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clean up nofk input block, add nexus support

This commit is contained in:
Jaron Krogel 2017-09-08 14:22:56 -04:00
parent 8c006b2841
commit fb65b4e84f
2 changed files with 96 additions and 102 deletions
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13
nexus/library/qmcpack_input.py
View File

@ -2206,6 +2206,13 @@ class flux(QIxml):
identifier = 'name'
#end class flux
class momentum(QIxml):
tag = 'estimator'
attributes = ['type','name','grid','samples','hdf5','wavefunction']
identifier = 'name'
write_types = obj(hdf5=yesno)
#end class momentum
estimator = QIxmlFactory(
name = 'estimator',
types = dict(localenergy = localenergy,
@ -2226,6 +2233,7 @@ estimator = QIxmlFactory(
skall = skall,
gofr = gofr,
flux = flux,
momentum = momentum,
),
typekey = 'type',
typekey2 = 'name'
@ -2457,7 +2465,7 @@ classes = [ #standard classes
header,local,force,forwardwalking,observable,record,rmc,pressure,dmccorrection,
nofk,mpc_est,flux,distancetable,cpp,element,spline,setparams,
backflow,transformation,cubicgrid,molecular_orbital_builder,cmc,sk,skall,gofr,
host,date,user,rpa_jastrow
host,date,user,rpa_jastrow,momentum
]
types = dict( #simple types and factories
#host = param,
@ -2641,6 +2649,9 @@ force.defaults.set(
pressure.defaults.set(
type='Pressure'
)
momentum.defaults.set(
type='momentum'
)
linear.defaults.set(

19
src/QMCHamiltonians/MomentumEstimator.cpp
View File

@ -166,22 +166,10 @@ bool MomentumEstimator::putSpecial(xmlNodePtr cur, ParticleSet& elns, bool rootN
OhmmsAttributeSet pAttrib;
std::string hdf5_flag="yes";
pAttrib.add(hdf5_flag,"hdf5");
pAttrib.add(kgrid,"grid");
pAttrib.add(M,"samples");
pAttrib.put(cur);
hdf5_out = (hdf5_flag=="yes");
// app_log()<<" MomentumEstimator::putSpecial "<< std::endl;
xmlNodePtr kids=cur->children;
while (kids!=NULL)
{
std::string cname((const char*)(kids->name));
// app_log()<<" MomentumEstimator::cname : "<<cname<< std::endl;
if (cname=="kpoints")
{
std::string ctype("manual");
OhmmsAttributeSet pAttrib;
pAttrib.add(ctype,"mode");
pAttrib.add(kgrid,"grid");
pAttrib.put(kids);
#if OHMMS_DIM==3
int numqtwists(6*kgrid+3);
std::vector<int> qk(0);
@ -195,7 +183,6 @@ bool MomentumEstimator::putSpecial(xmlNodePtr cur, ParticleSet& elns, bool rootN
mappedQnorms[3*kgrid+1]=qn/RealType(M);
if (twist[2]==0)
mappedQnorms[5*kgrid+2]=qn/RealType(M);
// app_log()<<" Jnorm="<<qn<< std::endl;
Q.resize(numqtwists);
for (int i=-kgrid; i<(kgrid+1); i++)
{
@ -247,7 +234,6 @@ bool MomentumEstimator::putSpecial(xmlNodePtr cur, ParticleSet& elns, bool rootN
mappedQnorms[kgrid]=qn/RealType(M);
if (twist[1]==0)
mappedQnorms[3*kgrid+1]=qn/RealType(M);
// app_log()<<" Jnorm="<<qn<< std::endl;
Q.resize(numqtwists);
for (int i=-kgrid; i<(kgrid+1); i++)
{
@ -281,9 +267,6 @@ bool MomentumEstimator::putSpecial(xmlNodePtr cur, ParticleSet& elns, bool rootN
}
}
#endif
}
kids=kids->next;
}
if (rootNode)
{
std::stringstream sstr;