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Merge pull request #4253 from rcclay/fast_force_switch 

Enable Fast-Force Capability for Users
This commit is contained in:
Ye Luo 2022-09-30 09:12:51 -05:00 committed by GitHub
parent 59e3174794 937cd7ff90
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19 changed files with 2680 additions and 39 deletions
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26
docs/bibs/hamiltonianobservable.bib
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@ -76,3 +76,29 @@
numpages = {8},
publisher = {American Physical Society}
}
@article{Filippi2016,
author = {Filippi,Claudia and Assaraf,Roland and Moroni,Saverio },
title = {Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo},
journal = {The Journal of Chemical Physics},
volume = {144},
number = {19},
pages = {194105},
year = {2016},
doi = {10.1063/1.4948778},
URL = {https://doi.org/10.1063/1.4948778},
eprint = { https://doi.org/10.1063/1.4948778 }
}
@article{Tiihonen2021,
author = {Tiihonen,Juha and Clay,Raymond C. and Krogel,Jaron T. },
title = {Toward quantum Monte Carlo forces on heavier ions: Scaling properties},
journal = {The Journal of Chemical Physics},
volume = {154},
number = {20},
pages = {204111},
year = {2021},
doi = {10.1063/5.0052266},
URL = { https://doi.org/10.1063/5.0052266 },
eprint = { https://doi.org/10.1063/5.0052266}
}

165
docs/hamiltonianobservable.rst
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@ -403,6 +403,7 @@ Additional information:
<pairpot name="PseudoPot" type="pseudo" source="i" wavefunction="psi0" format="xml" physicalSO="no">
<pseudo elementType="Pb" href="Pb.xml"/>
</pairpot>
Details of ``<pseudo/>`` input elements are shown in the following. It
is possible to include (or construct) a full pseudopotential directly in
the input file without providing an external file via ``href``. The full
@ -551,7 +552,7 @@ section (e.g., during VMC only).
+------------------+------------------+-----------------------------------------------------------+
| | chiesa | Chiesa-Ceperley-Martin-Holzmann kinetic energy correction |
+------------------+------------------+-----------------------------------------------------------+
| | Force | Family of "force" estimators (see :ref:`force-est`) |
| | Force | Family of "force" estimators (see :ref:`ccz-force-est`) |
+------------------+------------------+-----------------------------------------------------------+
| | ForwardWalking | Forward walking values for existing estimators |
+------------------+------------------+-----------------------------------------------------------+
@ -1788,15 +1789,16 @@ time step.
<!--- Additional Observable blocks go here -->
</estimator>
.. _force-est:
"Force" estimators
------------------
QMCPACK supports force estimation by use of the Chiesa-Ceperly-Zhang
(CCZ) estimator. Currently, open and periodic boundary conditions are
supported but for all-electron calculations only.
.. _ccz-force-est:
Chiesa-Ceperley-Zhang Force Estimators
--------------------------------------
All force estimators implemented in QMCPACK are invoked with ``type="Force"``.
The ``mode`` determines the specific estimator to be used. Currently,
QMCPACK supports Chiesa-Ceperley-Zhang (CCZ) all-electron and
Assaraf-Caffarel Zero-Variance Zero-Bias (AC) force estimators. We'll discuss
the CCZ estimator in this section, and the AC estimator in the following section.
Without loss of generality, the CCZ estimator for the z-component of the
force on an ion centered at the origin is given by the following
expression:
@ -1821,7 +1823,12 @@ and the s-wave filtered estimator. Specifically,
Here, :math:`m` is the weighting exponent, :math:`f_z(r)` is the
unfiltered radial force density for the z force component, and
:math:`\tilde{f}_z(r)` is the smoothed polynomial function for the same
force density. The reader is invited to refer to the original paper for
force density.
Currently, open and periodic boundary conditions are
supported but for all-electron calculations only.
The reader is invited to refer to the original paper for
a more thorough explanation of the methodology, but with the notation in
hand, QMCPACK takes the following parameters.
@ -1902,6 +1909,144 @@ The following is an example use case.
</estimator>
</hamiltonian>
.. _ac-force-est:
Assaraf-Caffarel Force Estimators
---------------------------------
***WARNING: The following estimator formally has infinite variance. You MUST do something
to mitigate this in postprocessing or during the run before publishing.***
QMCPACK has an implementation of force estimation using the Assaraf-Caffarel
Zero-Variance Zero-Bias method :cite:`Tiihonen2021`. This has the desirable
property that as the trial wave function and trial wave function derivative
become exact, the estimator itself becomes an exact estimate of the force
and the variance of the estimator goes to ero--much like the local energy.
In practice, the estimator is usually significantly more accurate and has much
lower variance than the bare Hellman-Feynman estimator.
Currently, this is the only recommended way
to estimate forces for systems with non-local pseudopotentials.
The zero-variance, zero-bias force estimator is given by the following
expression:
.. math::
:label: eq 46
\mathbf{F}^{ZVZB}_I = \mathbf{F}^{ZV}_I+\mathbf{F}^{ZB}_I = -\nabla_I E_L(\mathbf{R}) - 2 \left( E_L(\mathbf{R})-\langle E_L \rangle \right) \nabla_I \ln \Psi_T \:.
The first term is the zero-variance force estimator, given by the following.
.. math::
:label: eq 47
\mathbf{F}^{ZV}_I = -\nabla_I E_L(\mathbf{R}) = \frac{-\left(\nabla_I \hat{H}\right) \Psi_T}{\Psi_T} - \frac{\left(\hat{H} - E_L\right)\nabla_I \Psi_T}{\Psi_T}\:.
The first term is the bare "Hellman-Feynman" term (denoted "hf" in output), and the second is
a fluctuation cancelling zero-variance term (called "pulay" in output). This splitting allows the
user to investigate the individual contributions to the force estimator, but we recommend always
adding "hf" and "pulay" terms unless there is a compelling reason to do otherwise.
The second term is the "zero-bias" term:
.. math::
:label: eq 48
\mathbf{F}^{ZB}_I = - 2 \left( E_L(\mathbf{R})-\langle E_L \rangle \right) \nabla_I \ln \Psi_T \:.
Because knowledge of :math:`\langle E_L \rangle` is needed to compute the zero-bias term, QMCPACK returns
:math:`E_L(\mathbf{R}) \ln \Psi_T` (called "Ewfngrad" in output), and :math:`\ln \Psi_T`
(called "wfngrad" in output), which in conjunction with the local energy, allows one to construct the
zero-bias term in post-processing.
There is an initial implementation of space-warp variance reduction that is accessible to the
end-user, subject to the caveat that evaluation of these terms is currently slow (derivatives of local
energy are computed with finite differences, rather than analytically). If the space-warp option
is enabled, the following term is added to the zero-variance force estimator:
.. math::
:label: eq 49
\mathbf{F}^{ZV-SW}_I = - \sum_{i=1}^{N_e} \omega_I(\mathbf{r}_i) \nabla_i E_L \:.
The variance reduction with this term is observed to be rather large. A faster, more efficient
implementation of this term will be available in a future QMCPACK release.
The following term is added to the wave function gradient:
.. math::
:label: eq 50
[\nabla_I \ln \Psi_T ]_{SW} = \sum_{i=1}^{N_e} \omega_I(\mathbf{r}_i) \nabla_i \ln \Psi_T + \frac{1}{2} \nabla_i\omega_I(\mathbf{r}_i) \:.
Currently, there is only one choice for damping function :math:`\omega_I(\mathbf{r})`. This is given by:
.. math::
:label: eq 51
\omega_I(\mathbf{r}) = \frac{F(|\mathbf{r}-\mathbf{R}_I|)}{\sum_I F(|\mathbf{r}-\mathbf{R}_I|)} \:.
We use :math:`F(r)=r^{-4}` for the real space damping.
