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quantum-espresso
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Starting from velocities read from input is implemented. To be tested. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10733 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2014-02-06 15:48:18 +00:00
parent c7ce79836b
commit 454417b456
2 changed files with 22 additions and 7 deletions
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5
CPV/Doc/INPUT_CP.def
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@ -1067,8 +1067,9 @@ input_description -distribution {Quantum Espresso} -package CP -program cp.x {
as in tolp = 'old_time_step_value' in au
'random' : start the simulation with random atomic velocities
'from_input' : restart the simulation with atomic velocities read
from standard input
( see the card 'ATOMIC_VELOCITIES' )
from standard input - see card 'ATOMIC_VELOCITIES'
BEWARE: works only if restart_mode='from_scratch',
tested only with electrons_dynamics='cg'
'zero' : restart the simulation with atomic velocities set
to zero
}

24
CPV/src/fromscra.f90
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@ -9,13 +9,13 @@
SUBROUTINE from_scratch( )
!
USE kinds, ONLY : DP
USE control_flags, ONLY : tranp, trane, iverbosity, tpre, tcarpar, &
USE control_flags, ONLY : tranp, trane, iverbosity, tpre, tv0rd, &
tzeroc, tzerop, tzeroe, tfor, thdyn, &
lwf, tprnfor, tortho, amprp, ampre, &
tsde, ortho_eps, ortho_max, &
force_pairing
USE ions_positions, ONLY : taus, tau0, tausm, vels, fion, fionm
USE ions_base, ONLY : na, nsp, randpos, zv, ions_vel
USE ions_positions, ONLY : taus, tau0, tausm, vels, velsm, fion, fionm
USE ions_base, ONLY : na, nsp, randpos, zv, ions_vel, vel_srt
USE ions_base, ONLY : cdmi, nat, iforce
USE ions_nose, ONLY : xnhp0, xnhpm, vnhp
USE cell_base, ONLY : ainv, h, s_to_r, ibrav, omega, press, &
@ -140,11 +140,25 @@ SUBROUTINE from_scratch( )
!
CALL occn_info( f )
!
vels = 0.D0
hold = h
velh = 0.0d0
fion = 0.0d0
tausm = taus
!
IF ( tv0rd .AND. tfor ) THEN
!
! ... vel_srt=starting velocities, read from input, are brough to
! ... scaled axis and copied into array vels. Since velocites are
! ... not actually used by the Verlet algorithm, we set tau(t-dt)
! ... to tausm=tau(t)-v*delta t so that the Verlet algorithm will
! ... start with the correct velocity
!
CALL r_to_s( vel_srt, vels, na, nsp, ainv )
tausm(:,:) = taus(:,:) - vels(:,:)*delt
velsm(:,:) = vels(:,:)
ELSE
vels = 0.D0
tausm = taus
END IF
!
! ... compute local form factors
!