Commit 2458751f authored by Lorenzo Paulatto's avatar Lorenzo Paulatto

Little fixes for gfortran compatibility

parent 32e0fc4c
...@@ -739,7 +739,7 @@ SUBROUTINE remake_cell(ibrav, alat, a1,a2,a3) ...@@ -739,7 +739,7 @@ SUBROUTINE remake_cell(ibrav, alat, a1,a2,a3)
REAL(DP) :: celldm_internal(6), lat_internal, omega REAL(DP) :: celldm_internal(6), lat_internal, omega
! ibrav = at2ibrav (a(:,1), a(:,2), a(:,3)) ! ibrav = at2ibrav (a(:,1), a(:,2), a(:,3))
CALL at2celldm (ibrav,alat,a1, a2, a3,celldm_internal) CALL at2celldm (ibrav,alat,a1, a2, a3,celldm_internal)
WRITE(stdout,'("ibrav = ",i)') ibrav WRITE(stdout,'("ibrav = ",i6)') ibrav
WRITE(stdout,'(" celldm(1) = ",f15.8)') celldm_internal(1) WRITE(stdout,'(" celldm(1) = ",f15.8)') celldm_internal(1)
IF( celldm_internal(2) /= 0._dp) WRITE(*,'(" celldm(2) = ",f15.8)') celldm_internal(2) IF( celldm_internal(2) /= 0._dp) WRITE(*,'(" celldm(2) = ",f15.8)') celldm_internal(2)
IF( celldm_internal(3) /= 0._dp) WRITE(*,'(" celldm(3) = ",f15.8)') celldm_internal(3) IF( celldm_internal(3) /= 0._dp) WRITE(*,'(" celldm(3) = ",f15.8)') celldm_internal(3)
......
...@@ -26,7 +26,7 @@ SUBROUTINE move_ions ( idone, ions_status ) ...@@ -26,7 +26,7 @@ SUBROUTINE move_ions ( idone, ions_status )
USE io_files, ONLY : tmp_dir USE io_files, ONLY : tmp_dir
USE kinds, ONLY : DP USE kinds, ONLY : DP
USE cell_base, ONLY : alat, at, bg, omega, cell_force, & USE cell_base, ONLY : alat, at, bg, omega, cell_force, &
fix_volume, fix_area fix_volume, fix_area, ibrav
USE cellmd, ONLY : omega_old, at_old, press, lmovecell, calc USE cellmd, ONLY : omega_old, at_old, press, lmovecell, calc
USE ions_base, ONLY : nat, ityp, zv, tau, if_pos USE ions_base, ONLY : nat, ityp, zv, tau, if_pos
USE symm_base, ONLY : checkallsym USE symm_base, ONLY : checkallsym
...@@ -123,9 +123,11 @@ SUBROUTINE move_ions ( idone, ions_status ) ...@@ -123,9 +123,11 @@ SUBROUTINE move_ions ( idone, ions_status )
! changes needed only if cell moves ! changes needed only if cell moves
if (fix_volume) call impose_deviatoric_strain(alat*at, h) if (fix_volume) call impose_deviatoric_strain(alat*at, h)
if (fix_area) call impose_deviatoric_strain_2d(alat*at, h) if (fix_area) call impose_deviatoric_strain_2d(alat*at, h)
at = h /alat at = h /alat
CALL remake_cell(ibrav, alat, at(1,1),at(1,2),at(1,3))
CALL recips( at(1,1),at(1,2),at(1,3), bg(1,1),bg(1,2),bg(1,3) ) CALL recips( at(1,1),at(1,2),at(1,3), bg(1,1),bg(1,2),bg(1,3) )
CALL volume( alat, at(1,1), at(1,2), at(1,3), omega ) CALL volume( alat, at(1,1), at(1,2), at(1,3), omega )
END IF END IF
! !
CALL cryst_to_cart( nat, pos, at, 1 ) CALL cryst_to_cart( nat, pos, at, 1 )
......
...@@ -28,7 +28,7 @@ PROGRAM ibrav2cell ...@@ -28,7 +28,7 @@ PROGRAM ibrav2cell
ibrav = at2ibrav (a(:,1), a(:,2), a(:,3)) ibrav = at2ibrav (a(:,1), a(:,2), a(:,3))
celldm = 0._dp celldm = 0._dp
CALL at2celldm (ibrav,alat,a(:,1), a(:,2), a(:,3),celldm) CALL at2celldm (ibrav,alat,a(:,1), a(:,2), a(:,3),celldm)
WRITE(*,'("ibrav = ",i)') ibrav WRITE(*,'("ibrav = ",i6)') ibrav
WRITE(*,'(" celldm(1) = ",f15.8)') celldm(1) WRITE(*,'(" celldm(1) = ",f15.8)') celldm(1)
IF( celldm(2) /= 0._dp) WRITE(*,'(" celldm(2) = ",f15.8)') celldm(2) IF( celldm(2) /= 0._dp) WRITE(*,'(" celldm(2) = ",f15.8)') celldm(2)
IF( celldm(3) /= 0._dp) WRITE(*,'(" celldm(3) = ",f15.8)') celldm(3) IF( celldm(3) /= 0._dp) WRITE(*,'(" celldm(3) = ",f15.8)') celldm(3)
......
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