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More minor cleanup 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7462 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-01-31 16:59:53 +00:00
parent 55d3fec3d7
commit 022d2e6a93
1 changed files with 14 additions and 29 deletions
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43
Modules/cell_base.f90
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@ -47,10 +47,10 @@
REAL(DP) :: tpiba2 = 0.0_DP ! = ( 2 PI / alat ) ** 2
! direct and reciprocal lattice primitive vectors
! at(:,i) are the lattice vectors of the simulation cell,
! at(:,i) are the lattice vectors of the simulation cell, a_i,
! in alat units: a_i(:) = at(:,i)/alat
! bg(:,i) are the reciprocal lattice vectors,
! in tpibai=2pi/alat units: = b_i(:) = bg(:,i)/tpiba
! bg(:,i) are the reciprocal lattice vectors, b_i,
! in tpiba=2pi/alat units: b_i(:) = bg(:,i)/tpiba
REAL(DP) :: at(3,3) = RESHAPE( (/ 0.0_DP /), (/ 3, 3 /), (/ 0.0_DP /) )
REAL(DP) :: bg(3,3) = RESHAPE( (/ 0.0_DP /), (/ 3, 3 /), (/ 0.0_DP /) )
! The following relations should always be kept valid:
@ -651,17 +651,12 @@ END FUNCTION saw
IMPLICIT NONE
REAL(DP), INTENT(IN) :: ht (3,3)
REAL(DP) :: b1(3), b2(3), b3(3)
INTEGER :: j
alat = sqrt( ht(1,1)*ht(1,1) + ht(1,2)*ht(1,2) + ht(1,3)*ht(1,3) )
tpiba = 2.0_DP * pi / alat
tpiba2 = tpiba * tpiba
!
! The matrix "ht" in FPMD correspond to the transpose of matrix "at" in PW
!
at = TRANSPOSE( ht )
!
IF( iprsta > 3 ) THEN
WRITE( stdout, 210 )
WRITE( stdout, 220 ) ( ht( 1, j ), j = 1, 3 )
@ -671,36 +666,26 @@ END FUNCTION saw
210 format(3X,'Simulation cell parameters with the new cell:')
220 format(3X,3F14.8)
! matrix "ht" used in CP is the transpose of matrix "at"
! times the lattice parameter "alat"; matrix "ainv" is "bg" divided alat
!
!a1 = at( :, 1 )
!a2 = at( :, 2 )
!a3 = at( :, 3 )
CALL recips( at(1,1), at(1,2), at(1,3), b1, b2, b3 )
at( :, : ) = at( :, : ) / alat
at = TRANSPOSE( ht ) / alat
!
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), deth )
omega = deth
ainv( 1, : ) = b1( : )
ainv( 2, : ) = b2( : )
ainv( 3, : ) = b3( : )
bg( :, 1 ) = b1( : ) * alat
bg( :, 2 ) = b2( : ) * alat
bg( :, 3 ) = b3( : ) * alat
! ... The matrix "htm1" in FPMD correspond to the matrix "bg" in PW
!
ainv(:,:) = bg(:,:)/alat
!
IF( iprsta > 3 ) THEN
WRITE( stdout, 305 ) alat
WRITE( stdout, 310 ) at(:,1)*alat
WRITE( stdout, 320 ) at(:,2)*alat
WRITE( stdout, 330 ) at(:,3)*alat
WRITE( stdout, * )
WRITE( stdout, 350 ) b1
WRITE( stdout, 360 ) b2
WRITE( stdout, 370 ) b3
WRITE( stdout, 350 ) bg(:,1)/alat
WRITE( stdout, 360 ) bg(:,2)/alat
WRITE( stdout, 370 ) bg(:,3)/alat
WRITE( stdout, 340 ) omega
END IF