, only: s_to_r, boxdimensions, press
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use constants, only: factem, au_gpa, au, uma_si, bohr_radius_cm, scmass
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use energies, only: print_energies, dft_energy_type
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use mp_global, only: mpime
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use electrons_module, only: ei, ei_emp, n_emp
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use brillouin, only: kpoints
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use time_step, ONLY: tps
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USE electrons_nose, ONLY: electrons_nose_nrg, xnhe0, vnhe, qne, ekincw
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USE ions_module, ONLY: displacement, cdm_displacement
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USE polarization, ONLY: pdipole, pdipolt, p
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USE optical_properties, ONLY: WRITE_DIELEC
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USE control_flags, ONLY: tdipole, tnosee, tnosep, tnoseh, iprsta
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USE atoms_type_module, ONLY: atoms_type
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USE sic_module, ONLY: ind_localisation, pos_localisation, nat_localisation, self_interaction
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USE sic_module, ONLY: rad_localisation
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USE ions_base, ONLY: ions_temp, cdmi, taui
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USE ions_nose, ONLY: ndega, ions_nose_nrg, xnhp0, vnhp, qnp, gkbt, kbt, nhpcl
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USE cell_nose, ONLY: cell_nose_nrg, qnh, temph, xnhh0, vnhh
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USE cell_base, ONLY: iforceh
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USE printout_base, ONLY: printout_base_open, printout_base_close, &
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printout_pos, printout_cell, printout_stress
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USE environment, ONLY: start_cclock_val
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: nfi
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TYPE (atoms_type) :: atoms
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REAL(dbl) :: ekinc, ekcell
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LOGICAL :: tprint, toptical, ttsic
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type (boxdimensions), intent(in) :: ht
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type (kpoints), intent(in) :: kp
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REAL(dbl) :: avgs(:), avgs_run(:)
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TYPE (dft_energy_type) :: edft
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!
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! ...
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INTEGER is, ia, k, i, j, ik, isa, iunit, nfill, nempt
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REAL(dbl) :: tau(3), vel(3), stress_tensor(3,3), temps( atoms%nsp )
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REAL(dbl) :: tempp, econs, ettt, out_press, ekinpr, enosee
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REAL(dbl) :: enthal, totalmass, enoseh, temphc, enosep
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REAL(dbl) :: dis(atoms%nsp), h(3,3)
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LOGICAL :: tfile, topen
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REAL(dbl) :: sec_per_loop, s0
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INTEGER, SAVE :: nfi_old = -999
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LOGICAL, SAVE :: first = .true.
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CHARACTER(LEN=4), ALLOCATABLE :: labelw( : )
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REAL(dbl), ALLOCATABLE :: tauw( :, : )
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! ... Subroutine Body
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tfile = ( tprint .AND. ( nfi > 0 ) )
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ttsic = ( self_interaction /= 0 )
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IF( first ) THEN
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old_clock_value = start_cclock_val
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END IF
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s0 = cclock()
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sec_per_loop = (s0 - old_clock_value)
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old_clock_value = s0
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! ... Calculate Ions temperature tempp (in Kelvin )
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CALL ions_temp( tempp, temps, ekinpr, atoms%vels, atoms%na, atoms%nsp, ht%hmat, atoms%m, ndega )
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! ... Calculate MSD for each specie, starting from taui positions
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CALL displacement(dis, atoms, taui, ht)
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! ... Stress tensor (in GPa) and pressure (in GPa)
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stress_tensor = MATMUL( ht%pail(:,:), ht%a(:,:) ) * au_gpa / ht%deth
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out_press = ( stress_tensor(1,1) + stress_tensor(2,2) + stress_tensor(3,3) ) / 3.0d0
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! ... Enthalpy (in Hartree)
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enthal = edft%etot + press * ht%deth
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IF( tnoseh ) THEN
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enoseh = cell_nose_nrg( qnh, xnhh0, vnhh, temph, iforceh )
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ELSE
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enoseh = 0.0d0
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END IF
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if( COUNT( iforceh == 1 ) > 0 ) then
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temphc = 2.0d0 * factem * ekcell / DBLE( COUNT( iforceh == 1 ) )
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else
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temphc = 0.0d0
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endif
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IF( tnosep ) THEN
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enosep = ions_nose_nrg( xnhp0, vnhp, qnp, gkbt, kbt, nhpcl )
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ELSE
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enosep = 0
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END IF
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IF( tnosee ) THEN
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enosee = electrons_nose_nrg( xnhe0, vnhe, qne, ekincw )
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ELSE
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enosee = 0
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END IF
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! ... Energy expectation value for physical ions hamiltonian
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! ... in Born-Oppenheimer approximation
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econs = atoms%ekint + ekcell + enthal
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! ... Car-Parrinello constant of motion
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ettt = econs + ekinc + enosee + enosep + enoseh
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IF( nfi > 0 ) THEN
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! ... sum up values to be averaged
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avgs(1) = avgs(1) + ekinc
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avgs(2) = avgs(2)
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avgs(3) = avgs(3)
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avgs(4) = avgs(4) + edft%etot
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avgs(5) = avgs(5) + tempp
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avgs(6) = avgs(6) + enthal
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avgs(7) = avgs(7) + econs
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avgs(8) = avgs(8) + out_press ! pressure in GPa
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avgs(9) = avgs(9) + ht%deth
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! ... sum up values to be averaged
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avgs_run(1) = avgs_run(1) + ekinc
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avgs_run(2) = avgs_run(2)
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avgs_run(3) = avgs_run(3)
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avgs_run(4) = avgs_run(4) + edft%etot
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avgs_run(5) = avgs_run(5) + tempp
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avgs_run(6) = avgs_run(6) + enthal
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avgs_run(7) = avgs_run(7) + econs
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avgs_run(8) = avgs_run(8) + out_press ! pressure in GPa
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avgs_run(9) = avgs_run(9) + ht%deth
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END IF
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! ... Check Memory
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IF( iprsta > 1 ) CALL memstat(mpime)
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! ... Print physical variables to fortran units
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IF ( ionode ) THEN
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IF ( tprint .OR. first .OR. ( nfi < 0 ) ) THEN
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! ... Write total energy components to standard output
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WRITE( stdout, 5 ) tps
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CALL print_energies( ttsic, edft )
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IF( ttsic ) THEN
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WRITE ( stdout, *) ' Sic_correction: type ', self_interaction
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WRITE ( stdout, *) ' Localisation: ', rad_localisation
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DO i = 1, nat_localisation
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write( stdout, *) ' Atom ', ind_localisation(i), ' : ', pos_localisation(4,i)
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END DO
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END IF
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END IF
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IF ( tprint .OR. ( nfi < 0 ) ) THEN
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IF( tfile ) THEN
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! ... Open units 30, 31, ... 40 for simulation output
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CALL printout_base_open()
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!
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END IF
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! ... Write Dielectric tensor and electronic conductivity on unit fort.30
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IF ( toptical .AND. tfile ) THEN
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CALL write_dielec( nfi, tps )
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END IF
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! ... Write Polarizability tensor to stdout and fortran unit 32
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IF ( tdipole ) THEN
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WRITE( stdout,19)
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WRITE( stdout,20) (pdipole(i),i=1,3)
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WRITE( stdout,20) (p(i),i=1,3)
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WRITE( stdout,20) (pdipolt(i),i=1,3)
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IF ( tfile ) THEN
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WRITE(32,30) nfi, tps
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WRITE(32,20) (pdipole(i),i=1,3)
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WRITE(32,20) (p(i),i=1,3)
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WRITE(32,20) (pdipolt(i),i=1,3)
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END IF
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END IF
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! ... Write energies, pressure, volume and MSD to unit fort.33
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IF( tfile ) THEN
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WRITE(33,2000) nfi, ekinc, temphc, tempp, edft%etot, enthal, econs, ettt, &
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tps, ht%deth, out_press, (dis(i),i=1,atoms%nsp)
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END IF
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2000 FORMAT(I7, 1X, F8.5, 1X, F6.1, 1X, F6.1, 1X, F12.5, 1X, F12.5, &
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1X, F12.5, 1X, F12.5, 1X, F9.2, 1X, F9.2, 1X, F9.2, &
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1X, 100F9.4)
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! ... Write Positions and velocities to stdout and unit fort.35
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ALLOCATE( labelw( atoms%nat ) )
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ALLOCATE( tauw( 3, atoms%nat ) )
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DO is = 1, atoms%nsp
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DO ia = atoms%isa(is), atoms%isa(is) + atoms%na(is) - 1
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labelw( ia ) = atoms%label(is)
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CALL s_to_r( atoms%taus(:,ia), tauw(:,ia), ht )
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END DO
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END DO
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WRITE( stdout,11)
