Changeset 89ced8

Timestamp:

Aug 29, 2012, 1:16:51 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

59076a

Parents:

2d0bba

Message:

FIX: sampling grid's size and particle positions are now always in atomic units.

• we made a similar change in MoleCuilder as we need to set up Poisson problem in atomic units.

File:

• src/bin/mpqc/mpqc.cc (modified) (2 diffs)

src/bin/mpqc/mpqc.cc

@@ -1645 +1645 @@
      }
      {
-       // fill positions and charges (converting from bohr radii to angstroem)
-       const double AtomicLengthToAngstroem = 0.52917721;
+       // fill positions and charges (NO LONGER converting from bohr radii to angstroem)
+       const double AtomicLengthToAngstroem = 1.;//0.52917721;
        data.positions.reserve(wfn->molecule()->natom());
        data.charges.reserve(wfn->molecule()->natom());
@@ -1683 +1683 @@
 
        // for the moment we always generate a grid of full size
-       // (converting grid dimensions from angstroem to bohr radii)
-       const double AtomicLengthToAngstroem = 0.52917721;
+       // (NO LONGER converting grid dimensions from angstroem to bohr radii)
+       const double AtomicLengthToAngstroem = 1.;//0.52917721;
        SCVector3 min;
        SCVector3 max;