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Fix distance-table engines for PPN (slab). 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5704 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim 2013-02-13 17:30:17 +00:00
parent 9edd353331
commit 367fd8b4ed
4 changed files with 85 additions and 22 deletions
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12
src/Lattice/CrystalLattice.h
View File

@ -26,7 +26,17 @@
#include <Lattice/LatticeOperations.h>
using namespace std;
namespace APPNAMESPACE {
namespace APPNAMESPACE
{
/** enumeration to classify a CrystalLattice
*
* Use bitset<3> for all the dimension
*/
enum {SUPERCELL_OPEN=0, //nnn
SUPERCELL_WIRE=1, //nnp
SUPERCELL_SLAB=3, //npp
SUPERCELL_BULK=7}; //ppp
/** class to assist copy and unit conversion operations on position vectors
*/

9
src/Lattice/LatticeAnalyzer.h
View File

@ -19,15 +19,6 @@
namespace qmcplusplus
{
/** enumeration to classify a CrystalLattice
*
* Use bitset<3> for all the dimension
*/
enum {SUPERCELL_OPEN=0, //nnn
SUPERCELL_WIRE=1, //nnp
SUPERCELL_SLAB=3, //npp
SUPERCELL_BULK=7}; //ppp
/** enumeration for DTD_BConds specialization
*
* G = general cell with image-cell checks

10
src/Lattice/LatticeOperations.h
View File

@ -241,6 +241,16 @@ struct CheckBoxConds<T,3>
(u[1]>0.0 && u[1]<1.0) &&
(u[2]>0.0 && u[2]<1.0);
}
inline static bool inside(const TinyVector<T,3>& u, const TinyVector<int,3>& bc)
{
return
(bc[0] && u[0]>0.0 && u[0]<1.0) &&
(bc[1] && u[1]>0.0 && u[1]<1.0) &&
(bc[2] && u[2]>0.0 && u[2]<1.0);
}
inline static bool inside(const TinyVector<T,3>& u, TinyVector<T,3>& ubox)
{
ubox[0]=u[0]-std::floor(u[0]);

76
src/Lattice/ParticleBConds3D.h
View File

@ -239,17 +239,9 @@ namespace APPNAMESPACE
DTD_BConds(const CrystalLattice<T,3>& lat)
{
rb[0]=lat.a(0); rb[1]=lat.a(1); rb[2]=0.0;
find_reduced_basis(rb);
rb[2]=lat.a(2);
Tensor<T,3> rbt;
for(int i=0; i<3; ++i)
for(int j=0; j<3; ++j) rbt(i,j)=rb[i][j];
Tensor<T,3> g=inverse(rbt);
g00=g(0);g10=g(3);
g01=g(1);g11=g(4);
rb[0]=lat.a(0); rb[1]=lat.a(1); rb[2]=lat.a(2); //rb[2]=0.0;
g00=lat.G(0);g10=lat.G(3);
g01=lat.G(1);g11=lat.G(4);
T minusone=-1.0;
corners.resize(4);
@ -262,7 +254,10 @@ namespace APPNAMESPACE
inline T apply_bc(TinyVector<T,3>& displ) const
{
//cart2unit
TinyVector<T,2> ar(displ[0]*g00+displ[1]*g10, displ[0]*g01+displ[1]*g11);
TinyVector<T,2>
ar(displ[0]*g00+displ[1]*g10
,displ[0]*g01+displ[1]*g11);
//put them in the box
ar[0]-=std::floor(ar[0]); ar[1]-=std::floor(ar[1]);
displ+=ar[0]*rb[0]+ar[1]*rb[1];
@ -350,6 +345,63 @@ namespace APPNAMESPACE
}
};
template<class T>
struct DTD_BConds<T,3,PPNS>
{
T r00,r10,r01,r11;
T g00,g10,g01,g11;
DTD_BConds(const CrystalLattice<T,3>& lat)
: r00(lat.R(0)),r10(lat.R(3))
,r01(lat.R(1)),r11(lat.R(4))
,g00(lat.G(0)),g10(lat.G(3))
,g01(lat.G(1)),g11(lat.G(4))
{ }
/** apply BC to a displacement vector a and return the minimum-image distance
* @param lat lattice
* @param a displacement vector
* @return the minimum-image distance
*/
inline T apply_bc(TinyVector<T,3>& displ) const
{
//cart2unit
TinyVector<T,2>
ar(displ[0]*g00+displ[1]*g10
,displ[0]*g01+displ[1]*g11);
//put them in the box
ar[0]-=round(ar[0]); ar[1]-=round(ar[1]);
//unit2cart
displ[0]=ar[0]*r00+ar[1]*r10;
displ[1]=ar[0]*r01+ar[1]*r11;
return displ[0]*displ[0]+displ[1]*displ[1]+displ[2]*displ[2];
}
inline void apply_bc(std::vector<TinyVector<T,3> >& dr
, std::vector<T>& r
, std::vector<T>& rinv) const
{
const int n=dr.size();
for(int i=0;i<n;++i) rinv[i]=apply_bc(dr[i]);
simd::sqrt(&rinv[0],&r[0],n);
simd::inv(&r[0],&rinv[0],n);
}
inline void apply_bc(std::vector<TinyVector<T,3> >& dr
, std::vector<T>& r) const
{
for(int i=0;i<dr.size();++i) r[i]=apply_bc(dr[i]);
}
inline void evaluate_rsquared(TinyVector<T,3>* restrict dr, T* restrict rr, int n)
{
for(int i=0;i<n;++i) rr[i]=apply_bc(dr[i]);
}
};
/** specialization for a wire
*/
template<class T>