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ion_velocities = 'random' was not working in cp.x when starting from scratch, but only when doing a restart.

This commit is contained in:
Riccardo Bertossa 2020-01-21 12:58:32 +00:00 committed by giannozz
parent e158736a67
commit 0a9c825f10
2 changed files with 18 additions and 8 deletions
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4
CPV/src/cplib.f90
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@ -374,8 +374,8 @@
//' compatible with random velocity initialization',1)
ELSE IF(tcp) THEN
WRITE( stdout,555) tempw,tolp
ELSE IF(tcap) THEN
WRITE( stdout,560) tempw,tolp
!ELSE IF(tcap) THEN !tcap is random velocity initialization!
! WRITE( stdout,560) tempw,tolp
ELSE IF(tnosep) THEN
WRITE( stdout,595)
ELSE

22
CPV/src/fromscra.f90
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@ -12,11 +12,13 @@ SUBROUTINE from_scratch( )
USE control_flags, ONLY : tranp, trane, iverbosity, tpre, tv0rd, &
tfor, thdyn, &
lwf, tprnfor, tortho, amprp, ampre, &
tsde, force_pairing
USE ions_positions, ONLY : taus, tau0, tausm, vels, velsm, fion, fionm
USE ions_base, ONLY : na, nsp, randpos, zv, ions_vel, vel, ityp
tsde, force_pairing, tcap
USE ions_positions, ONLY : taus, tau0, tausm, vels, velsm, fion, fionm, &
taum
USE ions_base, ONLY : na, nsp, randpos, zv, ions_vel, vel, ityp, &
amass, randvel
USE ions_base, ONLY : cdmi, nat, iforce
USE ions_nose, ONLY : xnhp0, xnhpm, vnhp
USE ions_nose, ONLY : xnhp0, xnhpm, vnhp, tempw
USE cell_base, ONLY : ainv, h, s_to_r, ibrav, omega, press, &
hold, r_to_s, deth, wmass, iforceh, &
cell_force, velh, at, alat
@ -147,7 +149,7 @@ SUBROUTINE from_scratch( )
velh = 0.0d0
fion = 0.0d0
!
IF ( tv0rd .AND. tfor ) THEN
IF ( tv0rd .AND. tfor .AND. .NOT. tcap ) THEN
!
! ... vel_srt=starting velocities, read from input, are brough to
! ... scaled axis and copied into array vels. Since velocites are
@ -155,9 +157,16 @@ SUBROUTINE from_scratch( )
! ... to tausm=tau(t)-v*delta t so that the Verlet algorithm will
! ... start with the correct velocity
!
CALL r_to_s( vel, vels, nat, ainv )
tausm(:,:) = taus(:,:) - vels(:,:)*delt
velsm(:,:) = vels(:,:)
ELSE IF (tcap .AND. tfor ) THEN
WRITE( stdout, '(" Randomizing ions velocities according to tempw (INPUT VELOCITIES DISCARDED) ")')
CALL randvel( tempw, tau0 , taum, nat, ityp, iforce, amass, delt )
CALL r_to_s( taum, tausm, nat, ainv )
vels(:,:) = (taus(:,:)-tausm(:,:))/delt
velsm(:,:) = vels(:,:)
ELSE
vels = 0.D0
tausm = taus
@ -285,7 +294,8 @@ SUBROUTINE from_scratch( )
xnhpm = 0.0d0
vnhp = 0.0d0
fionm = 0.0d0
!
! Is this call useless and wrong?
CALL ions_vel( vels, taus, tausm, delt )
!
xnhh0(:,:) = 0.0d0