scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Obsolete and misleading comment removed

This commit is contained in:
Paolo Giannozzi 2018-07-17 15:07:49 +02:00
parent b2570db90f
commit 19347413c5
1 changed files with 3 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
PHonon/PH/matdyn.f90
View File

@ -165,7 +165,8 @@ PROGRAM matdyn
LOGICAL :: dos, has_zstar, q_in_cryst_coord, eigen_similarity
COMPLEX(DP), ALLOCATABLE :: dyn(:,:,:,:), dyn_blk(:,:,:,:), frc_ifc(:,:,:,:)
COMPLEX(DP), ALLOCATABLE :: z(:,:)
REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:), dynq(:,:,:), DOSofE(:)
REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:), &
dynq(:,:,:), DOSofE(:)
INTEGER, ALLOCATABLE:: ityp(:), itau_blk(:)
REAL(DP) :: omega,alat, &! cell parameters and volume
at_blk(3,3), bg_blk(3,3), &! original cell
@ -533,7 +534,7 @@ PROGRAM matdyn
ALLOCATE ( dyn(3,3,nat,nat), dyn_blk(3,3,nat_blk,nat_blk) )
ALLOCATE ( z(3*nat,3*nat), w2(3*nat,nq), f_of_q(3,3,nat,nat), &
& dynq(3*nat,nq,nat), DosofE(nat) )
dynq(3*nat,nq,nat), DOSofE(nat) )
ALLOCATE ( tmp_w2(3*nat), abs_similarity(3*nat,3*nat), mask(3*nat) )
if(la2F.and.ionode) open(unit=300,file='dyna2F',status='unknown')
@ -753,11 +754,6 @@ PROGRAM matdyn
END DO
END DO
!
! The factor 0.5 corrects for the factor 2 in dos_t,
! that accounts for the spin in the electron DOS.
!
!WRITE (2, '(F15.10,F15.2,F15.6,F20.5)') &
! E, E*RY_TO_CMM1, E*RY_TO_THZ, 0.5d0*DOSofE(1)
IF (ionode) WRITE (2, '(ES12.4,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat)
END DO
IF (ionode) CLOSE(unit=2)