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Commit 966eecb0 by Gregor Michalicek

### Speed up init/brzone2.f90 slightly

parent cf08e5fe
 ... ... @@ -44,7 +44,7 @@ SUBROUTINE brzone2(rcmt,nsym,idrot,mface,nbsz,nv48,& LOGICAL :: isIBZPlane(1000), isIBZCorner(5000) REAL, PARAMETER :: eps11 = 1.0e-11 REAL :: pi, maxRecDist, vecDist, recScale, scalarProduct REAL :: norm, maxPlaneDist, normalScalarProduct REAL :: norm, normalScalarProduct REAL :: denominator, vec1Fac, vec2Fac, edgeDist REAL :: testVec(3), sk(3), vecA(3), vecB(3), vecC(3) REAL :: dvec(3,1000), ddist(1000), corners(3,5000) ... ... @@ -85,6 +85,7 @@ SUBROUTINE brzone2(rcmt,nsym,idrot,mface,nbsz,nv48,& END DO END DO END DO maxRecDist = 1.01 * maxRecDist ! 1. Construct all possible boundary planes. Remove duplicate planes. ! 1.1. Construct boundary planes according to bisections of the lines ... ... @@ -112,7 +113,6 @@ SUBROUTINE brzone2(rcmt,nsym,idrot,mface,nbsz,nv48,& ! subroutine might not be enough for some strange unit cells. nPlanes = 0 maxPlaneDist = 0.0 DO n1 = -nbsz,nbsz krecip(1) = n1 DO n2 = -nbsz,nbsz ... ... @@ -141,7 +141,10 @@ SUBROUTINE brzone2(rcmt,nsym,idrot,mface,nbsz,nv48,& ! Deterime the distance for the intersection ddist(nPlanes) = 0.5*norm IF (ddist(nPlanes).GT.maxPlaneDist) maxPlaneDist = ddist(nPlanes) IF(ddist(nPlanes).GT.maxRecDist) THEN nPlanes = nPlanes - 1 CYCLE END IF ! Normalize distance vector. Note that this is now the ! normal to the intersecting plane. The intersecting plane ... ...
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