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CALL printout_pos( stdout, nfi, tauw , atoms%nat, tps, labelw )
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IF( tfile ) CALL printout_pos( 35, nfi, tauw , atoms%nat, tps )
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DO ia = 1, atoms%nat
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CALL s_to_r( atoms%vels(:,ia), tauw(:,ia), ht )
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END DO
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WRITE( stdout,12)
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CALL printout_pos( stdout, nfi, tauw , atoms%nat, tps, labelw )
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IF( tfile ) CALL printout_pos( 34, nfi, tauw , atoms%nat, tps )
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WRITE( stdout,13)
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CALL printout_pos( stdout, nfi, atoms%for, atoms%nat, tps, labelw )
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IF( tfile ) CALL printout_pos( 37, nfi, atoms%for, atoms%nat, tps )
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DEALLOCATE( labelw )
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DEALLOCATE( tauw )
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! ... Write to the standard output the center of mass displacement
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CALL cdm_displacement(cdmi, atoms, ht)
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! ... Write Cell parameter to unit fort.36 and stdout
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! ... Write Stress tensor to unit fort.38 and stdout
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WRITE( stdout, 10 )
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CALL printout_cell( stdout, nfi, ht%a, tps )
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WRITE( stdout, 17 )
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CALL printout_stress( stdout, nfi, stress_tensor, tps )
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IF( tfile ) THEN
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CALL printout_cell( 36, nfi, ht%a, tps )
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CALL printout_stress( 38, nfi, stress_tensor, tps )
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END IF
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! ... System density:
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totalmass = 0.0
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DO is = 1, atoms%nsp
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totalmass = totalmass + atoms%m(is) * atoms%na(is) / scmass
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END DO
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WRITE( stdout, fmt='(/,3X,"System Density [g/cm^3] : ",F10.4)' ) &
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totalmass / ht%deth * 11.2061 ! UMA_SI * 1000.0 / BOHR_RADIUS_CM**3
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! ... Write eigenvalues to stdout and unit fort.31
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IF( tprint ) THEN
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!
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nfill = SIZE(ei,1)
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nempt = n_emp
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IF ( tfile ) THEN
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WRITE(31,30) nfi, tps
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WRITE(31,1030) nfill, nempt, SIZE(ei,2), SIZE(ei,3)
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END IF
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DO ik = 1, kp%nkpt
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DO j = 1, SIZE( ei, 3 )
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WRITE( stdout,1002) ik, j
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WRITE( stdout,1004) ( ei( i, ik, j ) * au, i = 1, SIZE( ei, 1 ) )
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IF( nempt .GT. 0 ) THEN
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WRITE( stdout,1005) ik, j
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WRITE( stdout,1004) ( ei_emp( i, ik, j ) * au , i = 1, SIZE( ei_emp, 1 ) )
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WRITE( stdout,1006) ( ei_emp( 1, ik, j ) - ei( SIZE(ei,1), ik, j ) ) * au
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END IF
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IF( tfile ) THEN
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WRITE(31,1010) IK, j
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WRITE(31,1020) ( ei( i, ik, j ) * au, i = 1, SIZE( ei, 1 ) )
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IF( nempt .GT. 0 ) THEN
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WRITE(31,1011) ik, j
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WRITE(31,1020) ( ei_emp( i, ik, j ) * au , i = 1, SIZE( ei_emp, 1 ) )
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WRITE(31,1021) ( ei_emp( 1, ik, j ) - ei( SIZE(ei,1), ik, j ) ) * au
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END IF
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END IF
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END DO
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END DO
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!
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END IF
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! ... Write partial temperature and MSD for each atomic specie tu stdout
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WRITE( stdout, 1944 )
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DO is = 1, atoms%nsp
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WRITE( stdout, 1945 ) is, temps(is), dis(is)
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END DO
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IF( tfile .AND. ( tnosee .OR. tnosep ) ) THEN
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IF(tfile) WRITE(39,*) nfi, enosep, enosee
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END IF
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IF( tfile ) THEN
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! ... Close and flush unit 30, ... 40
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CALL printout_base_close()
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!
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END IF
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END IF
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IF( nfi >= 0 ) THEN
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! ... Print energies on standard output EVERY MD STEP!
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IF( tprint .or. first ) WRITE( stdout, 1947 )
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WRITE( stdout, 1948) nfi, ekinc, temphc, tempp, edft%etot, enthal, econs, ettt, sec_per_loop
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END IF
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1947 FORMAT(//3X,'nfi', 5X,'ekinc', 2X,'temph', 2X,'tempp', 9X,'etot', 7X,'enthal', &
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8X,'econs', 9X,'ettt',5X,'sec.')
