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Align (re-)calculation of celldm to latest commit

This commit is contained in:
Paolo Giannozzi 2019-01-11 18:03:29 +01:00
parent e2096312e4
commit 9c4216c087
2 changed files with 6 additions and 6 deletions
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8
Modules/latgen.f90
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@ -380,7 +380,8 @@ SUBROUTINE at2celldm (ibrav,alat,a1,a2,a3,celldm)
!-----------------------------------------------------------------------
!
! Returns celldm parameters computed from lattice vectors a1,a2,a3
! If Bravais lattice index ibrav=0, only celldm(1) is set to alat (it is multiplied by alat at the end).
! a1, a2, a3 are in "alat" units
! If Bravais lattice index ibrav=0, only celldm(1) is set to alat
! See latgen for definition of celldm and lattice vectors.
! a1, a2, a3, ibrav, alat are not modified
!
@ -389,13 +390,12 @@ SUBROUTINE at2celldm (ibrav,alat,a1,a2,a3,celldm)
INTEGER, INTENT(in) :: ibrav
REAL(DP), INTENT(in) :: alat, a1(3), a2(3), a3(3)
REAL(DP), INTENT(out) :: celldm(6)
INTEGER, EXTERNAL :: at2ibrav
!
celldm = 0.d0
!
SELECT CASE ( ibrav )
CASE (0)
celldm(1) = 1._dp !alat
celldm(1) = 1.0_dp
CASE (1)
celldm(1) = sqrt( dot_product (a1,a1) )
CASE (2)
@ -732,7 +732,7 @@ SUBROUTINE remake_cell(ibrav, alat, a1,a2,a3)
REAL(DP) :: celldm_internal(6), lat_internal, omega
! Better not to do the following, or it may cause problems with ibrav=0 from input
! ibrav = at2ibrav (a(:,1), a(:,2), a(:,3))
! INstead, let's print a warning and do nothing:
! Instead, let's print a warning and do nothing:
IF(ibrav==0)THEN
WRITE(stdout,'(a)') "WARNING! With ibrav=0, cell_dofree='ibrav' does not have any effect. "
RETURN

4
PW/src/pw_restart_new.f90
View File

@ -1198,6 +1198,8 @@ MODULE pw_restart_new
at(:,1) = atomic_structure%cell%a1
at(:,2) = atomic_structure%cell%a2
at(:,3) = atomic_structure%cell%a3
!! crystal axis are brought into "alat" units
at = at / alat
!
!! if ibrav is present, cell parameters were computed by subroutine
!! "latgen" using ibrav and celldm parameters: recalculate celldm
@ -1206,8 +1208,6 @@ MODULE pw_restart_new
!
tpiba = tpi/alat
tpiba2= tpiba**2
!! crystal axis are brought into "alat" units
at = at / alat
CALL volume (alat,at(:,1),at(:,2),at(:,3),omega)
CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )