mirror of https://gitlab.com/QEF/q-e.git
405 lines
13 KiB
Fortran
405 lines
13 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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#include "f_defs.h"
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!
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!=----------------------------------------------------------------------------=!
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MODULE from_scratch_module
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!=----------------------------------------------------------------------------=!
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!
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IMPLICIT NONE
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SAVE
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!
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PRIVATE
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!
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PUBLIC :: from_scratch
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!
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!
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CONTAINS
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!
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!--------------------------------------------------------------------------
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SUBROUTINE from_scratch( sfac, eigr, ei1, ei2, ei3, bec, becdr, &
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taub, irb, eigrb, b1, b2, b3, nfi, &
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rhog, rhor, rhos, rhoc, lambda, lambdam, lambdap, ema0bg, &
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dbec, bephi, becp, atoms, edft, ht, vpot )
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!--------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : tranp, trane, iprsta, tpre, tcarpar, &
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tzeroc, tzerop, tzeroe, tfor, thdyn, &
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lwf, tprnfor, tortho, amprp, ampre, &
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tsde, ortho_eps, ortho_max, program_name, &
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force_pairing, use_task_groups
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USE ions_positions, ONLY : taus, tau0, tausm, vels, fion, fionm
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USE ions_base, ONLY : na, nsp, randpos, zv, ions_vel, pmass
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USE ions_base, ONLY : taui, cdmi, nat, iforce
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USE ions_nose, ONLY : xnhp0, xnhpm, vnhp
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USE cell_base, ONLY : ainv, h, s_to_r, ibrav, omega, press, &
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hold, r_to_s, deth, wmass, iforceh, &
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cell_force, boxdimensions, velh, a1, &
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a2, a3
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USE cell_nose, ONLY : xnhh0, xnhhm, vnhh
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USE electrons_nose, ONLY : xnhe0, xnhem, vnhe
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use electrons_base, ONLY : nbsp, f, nspin, nupdwn, iupdwn
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USE electrons_module, ONLY : occn_info
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USE energies, ONLY : entropy, eself, enl, ekin, enthal, etot, ekincm
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USE energies, ONLY : dft_energy_type, debug_energies
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USE dener, ONLY : denl, denl6, dekin6, detot
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USE uspp, ONLY : vkb, becsum, deeq, nkb, okvan
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USE io_global, ONLY : stdout, ionode
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USE core, ONLY : nlcc_any
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USE gvecw, ONLY : ngw
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USE gvecs, ONLY : ngs
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USE gvecp, ONLY : ngm
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USE reciprocal_vectors, ONLY : gstart, mill_l, gx
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USE cvan, ONLY : nvb
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USE cp_electronic_mass, ONLY : emass
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USE efield_module, ONLY : tefield, efield_berry_setup, berry_energy, &
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tefield2, efield_berry_setup2, berry_energy2
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USE cg_module, ONLY : tcg
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USE ensemble_dft, ONLY : tens, compute_entropy
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USE cp_interfaces, ONLY : runcp_uspp, runcp_uspp_force_pairing, &
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strucf, phfacs, nlfh
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USE cp_interfaces, ONLY : rhoofr, ortho, nlrh, wave_rand_init, elec_fakekine
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USE cp_interfaces, ONLY : vofrhos, compute_stress
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USE cp_interfaces, ONLY : printout, print_lambda
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USE printout_base, ONLY : printout_pos
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USE orthogonalize_base, ONLY : updatc, calphi
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USE atoms_type_module, ONLY : atoms_type
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USE wave_base, ONLY : wave_steepest
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USE wavefunctions_module, ONLY : c0, cm, phi => cp
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USE grid_dimensions, ONLY : nr1, nr2, nr3
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USE time_step, ONLY : delt
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USE cp_main_variables, ONLY : setval_lambda, descla
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USE mp_global, ONLY : np_ortho, me_ortho, ortho_comm
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USE small_box, ONLY : ainvb
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!
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IMPLICIT NONE
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!