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1946 FORMAT(//6X, 5X,'(AU) ', 3X,'(K )', 9X,'(AU)', &
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2X,' (K) ', 8X,' (AU)', 9X,'(AU)')
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1948 FORMAT( I6, 1X, F9.5, 1X, F6.1, 1X, F6.1, 1X, F12.5, 1X, F12.5, &
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1X, F12.5, 1X, F12.5, 2X, F7.1 )
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5 FORMAT(/,3X,'Simulated Time (ps): ',F12.6)
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10 FORMAT(/,3X,'Cell Variables (AU)',/)
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11 FORMAT(/,3X,'Atomic Positions (AU)',/)
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12 FORMAT(/,3X,'Atomic Velocities (AU)',/)
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13 FORMAT(/,3X,'Atomic Forces (AU)',/)
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17 FORMAT(/,3X,'Total Stress (GPa)',/)
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19 FORMAT(/,3X,'Dipole moment (AU)',/)
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20 FORMAT(6X,3(F18.8,2X))
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30 FORMAT(2X,'STEP:',I7,1X,F10.2)
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50 FORMAT(6X,3(F18.8,2X))
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293 FORMAT(/,3X,'Atomic Coordinates (AU):')
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253 FORMAT(3F12.5)
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252 FORMAT(3E14.6)
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254 FORMAT(3F14.8)
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255 FORMAT(3X,A3,3F10.4,3E12.4)
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100 FORMAT(3X,A3,3(1X,E14.6))
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101 FORMAT(3X,3(1X,E14.6))
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1002 FORMAT(/,3X,'Eigenvalues (eV), kp = ',I3, ' , spin = ',I2,/)
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1005 FORMAT(/,3X,'Empty States Eigenvalues (eV), kp = ',I3, ' , spin = ',I2,/)
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1004 FORMAT(10F8.2)
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1006 FORMAT(/,3X,'Electronic Gap (eV) = ',F8.2,/)
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1010 FORMAT(3X,'Eigenvalues (eV), kp = ',I3, ' , spin = ',I2)
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1011 FORMAT(3X,'Empty States Eigenvalues (eV), kp = ',I3, ' , spin = ',I2)
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1020 FORMAT(10F8.2)
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1021 FORMAT(3X,'Electronic Gap (eV) = ',F8.2)
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1030 FORMAT(3X,'nfill = ', I4, ', nempt = ', I4, ', kp = ', I3, ', spin = ',I2)
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1944 FORMAT(//' Partial temperatures (for each ionic specie) ', &
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/,' Species Temp (K) MSD (AU)')
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1945 FORMAT(3X,I6,1X,F10.2,1X,F10.4)
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END IF
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IF( nfi >= 0 ) nfi_old = nfi
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first = .FALSE.
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RETURN
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END SUBROUTINE printout
