Changeset 2d0bba

Timestamp:

Aug 29, 2012, 1:15:56 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

89ced8

Parents:

499cea

Message:

FIX: Charge density was sampled off by one sampling width.

• this was because we first add delta and then sample.

File:

• src/bin/mpqc/mpqc.cc (modified) (1 diff)

src/bin/mpqc/mpqc.cc

@@ -1708 +1708 @@
        const double element_volume_conversion =
            1./AtomicLengthToAngstroem/AtomicLengthToAngstroem/AtomicLengthToAngstroem;
-       for (size_t x=0; x< gridpoints; ++x) {
-         r.x() += delta;
+       for (size_t x=0; x< gridpoints; ++x, r.x() += delta) {
          std::cout << "Sampling now for x=" << r.x() << std::endl;
-         for (size_t y=0; y< gridpoints; ++y) {
-           r.y() += delta;
-           for (size_t z=0; z< gridpoints; ++z) {
-             r.z() += delta;
+         for (size_t y=0; y< gridpoints; ++y, r.y() += delta) {
+           for (size_t z=0; z< gridpoints; ++z, r.z() += delta) {
              if (((r.x() < bmin.x()-boundary) || (r.x() > bmax.x()+boundary))
                || ((r.y() < bmin.y()-boundary) || (r.y() > bmax.y()+boundary))