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COMPLEX(DP) :: eigr(:,:), ei1(:,:), ei2(:,:), ei3(:,:)
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COMPLEX(DP) :: eigrb(:,:)
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REAL(DP) :: bec(:,:), becdr(:,:,:)
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REAL(DP) :: taub(:,:)
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REAL(DP) :: b1(:), b2(:), b3(:)
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INTEGER :: irb(:,:)
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INTEGER :: nfi
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COMPLEX(DP) :: sfac(:,:)
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COMPLEX(DP) :: rhog(:,:)
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REAL(DP) :: rhor(:,:), rhos(:,:), rhoc(:)
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REAL(DP) :: lambda(:,:,:), lambdam(:,:,:), lambdap(:,:,:)
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REAL(DP) :: ema0bg(:)
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REAL(DP) :: dbec(:,:,:,:)
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REAL(DP) :: bephi(:,:), becp(:,:)
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TYPE(atoms_type) , INTENT(OUT) :: atoms
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TYPE(dft_energy_type) , INTENT(OUT) :: edft
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TYPE(boxdimensions) , INTENT(INOUT) :: ht
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REAL(DP), INTENT(OUT) :: vpot(:,:)
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!
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REAL(DP), ALLOCATABLE :: emadt2(:), emaver(:)
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COMPLEX(DP), ALLOCATABLE :: c2(:), c3(:)
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REAL(DP) :: verl1, verl2
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REAL(DP) :: bigr, dum
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INTEGER :: i, j, iter, iss, ierr, nspin_wfc
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LOGICAL :: tlast = .FALSE.
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REAL(DP) :: gam(1,1,1)
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REAL(DP) :: fcell(3,3), ccc, enb, enbi, fccc
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LOGICAL :: ttforce
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LOGICAL :: tstress
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LOGICAL, PARAMETER :: ttprint = .TRUE.
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REAL(DP) :: ei_unp
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REAL(DP) :: dt2bye
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INTEGER :: n_spin_start
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LOGICAL :: tfirst = .TRUE.
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REAL(DP) :: stress(3,3)
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!
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ttforce = tfor .or. tprnfor
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tstress = thdyn .or. tpre
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!
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stress = 0.0d0
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!
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IF( tsde ) THEN
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fccc = 1.0d0
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ELSE
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fccc = 0.5d0
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END IF
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!
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dt2bye = delt * delt / emass
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!
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IF( ANY( tranp( 1:nsp ) ) ) THEN
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!
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CALL invmat( 3, h, ainv, deth )
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!
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CALL randpos( taus, na, nsp, tranp, amprp, ainv, iforce )
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!
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CALL s_to_r( taus, tau0, na, nsp, h )
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!
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atoms%taus(:,1:nat) = taus(:,1:nat)
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atoms%taur(:,1:nat) = tau0(:,1:nat)
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!
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END IF
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!
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CALL phfacs( ei1, ei2, ei3, eigr, mill_l, atoms%taus, nr1, nr2, nr3, atoms%nat )
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!
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CALL strucf( sfac, ei1, ei2, ei3, mill_l, ngs )
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!
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IF ( okvan ) THEN
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CALL initbox ( tau0, taub, irb, ainv, a1, a2, a3 )
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CALL phbox( taub, eigrb, ainvb )
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END IF
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!
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! wfc initialization with random numbers
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!
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CALL wave_rand_init( cm, nbsp, 1 )
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!
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IF ( ionode ) &
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WRITE( stdout, fmt = '(//,3X, "Wave Initialization: random initial wave-functions" )' )
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!
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! ... prefor calculates vkb (used by gram)
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!
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CALL prefor( eigr, vkb )
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!
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nspin_wfc = nspin
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IF( force_pairing ) nspin_wfc = 1
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DO iss = 1, nspin_wfc
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!
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CALL gram( vkb, bec, nkb, cm(1,iupdwn(iss)), ngw, nupdwn(iss) )
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!
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!DO i = iupdwn(iss), nupdwn( iss )
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! DO j = iupdwn(iss), nupdwn( iss )
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! CALL dotcsv( dum, eigr, cm(1,i), cm(1,j), ngw )
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! WRITE(stdout,*) i, j, dum
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! END DO
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!END DO
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!