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!=----------------------------------------------------------------------------=!
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SUBROUTINE printmain( tbeg, taurdr, atoms )
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use ions_module, only: print_scaled_positions
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USE atoms_type_module, ONLY: atoms_type
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implicit none
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logical TBEG,TAURDR
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TYPE (atoms_type) :: atoms
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if(ionode) then
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WRITE( stdout,*)
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WRITE( stdout,*) ' ===> MAIN (FROM FILE NDR) <==='
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WRITE( stdout,*)
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IF(.NOT.TBEG) THEN
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WRITE( stdout,*) ' Initial cell (HT0) from restart file NDR'
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ELSE
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WRITE( stdout,*) ' Initial cell (HT0) from input file'
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END IF
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WRITE( stdout,*)
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IF(TAURDR) THEN
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WRITE( stdout,10)
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ELSE
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WRITE( stdout,9)
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END IF
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call print_scaled_positions(atoms, stdout )
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end if
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35 FORMAT(3(1X,F6.2),6X,F6.4,14X,I5)
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9 FORMAT(' SCALED ATOMIC COORDINATES (FROM NDR) : ')
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10 FORMAT(' SCALED ATOMIC COORDINATES (FROM STDIN): ')
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555 FORMAT(3(4X,3(1X,F8.4)))
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600 FORMAT(4X,I3,3(2X,F12.8))
|
|
|
|
RETURN
|
|
END SUBROUTINE printmain
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
|
|
SUBROUTINE print_legend( )
|
|
IMPLICIT NONE
|
|
IF( ionode ) THEN
|
|
WRITE( stdout, *)
|
|
WRITE( stdout, *) ' Short Legend and Physical Units in the Output'
|
|
WRITE( stdout, *) ' ---------------------------------------------'
|
|
WRITE( stdout, *) ' NFI [int] - step index'
|
|
WRITE( stdout, *) ' EKINC [A.U.] - kinetic energy of the fictitious electronic dynamics'
|
|
WRITE( stdout, *) ' TEMPH [K] - Temperature of the fictitious cell dynamics'
|
|
WRITE( stdout, *) ' TEMP [K] - Ionic temperature'
|
|
WRITE( stdout, *) ' ETOT [A.U.] - Scf total energy (Kohn-Sham hamiltonian)'
|
|
WRITE( stdout, *) ' ENTHAL [A.U.] - Enthalpy ( ETOT + P * V )'
|
|
WRITE( stdout, *) ' ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell'
|
|
WRITE( stdout, *) ' ETTT [A.U.] - Constant of motion for the CP lagrangian'
|
|
WRITE( stdout, *)
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE print_legend
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
|
|
