Changeset 8b3553

Timestamp:

Feb 15, 2013, 4:48:27 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

7d8854

Parents:

3ad723

git-author:

Frederik Heber <heber@…> (02/15/13 16:46:21)

git-committer:

Frederik Heber <heber@…> (02/15/13 16:48:27)

Message:

MPQC now solely relies on computations of SamplingGrid.

• we only set the window but take all grid-related stuff from the given functions of SamplingGrid.

File:

• src/bin/mpqc/mpqc.cc (modified) (3 diffs)

src/bin/mpqc/mpqc.cc

@@ -1685 +1685 @@
        SCVector3 max;
        SCVector3 delta;
-       SCVector3 samplepoints;
-       SCVector3 length;
-       SCVector3 total;
+       size_t samplepoints[3];
        // due to periodic boundary conditions, we don't need gridpoints-1 here
        // TODO: in case of open boundary conditions, we need data on the right
@@ -1693 +1691 @@
        const int gridpoints = data.sampled_grid.getGridPointsPerAxis();
        for (size_t i=0;i<3;++i) {
-         min(i) = bmin(i)/AtomicLengthToAngstroem;
-         max(i) = bmax(i)/AtomicLengthToAngstroem;
-         length(i) = bmax(i) - bmin(i);
-         total(i) = data.sampled_grid.end[i] - data.sampled_grid.begin[i];
-         delta(i) = total(i)/AtomicLengthToAngstroem/(double)gridpoints;
-         samplepoints(i) = floor(gridpoints*(length(i)/total(i))/AtomicLengthToAngstroem)+1;
+         min(i) = data.sampled_grid.begin_window[i]/AtomicLengthToAngstroem;
+         max(i) = data.sampled_grid.end_window[i]/AtomicLengthToAngstroem;
+         delta(i) = data.sampled_grid.getDeltaPerAxis(i)/AtomicLengthToAngstroem;
+         samplepoints[i] = data.sampled_grid.getWindowGridPointsPerAxis(i);
        }
        std::cout << "Grid starts at " << min
            << " and ends at " << max
            << " with a delta of " << delta
-           << " to get " << samplepoints << " samplepoints."
+           << " to get " << samplepoints[0] << "," << samplepoints[1] << "," << samplepoints[2] << "," << " samplepoints."
            << std::endl;
-       assert( data.sampled_grid.sampled_grid.size() == samplepoints(0)*samplepoints(1)*samplepoints(2));
+       assert( data.sampled_grid.sampled_grid.size() == samplepoints[0]*samplepoints[1]*samplepoints[2]);
 
        // 3. sample the atomic density
@@ -1712 +1708 @@
        SCVector3 r = min;
        std::vector<double>::iterator griditer = data.sampled_grid.sampled_grid.begin();
-       for (size_t x = 0; x < samplepoints(0); ++x, r.x() += delta(0)) {
+       for (size_t x = 0; x < samplepoints[0]; ++x, r.x() += delta(0)) {
          std::cout << "Sampling now for x=" << r.x() << std::endl;
-         for (size_t y = 0; y < samplepoints(1); ++y, r.y() += delta(1)) {
-           for (size_t z = 0; z < samplepoints(2); ++z, r.z() += delta(2)) {
+         for (size_t y = 0; y < samplepoints[1]; ++y, r.y() += delta(1)) {
+           for (size_t z = 0; z < samplepoints[2]; ++z, r.z() += delta(2)) {
              const double dens_at_r = scf->density(r) * element_volume_conversion;
 //             if (fabs(dens_at_r) > 1e-4)