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PBC gaussian #706

Merged
merged 31 commits into from
Mar 29, 2018
Merged

PBC gaussian #706

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cc2db2d
Merge branch 'develop' of https://github.com/QMCPACK/qmcpack into dev…
anbenali Jan 31, 2018
a9c445f
Step 1: All piping Done + Periodic eval of Psi; Remaining: Gradiant! …
anbenali Feb 13, 2018
ecd4280
Workinggit add ../src/QMCWaveFunctions/lcao/SoaAtomicBasisSet.h ../sr…
anbenali Feb 16, 2018
f5bcdce
Working and tested. Need sposet for multidets
anbenali Feb 18, 2018
0ae8873
Tests from Molecular pyscf corrected! All good to go. Testing for sup…
anbenali Feb 20, 2018
d522994
END OF PBC Gaussians. This is the split in the PR
anbenali Feb 21, 2018
4c8d8b1
Should probably be new PR : SPOSET SOA with HDF5 handling for Multid…
anbenali Feb 21, 2018
7baf4ff
Step 2 in sposet. still debugging
anbenali Feb 22, 2018
234511e
Working VMC/DMC for Multideterminants Gaussians with PBC - with H5rea…
anbenali Feb 22, 2018
81e44e2
Fixes for Spherical harmonics
anbenali Mar 14, 2018
f0f11cf
Test case Carbon Diamond 1x1x1
anbenali Mar 22, 2018
4bb8e22
symlinks to reduce number of files
anbenali Mar 22, 2018
d10bfd9
Tests LDA Gaussian complete
anbenali Mar 23, 2018
30199e2
Forgotten file
anbenali Mar 23, 2018
3d8a1e7
Adding endpoint implementation of NbImages to be used in the evaluati…
anbenali Mar 25, 2018
903842d
Remove old commented implemnatation
anbenali Mar 25, 2018
0c34c3b
FULLY COMPLETED: Nb of Periodic images to evaluate orbitals effectiv…
anbenali Mar 25, 2018
d4e8bc6
Merge branch 'develop' into PBC-Gaussian
anbenali Mar 25, 2018
0e18560
Forgotten to re-enable when kpoints are defined as Complex in pyscf b…
anbenali Mar 25, 2018
9eb35e5
I do not know why this is here
anbenali Mar 25, 2018
152d396
Fixed qmc-ref
anbenali Mar 26, 2018
b10a92f
Removing test for kpoints since not completed yet
anbenali Mar 26, 2018
2d03c2a
bug in CMakeList
anbenali Mar 26, 2018
c263642
Fixed molecular H5 files to the latest version of builder
anbenali Mar 26, 2018
47ded4a
Fixing more failed tests in Molecules
anbenali Mar 26, 2018
c306573
Fixing all H5 files in Molecules
anbenali Mar 26, 2018
b444e24
more cleanup
anbenali Mar 26, 2018
f3878f8
Reference for diamond 1x1x1
anbenali Mar 29, 2018
e819f3a
All tests + minor fixes
anbenali Mar 29, 2018
292bb3b
Final Push. All requests answered
anbenali Mar 29, 2018
a0e8aa3
Merge branch 'develop' into PBC-Gaussian
anbenali Mar 29, 2018
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Adding endpoint implementation of NbImages to be used in the evaluati… 
…on. Need piping from XML
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@anbenali
anbenali committed Mar 25, 2018
commit 3d8a1e76fa542ffa83700ca35e3e904b1b7fa2d7
1 change: 1 addition & 0 deletions src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.cpp
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Expand Up @@ -118,6 +118,7 @@ namespace qmcplusplus
aAttrib.add(cuspInfo,"cuspInfo");
aAttrib.add(h5_path,"href");
aAttrib.add(Images,"PBCimages");
aAttrib.put(cur);

if(cur != NULL) aAttrib.put(cur);

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26 changes: 22 additions & 4 deletions src/QMCWaveFunctions/lcao/SoaAtomicBasisSet.h
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Expand Up @@ -32,6 +32,8 @@ namespace qmcplusplus

///size of the basis set
int BasisSetSize;
///Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;
std::vector <int> MaxCell;
///maximum radius of this center
value_type Rmax;
///spherical harmonics
Expand Down Expand Up @@ -88,8 +90,14 @@ namespace qmcplusplus
{
return BasisSetSize;
}//=NL.size();
// Set the number of periodic image for the evaluation of the orbitals.
void setPBCImages(std::vector <int> PBCImages)
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I don't like the naming inconsistency between PBCImages and MaxCell. Choose one.
std::vector is not a good type.
TinyVector<int,3> is better.

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Done

{
MaxCell.resize(3);
for (int i=0; i<3; i++)
MaxCell[i]=PBCImages[i];


}
/** implement a BasisSetBase virutal function
*
* Set Rmax and BasisSetSize
Expand Down Expand Up @@ -118,14 +126,16 @@ namespace qmcplusplus
inline void setCenter(int c, int offset)
{ }



template<typename LAT, typename T, typename PosType, typename VGL>
inline void
evaluateVGL(const LAT& lattice, const T r, const PosType& dr, const size_t offset, VGL& vgl)
{

int TransX,TransY,TransZ, MaxCellX,MaxCellY,MaxCellZ;
int TransX,TransY,TransZ;
//Temporary until fix is found
int MaxCellX,MaxCellY,MaxCellZ;
if(lattice.BoxBConds[0])
MaxCellX=5;
else
Expand Down Expand Up @@ -169,14 +179,17 @@ namespace qmcplusplus
d2psi[ib] =0;
}

//for (int i=0; i<=MaxCell[0]; i++ ) //loop Translation over X
for (int i=0; i<=MaxCellX; i++ ) //loop Translation over X
{
//Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
TransX=(( i%2 ) * 2 -1) * ( (i+1)/2 ) ;
//for (int j=0; j<=MaxCell[1]; j++ ) //loop Translation over Y
for (int j=0; j<=MaxCellY; j++ ) //loop Translation over Y
{
//Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
TransY=(( j%2 ) * 2 -1) * ( (j+1)/2 );
//for (int k=0; k<=MaxCell[2]; k++ ) //loop Translation over Z
for (int k=0; k<=MaxCellZ; k++ ) //loop Translation over Z
{
//Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
Expand Down Expand Up @@ -232,7 +245,9 @@ namespace qmcplusplus
evaluateV(const LAT& lattice, const T r, const PosType& dr, T* restrict psi)
{

int TransX,TransY,TransZ, MaxCellX,MaxCellY,MaxCellZ;
int TransX,TransY,TransZ;
//Temporary until fix is found
int MaxCellX,MaxCellY,MaxCellZ;

if(lattice.BoxBConds[0])
MaxCellX=5;
Expand All @@ -259,14 +274,17 @@ namespace qmcplusplus
psi[ib]=0;


//for (int i=0; i<=MaxCell[0]; i++ ) //loop Translation over X
for (int i=0; i<=MaxCellX; i++ ) //loop Translation over X
{
//Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
TransX=(( i%2 ) * 2 -1) * ( (i+1)/2 ) ;
//for (int j=0; j<=MaxCell[1]; j++ ) //loop Translation over Y
for (int j=0; j<=MaxCellY; j++ ) //loop Translation over Y
{
//Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
TransY=(( j%2 ) * 2 -1) * ( (j+1)/2 );
//for (int k=0; k<=MaxCell[2]; k++ ) //loop Translation over Z
for (int k=0; k<=MaxCellZ; k++ ) //loop Translation over Z
{
//Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
Expand Down