SUBROUTINE print_time( tprint, texit, timeform_ , timernl_ , timerho_ , &
|
|
timevof_ , timerd_ , timeorto_ , timeloop_ , timing )
|
|
|
|
USE fft, ONLY: fft_time_stat
|
|
USE orthogonalize, ONLY: print_ortho_time
|
|
USE potentials, ONLY: print_vofrho_time
|
|
USE stress, ONLY: print_stress_time
|
|
USE printout_base, ONLY: pprefix
|
|
|
|
IMPLICIT NONE
|
|
|
|
REAL(dbl) :: timeform_ , timernl_ , timerho_ , timevof_ , timerd_
|
|
REAL(dbl) :: timeorto_ , timeloop_
|
|
LOGICAL, INTENT(IN) :: timing, tprint, texit
|
|
|
|
REAL(dbl) :: timeav
|
|
REAL(dbl), SAVE :: timesum = 0.0d0
|
|
INTEGER, SAVE :: index = 0
|
|
CHARACTER(LEN=256) :: file_name
|
|
|
|
timeform = timeform + timeform_
|
|
timernl = timernl + timernl_
|
|
timerho = timerho + timerho_
|
|
timevof = timevof + timevof_
|
|
timerd = timerd + timerd_
|
|
timeorto = timeorto + timeorto_
|
|
timeloop = timeloop + timeloop_
|
|
timecnt = timecnt + 1
|
|
|
|
! IF( timing .AND. ( tprint .OR. texit ) ) THEN
|
|
IF( timing ) THEN
|
|
|
|
IF( ionode ) THEN
|
|
|
|
file_name = trim(pprefix)//'.tmo'
|
|
CALL open_and_append( opt_unit, file_name )
|
|
IF( index == 0 ) WRITE( opt_unit, 930 )
|
|
CALL print_ortho_time( opt_unit )
|
|
CLOSE( opt_unit )
|
|
930 FORMAT(' RHOSET SIGSET DIAG TRASF ITER BACKTRAS TOT')
|
|
|
|
file_name = trim(pprefix)//'.tmv'
|
|
CALL open_and_append( opt_unit, file_name )
|
|
IF( index == 0 ) WRITE( opt_unit, 940 )
|
|
CALL print_vofrho_time( opt_unit )
|
|
CLOSE( opt_unit )
|
|
940 FORMAT(' ESR FWFFT XC HAR INVFFT STRESS TOT')
|
|
|
|
file_name = trim(pprefix)//'.tms'
|
|
CALL open_and_append( opt_unit, file_name )
|
|
IF( index == 0 ) WRITE( opt_unit, 920 )
|
|
CALL print_stress_time( opt_unit )
|
|
CLOSE( opt_unit )
|
|
920 FORMAT(' EK EXC ESR EH EL ENL TOT')
|
|
|
|
file_name = trim(pprefix)//'.tml'
|
|
CALL open_and_append( opt_unit, file_name )
|
|
IF( index == 0 ) WRITE( opt_unit, 910 )
|
|
IF( timecnt > 0 ) THEN
|
|
timeform = timeform / timecnt
|
|
timernl = timernl / timecnt
|
|
timerho = timerho / timecnt
|
|
timevof = timevof / timecnt
|
|
timerd = timerd / timecnt
|
|
timeorto = timeorto / timecnt
|
|
timeloop = timeloop / timecnt
|
|
WRITE( opt_unit, 999 ) TIMEFORM, TIMERNL, TIMERHO, TIMEVOF, TIMERD, TIMEORTO, TIMELOOP
|
|
999 FORMAT(7(F9.3))
|
|
END IF
|
|
CLOSE( opt_unit )
|
|
910 FORMAT(' FORM NLRH RHOOFR VOFRHO FORCE ORTHO LOOP')
|
|
|
|
index = index + 1
|
|
timesum = timesum + timeloop
|
|
|
|
END IF
|
|
|
|
timeform = 0.0d0
|
|
timernl = 0.0d0
|
|
timerho = 0.0d0
|
|
timevof = 0.0d0
|
|
timerd = 0.0d0
|
|
timeorto = 0.0d0
|
|
timeloop = 0.0d0
|
|
timecnt = 0
|
|
|
|
END IF
|
|
|
|
IF ( texit ) THEN
|
|
IF( index > 0 ) timeav = timesum / REAL( MAX( index, 1 ) )
|
|
IF (ionode) THEN
|
|
WRITE( stdout,*)
|
|
WRITE( stdout, fmt='(3X,"Execution time statistics (SEC)")')
|
|
WRITE( stdout, fmt='(3X,"Mean time for MD step ..",F12.3)') timeav
|
|
CALL fft_time_stat( index )
|
|
END IF
|
|
ENDIF
|
|
|
|
RETURN
|
|
END SUBROUTINE print_time
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
|
|
SUBROUTINE print_sfac( rhoe, desc, sfac )
|
|
|
|
USE mp_global, ONLY: mpime, nproc, group
|
|
USE mp, ONLY: mp_max, mp_get, mp_put
|
|
USE fft, ONLY : pfwfft, pinvfft
|
|
USE charge_types, ONLY: charge_descriptor
|
|
USE reciprocal_vectors, ONLY: ig_l2g, gx, g
|
|
USE gvecp, ONLY: ngm
|
|
|
|
TYPE (charge_descriptor), INTENT(IN) :: desc
|
|
REAL(dbl), INTENT(IN) :: rhoe(:,:,:,:)
|
|
COMPLEX(dbl), INTENT(IN) :: sfac(:,:)
|
|
|
|
INTEGER :: nspin, ispin, ip, nsp, ngx_l, ng, is, ig