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END DO
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IF( force_pairing ) cm(:,iupdwn(2):iupdwn(2)+nupdwn(2)-1) = cm(:,1:nupdwn(2))
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!
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if( iprsta >= 3 ) CALL dotcsc( eigr, cm, ngw, nbsp )
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!
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! ... initialize bands
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!
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CALL occn_info( f )
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!
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atoms%for = 0.D0
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atoms%vels = 0.D0
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!
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! ... compute local form factors
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!
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hold = h
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velh = 0.0d0
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fion = 0.0d0
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tausm = taus
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CALL formf( tfirst, eself )
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!
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edft%eself = eself
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IF( tefield ) THEN
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CALL efield_berry_setup( eigr, tau0 )
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END IF
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IF( tefield2 ) THEN
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CALL efield_berry_setup2( eigr, tau0 )
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END IF
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!
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!
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IF( program_name == 'CP90' ) THEN
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IF( .NOT. tcg ) THEN
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CALL calbec ( 1, nsp, eigr, cm, bec )
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if (tpre) CALL caldbec( ngw, nkb, nbsp, 1, nsp, eigr, cm, dbec, .true. )
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!
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CALL rhoofr ( nfi, cm(:,:), irb, eigrb, bec, becsum, rhor, rhog, rhos, enl, denl, ekin, dekin6 )
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!
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! put core charge (if present) in rhoc(r)
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!
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if ( nlcc_any ) CALL set_cc( irb, eigrb, rhoc )
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IF( tens ) THEN
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CALL compute_entropy( entropy, f(1), nspin )
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entropy = entropy * nbsp
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END IF
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!
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vpot = rhor
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!
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CALL vofrho( nfi, vpot, rhog, rhos, rhoc, tfirst, tlast, &
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& ei1, ei2, ei3, irb, eigrb, sfac, tau0, fion )
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IF( tefield ) THEN
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CALL berry_energy( enb, enbi, bec, cm(:,:), fion )
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etot = etot + enb + enbi
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END IF
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IF( tefield2 ) THEN
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CALL berry_energy2( enb, enbi, bec, cm(:,:), fion )
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etot = etot + enb + enbi
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END IF
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CALL compute_stress( stress, detot, h, omega )
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if(iprsta.gt.2) &
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CALL printout_pos( stdout, fion, nat, head = ' fion ' )
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CALL newd( vpot, irb, eigrb, becsum, fion )
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!
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IF( force_pairing ) THEN
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!
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CALL runcp_uspp_force_pairing( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec, cm, &
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& c0, ei_unp, fromscra = .TRUE. )
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!
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CALL setval_lambda( lambda(:,:,2), nupdwn(1), nupdwn(1), 0.d0, descla(:,1) )
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!
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ELSE
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!
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CALL runcp_uspp( nfi, fccc, ccc, ema0bg, dt2bye, rhos, bec, cm, c0, fromscra = .TRUE. )
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!
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ENDIF
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!
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! nlfq needs deeq bec
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!
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if( tfor .or. tprnfor ) CALL nlfq( cm, eigr, bec, becdr, fion )
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!
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! calphi calculates phi
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! the electron mass rises with g**2
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!
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CALL calphi( cm, ngw, bec, nkb, vkb, phi, nbsp, ema0bg )
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!
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IF( force_pairing ) &
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& phi( :, iupdwn(2):(iupdwn(2)+nupdwn(2)-1) ) = phi( :, 1:nupdwn(2))
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if( tortho ) then
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CALL ortho( eigr, c0, phi, ngw, lambda, descla, &
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bigr, iter, ccc, bephi, becp, nbsp, nspin, nupdwn, iupdwn )
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else
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CALL gram( vkb, bec, nkb, c0, ngw, nbsp )
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endif
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!
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!
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if ( tfor .or. tprnfor ) CALL nlfl( bec, becdr, lambda, fion )
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if ( iprsta >= 3 ) CALL print_lambda( lambda, nbsp, 9, ccc )
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if ( tpre ) CALL nlfh( stress, bec, dbec, lambda )
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!
