Commit bf803829 authored by Gregor Michalicek's avatar Gregor Michalicek

Reverted last commit on global/chkmt.f90 and corrected the related bug.

The bug actually appeared because the Bravais matrix was not read in
correctly. The scaling was applied in a wrong way.

The bug affected the size of the MT radii. Therefore I first assumed
that it was related to global/chkmt.f90. It was not. In fact, I wrote
super code in global/chkmt.f90. :)
parent 553f1cb4
......@@ -125,7 +125,7 @@
taualAux(1,i) = atoms%taual(1,i) - FLOOR(atoms%taual(1,i))
taualAux(2,i) = atoms%taual(2,i) - FLOOR(atoms%taual(2,i))
taualAux(3,i) = atoms%taual(3,i) - FLOOR(atoms%taual(3,i))
posAux(:,i) = MATMUL(TRANSPOSE(amatAux),taualAux(:,i))
posAux(:,i) = MATMUL(amatAux,taualAux(:,i))
END DO
! 2. Get minimal and maximal coordinates for auxiliary unit cell
......
......@@ -47,21 +47,21 @@
! matrices of lattice vectors in full Cartesian units
DO i=1,3
amat(i,1) = aa*scale(i)*a1(i)
amat(i,2) = aa*scale(i)*a2(i)
amat(i,3) = aa*scale(i)*a3(i)
amat(i,1) = aa*scale(1)*a1(i)
amat(i,2) = aa*scale(2)*a2(i)
amat(i,3) = aa*scale(3)*a3(i)
ENDDO
DO i=1,3
bmat(1,i) = (pi_const/(aa*scale(i))) * b1(i)
bmat(2,i) = (pi_const/(aa*scale(i))) * b2(i)
bmat(3,i) = (pi_const/(aa*scale(i))) * b3(i)
bmat(1,i) = (pi_const/(aa*scale(1))) * b1(i)
bmat(2,i) = (pi_const/(aa*scale(2))) * b2(i)
bmat(3,i) = (pi_const/(aa*scale(3))) * b3(i)
ENDDO
DO i=1,3
amatinv(1,i) = (1.0/(aa*scale(i))) * b1(i)
amatinv(2,i) = (1.0/(aa*scale(i))) * b2(i)
amatinv(3,i) = (1.0/(aa*scale(i))) * b3(i)
amatinv(1,i) = (1.0/(aa*scale(1))) * b1(i)
amatinv(2,i) = (1.0/(aa*scale(2))) * b2(i)
amatinv(3,i) = (1.0/(aa*scale(3))) * b3(i)
ENDDO
!---> check that amat and amatinv consistent
......
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