|
|
COMPLEX(dbl), ALLOCATABLE :: rhoeg(:,:)
|
|
COMPLEX(dbl), ALLOCATABLE :: rhoeg_rcv(:,:)
|
|
REAL (dbl), ALLOCATABLE :: hg_rcv(:)
|
|
REAL (dbl), ALLOCATABLE :: gx_rcv(:,:)
|
|
INTEGER , ALLOCATABLE :: ig_rcv(:)
|
|
COMPLEX(dbl), ALLOCATABLE :: sfac_rcv(:,:)
|
|
|
|
nspin = SIZE(rhoe,4)
|
|
nsp = SIZE(sfac,2)
|
|
ngx_l = ngm
|
|
CALL mp_max(ngx_l, group)
|
|
ALLOCATE(rhoeg(ngm,nspin))
|
|
ALLOCATE(hg_rcv(ngx_l))
|
|
ALLOCATE(gx_rcv(3,ngx_l))
|
|
ALLOCATE(ig_rcv(ngx_l))
|
|
ALLOCATE(rhoeg_rcv(ngx_l,nspin))
|
|
ALLOCATE(sfac_rcv(ngx_l,nsp))
|
|
! ... FFT: rho(r) --> rho(g)
|
|
DO ispin = 1, nspin
|
|
CALL pfwfft(rhoeg(:,ispin),rhoe(:,:,:,ispin))
|
|
END DO
|
|
IF( ionode ) THEN
|
|
OPEN(sfacunit, FILE=TRIM(sfac_file), STATUS='UNKNOWN')
|
|
END IF
|
|
|
|
DO ip = 1, nproc
|
|
CALL mp_get(ng, ngm, mpime, ionode_id, ip-1, ip)
|
|
CALL mp_get(hg_rcv(:), g(:), mpime, ionode_id, ip-1, ip)
|
|
CALL mp_get(gx_rcv(:,:), gx(:,:), mpime, ionode_id, ip-1, ip)
|
|
CALL mp_get(ig_rcv(:), ig_l2g(:), mpime, ionode_id, ip-1, ip)
|
|
DO ispin = 1, nspin
|
|
CALL mp_get( rhoeg_rcv(:,ispin), rhoeg(:,ispin), mpime, ionode_id, ip-1, ip)
|
|
END DO
|
|
DO is = 1, nsp
|
|
CALL mp_get( sfac_rcv(:,is), sfac(:,is), mpime, ionode_id, ip-1, ip)
|
|
END DO
|
|
IF( ionode ) THEN
|
|
DO ig = 1, ng
|
|
WRITE(sfacunit,100) ig_rcv(ig), &
|
|
hg_rcv(ig), gx_rcv(1,ig), gx_rcv(2,ig), gx_rcv(3,ig), &
|
|
(sfac_rcv(ig,is),is=1,nsp), &
|
|
(rhoeg_rcv(ig,ispin),ispin=1,nspin)
|
|
END DO
|
|
END IF
|
|
100 FORMAT(1X,I8,1X,4(1X,D13.6),1X,50(2X,2D14.6))
|
|
END DO
|
|
|
|
IF( ionode ) THEN
|
|
CLOSE(sfacunit)
|
|
END IF
|
|
|
|
DEALLOCATE(rhoeg)
|
|
DEALLOCATE(hg_rcv)
|
|
DEALLOCATE(gx_rcv)
|
|
DEALLOCATE(ig_rcv)
|
|
DEALLOCATE(rhoeg_rcv)
|
|
DEALLOCATE(sfac_rcv)
|
|
|
|
RETURN
|
|
END SUBROUTINE print_sfac
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
|
|
SUBROUTINE printacc( nfi, rhoe, desc, rhoout, atoms, ht, nstep_run, avgs, avgs_run )
|
|
|
|
USE charge_density, ONLY: printrho
|
|
USE cell_module, ONLY: boxdimensions
|
|
USE atoms_type_module, ONLY: atoms_type
|
|
USE charge_types, ONLY: charge_descriptor
|
|
|
|
IMPLICIT NONE
|
|
|
|
INTEGER, INTENT(IN) :: nfi, nstep_run
|
|
LOGICAL, INTENT(IN) :: rhoout
|
|
REAL(dbl), intent(in) :: rhoe(:,:,:,:)
|
|
TYPE (charge_descriptor), intent(in) :: desc
|
|
REAL (dbl) :: avgs(:), avgs_run(:)
|
|
TYPE (atoms_type) :: atoms
|
|
TYPE (boxdimensions), intent(in) :: ht
|
|
|
|
IF ( nfi < 1 ) THEN
|
|
RETURN
|
|
END IF
|
|
|
|
IF( rhoout ) THEN
|
|
CALL printrho(nfi, rhoe, desc, atoms, ht)
|
|
END IF
|
|
|
|
avgs = avgs / REAL( nfi )
|
|
avgs_run = avgs_run / REAL( nstep_run )
|
|
|
|
IF( ionode ) THEN
|
|
WRITE( stdout,1949)
|
|
WRITE( stdout,1951) avgs(1), avgs_run(1)
|
|
WRITE( stdout,1954) avgs(4), avgs_run(4)
|
|
WRITE( stdout,1955) avgs(5), avgs_run(5)
|
|
WRITE( stdout,1956) avgs(6), avgs_run(6)
|
|
WRITE( stdout,1957) avgs(7), avgs_run(7)
|
|
WRITE( stdout,1958) avgs(8), avgs_run(8)
|
|
WRITE( stdout,1959) avgs(9), avgs_run(9)
|
|
WRITE( stdout,1990)
|
|
1949 FORMAT(//,3X,'Averaged Physical Quantities',/ &
|
|
,3X,' ',' accomulated',' this run')
|
|
1951 FORMAT(3X,'EKINC ',F12.5,F12.5,' (AU)')
|
|
1954 FORMAT(3X,'TOTEL ENERGY ',F12.5,F12.5,' (AU)')
|
|
1955 FORMAT(3X,'TEMPERATURE ',F12.5,F12.5,' (K )')
|
|
1956 FORMAT(3X,'ENTHALPY ',F12.5,F12.5,' (AU)')
|
|
1957 FORMAT(3X,'ECONS ',F12.5,F12.5,' (AU)')
|
|
1958 FORMAT(3X,'PRESSURE ',F12.5,F12.5,' (Gpa)')
|
|
1959 FORMAT(3X,'VOLUME ',F12.5,F12.5,' (AU)')
|
|