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IF ( tortho ) THEN
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DO iss = 1, nspin_wfc
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CALL updatc( ccc, nbsp, lambda(:,:,iss), SIZE(lambda,1), phi, SIZE(phi,1), &
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bephi, SIZE(bephi,1), becp, bec, c0, nupdwn(iss), iupdwn(iss), &
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descla(:,iss) )
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END DO
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END IF
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!
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IF( force_pairing ) THEN
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!
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c0 ( :, iupdwn(2):(iupdwn(2)+nupdwn(2)-1) ) = c0( :, 1:nupdwn(2))
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phi( :, iupdwn(2):(iupdwn(2)+nupdwn(2)-1) ) = phi( :, 1:nupdwn(2))
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lambda(:,:,2) = lambda(:,:,1)
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!
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ENDIF
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!
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CALL calbec ( nvb+1, nsp, eigr, c0, bec )
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if ( tpre ) CALL caldbec( ngw, nkb, nbsp, 1, nsp, eigr, cm, dbec, .true. )
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if ( iprsta >= 3 ) CALL dotcsc( eigr, c0, ngw, nbsp )
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!
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xnhp0 = 0.0d0
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xnhpm = 0.0d0
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vnhp = 0.0d0
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fionm = 0.0d0
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!
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CALL ions_vel( vels, taus, tausm, na, nsp, delt )
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!
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xnhh0(:,:) = 0.0d0
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xnhhm(:,:) = 0.0d0
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vnhh (:,:) = 0.0d0
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velh (:,:) = ( h(:,:) - hold(:,:) ) / delt
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!
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CALL elec_fakekine( ekincm, ema0bg, emass, c0, cm, ngw, nbsp, 1, delt )
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xnhe0 = 0.0d0
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xnhem = 0.0d0
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vnhe = 0.0d0
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lambdam = lambda
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!
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ELSE
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!
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c0 = cm
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!
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END IF
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ELSE
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CALL nlrh( cm, ttforce, tstress, atoms%for, bec, becdr, eigr, edft%enl, denl6 )
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!
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CALL rhoofr( 0, tstress, cm, f, rhor, ht%deth, edft%ekin, dekin6 )
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!
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CALL vofrhos( ttprint, ttforce, tstress, rhor, atoms, &
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vpot, bec, cm, f, eigr, ei1, ei2, ei3, sfac, ht, edft )
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!
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IF( iprsta > 1 ) CALL debug_energies( edft )
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!
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IF ( tcarpar ) THEN
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!
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IF ( .NOT. force_pairing ) THEN
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!
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CALL runcp_uspp( nfi, fccc, ccc, ema0bg, dt2bye, vpot, bec, cm, c0, fromscra = .TRUE. )
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!
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ELSE
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!
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c0 = cm
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!
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END IF
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!
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IF ( tortho .AND. ( .NOT. force_pairing ) ) THEN
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!
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ccc = fccc * dt2bye
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!
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CALL ortho( cm, c0, lambda, descla, ccc, nupdwn, iupdwn, nspin )
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!
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ELSE
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!
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DO iss = 1, nspin_wfc
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!
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CALL gram( vkb, bec, nkb, c0(1,iupdwn(iss)), SIZE(c0,1), nupdwn( iss ) )
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!
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END DO
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!
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IF( force_pairing ) c0(1,iupdwn(2):iupdwn(2)+nupdwn(2)-1) = c0(1,1:nupdwn(2))
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!
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END IF
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!
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ELSE
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!
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c0 = cm
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!
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END IF
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!
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END IF
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IF( iprsta > 1 ) THEN
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!
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! Printout values at step 0, useful for debugging
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!
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CALL printout( nfi, atoms, 0.0d0, 0.0d0, ttprint, ht, edft )
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!
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END IF
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!
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RETURN
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!
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END SUBROUTINE from_scratch
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!
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!=----------------------------------------------------------------------------=!
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END MODULE from_scratch_module
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!=----------------------------------------------------------------------------=!
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