1990 FORMAT(/)
|
|
END IF
|
|
|
|
RETURN
|
|
END SUBROUTINE printacc
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
|
|
SUBROUTINE open_and_append( iunit, file_name )
|
|
USE io_global, ONLY: ionode
|
|
IMPLICIT NONE
|
|
INTEGER, INTENT(IN) :: iunit
|
|
CHARACTER(LEN = *), INTENT(IN) :: file_name
|
|
INTEGER :: ierr
|
|
IF( ionode ) THEN
|
|
OPEN( UNIT = iunit, FILE = trim( file_name ), &
|
|
STATUS = 'unknown', POSITION = 'append', IOSTAT = ierr)
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' open_and_append ', ' opening file '//trim(file_name), 1 )
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE open_and_append
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
|
|
SUBROUTINE cp_print_rho(nfi, bec, c0, eigr, irb, eigrb, rhor, rhog, rhos, lambdap, lambda, tau0, h )
|
|
|
|
use kinds, only: dbl
|
|
use ensemble_dft, only: tens, ismear, z0, c0diag, becdiag, dval, zaux, e0, zx
|
|
use electrons_base, only: nx => nbspx, n => nbsp, ispin => fspin, f, nspin
|
|
use electrons_base, only: nel, iupdwn, nupdwn, nudx, nelt
|
|
use energies, only: enl, ekin
|
|
use ions_base, only: nsp
|
|
use uspp, only: rhovan => becsum
|
|
use grid_dimensions, only: nnr => nnrx
|
|
use io_global, only: stdout
|
|
USE control_flags, ONLY: printwfc, trhor
|
|
|
|
IMPLICIT NONE
|
|
|
|
INTEGER :: nfi
|
|
INTEGER :: irb(:,:)
|
|
COMPLEX(dbl) :: c0( :, :, :, : )
|
|
REAL(dbl) :: bec( :, : ), rhor( :, : ), rhos( :, : ), lambda( :, : ), lambdap( :, : )
|
|
REAL(dbl) :: tau0( :, : ), h( 3, 3 )
|
|
COMPLEX(dbl) :: eigrb( :, : ), rhog( :, : )
|
|
COMPLEX(dbl) :: eigr( :, : )
|
|
|
|
INTEGER :: is, istart, nss, i, j
|
|
LOGICAL, SAVE :: trhor_save
|
|
|
|
!se 0 stampa densita' di carica
|
|
if( printwfc == 0 ) then
|
|
call calbec(1,nsp,eigr,c0,bec)
|
|
if(.not.tens) then
|
|
call rhoofr(nfi,c0,irb,eigrb,bec,rhovan,rhor,rhog,rhos,enl,ekin)
|
|
else
|
|
write(6,*) 'Print wfc: ', printwfc
|
|
! calculation of the rotated quantities
|
|
call rotate(z0,c0(:,:,1,1),bec,c0diag,becdiag)
|
|
! calculation of rho corresponding to the rotated wavefunctions
|
|
call rhoofr(nfi,c0diag,irb,eigrb,becdiag,rhovan,rhor,rhog,rhos,enl,ekin)
|
|
endif
|
|
call write_rho_xsf(tau0,h,rhor)
|
|
#ifdef PARA
|
|
call write_rho(47,nspin,rhor)
|
|
#endif
|
|
else if(printwfc <= n ) then
|
|
!stampa funzione d'onda_n **2
|
|
!usa lo stesso macchinario della occupazione variabile
|
|
!PER ADESSO SOLO NSPIN=1
|
|
trhor_save=trhor
|
|
write(6,*) 'Plotting band :', printwfc
|
|
do is=1,nspin
|
|
istart=iupdwn(is)
|
|
nss=nupdwn(is)
|
|
call ddiag(nss,nss,lambda,dval(1),zaux(1,1,is),1)
|
|
do i=1,nss
|
|
e0(i+istart-1)=dval(i)
|
|
enddo
|
|
enddo
|
|
do is=1,nspin
|
|
nss=nupdwn(is)
|
|
istart=iupdwn(is)
|
|
do i=1,nss
|
|
do j=1,nss
|
|
zx(j,i,is)=zaux(i,j,is)!ATTENZIONE ALLO SPIN
|
|
end do
|
|
enddo
|
|
enddo
|
|
|
|
call rotate(zx,c0(:,:,1,1),bec,c0diag,becdiag)
|
|
do i=1,n
|
|
! if(i.ne.printwfc) call zero(2*ngw, c0diag(1,i))!ATTENZIONE modifiche temporanee
|
|
if(i.ne.92 .and. i.ne.93 .and. i.ne.94) c0diag(:,i) = 0.0d0
|
|
enddo
|
|
call calbec(1,nsp,eigr,c0diag,becdiag)
|
|
call rhoofr(nfi,c0diag,irb,eigrb,becdiag,rhovan,rhor,rhog,rhos,enl,ekin)
|
|
call write_rho_xsf(tau0,h,rhor)
|
|
trhor=trhor_save
|
|
endif
|
|
|
|
RETURN
|
|
END SUBROUTINE cp_print_rho
|
|
|
|
|
|
!=----------------------------------------------------------------------------=!
|
|
END MODULE print_out_module
|
|
!=----------------------------------------------------------------------------=!
|