Finally, the estimator provides two methods to evaluate the necessary derivatives of the wave function and Hamiltonian.
The first is a straightforward analytic differentiation of all required terms. While mathematically transparent,
this algorithm has poor scaling with system size. The second utilizes the fast-derivative algorithm of Assaraf, Moroni,
and Filippi :cite:`Filippi2016`, which has a smaller computational prefactor and at least an O(N) speed-up over the legacy implementation.
Both of these methods are accessible with appropraite flags.
``estimator type=Force`` element:
+------------------+----------------------+
| parent elements: | ``hamiltonian, qmc`` |
+------------------+----------------------+
| child elements: | none |
+------------------+----------------------+
attributes:
+--------------------------------+--------------+-----------------+-------------+--------------------------------------------------------------+
| **Name** | **Datatype** | **Values** | **Default** | **Description** |
+================================+==============+=================+=============+==============================================================+
| ``mode``:math:`^o` | text | acforce | | Required to use ACForce estimator |
+--------------------------------+--------------+-----------------+-------------+--------------------------------------------------------------+
| ``type``:math:`^r` | text | Force | | Must be "Force" |
+--------------------------------+--------------+-----------------+-------------+--------------------------------------------------------------+
| ``name``:math:`^o` | text | *Anything* | ForceBase | Unique name for this estimator |
+--------------------------------+--------------+-----------------+-------------+--------------------------------------------------------------+
| ``spacewarp``:math:`^o` | text | yes/no | no | Add space-warp variance reduction terms |
+--------------------------------+--------------+-----------------+-------------+--------------------------------------------------------------+
| ``fast_derivatives``:math:`^o` | text | yes/no | no | Use Filippi fast derivative algorithm |
+--------------------------------+--------------+-----------------+-------------+--------------------------------------------------------------+
Additional information:
- **Naming Convention**: The unique identifier ``name`` is appended
with a term label ( ``hf``, ``pulay``, ``Ewfngrad``, or ``wfgrad``)
``name_term_X_Y`` in the ``scalar.dat`` file, where ``X`` is the ion
ID number and ``Y`` is the component ID (an integer with x=0, y=1,
z=2). All force components for all ions are computed and dumped to
the ``scalar.dat`` file.
- **Note**: The fast force algorithm returns the total derivative of the
local energy, and does not make the split between "Hellman-Feynman" and
zero-variance terms like the legacy force implementation does. As such,
expect ``name_pulay_X_Y`` to be zero if ``fast_derivatives="yes"``.
However, this will be identical to the sum of Hellman-Feynman and
zero-variance terms in the legacy implementation.
The following is an example use case.
::
<hamiltonian>
<estimator name="F" type="Force" mode="acforce" fast_derivatives="yes" spacewarp="no"/>
</hamiltonian>
.. _stress-est:
Stress estimators

23
src/QMCHamiltonians/ACForce.cpp
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@ -26,6 +26,7 @@ ACForce::ACForce(ParticleSet& source, ParticleSet& target, TrialWaveFunction& ps
ham_(H),
first_force_index_(-1),
useSpaceWarp_(false),
fastDerivatives_(false),
swt_(target, source)
{
setName("ACForce");
@ -36,6 +37,7 @@ ACForce::ACForce(ParticleSet& source, ParticleSet& target, TrialWaveFunction& ps
wf_grad_.resize(nIons);
sw_pulay_.resize(nIons);
sw_grad_.resize(nIons);
psi_in.initializeTWFFastDerivWrapper(elns_, psi_wrapper_);
};
std::unique_ptr<OperatorBase> ACForce::makeClone(ParticleSet& qp, TrialWaveFunction& psi)
@ -47,21 +49,27 @@ std::unique_ptr<OperatorBase> ACForce::makeClone(ParticleSet& qp, TrialWaveFunct
std::unique_ptr<OperatorBase> ACForce::makeClone(ParticleSet& qp, TrialWaveFunction& psi_in, QMCHamiltonian& ham_in)
{
std::unique_ptr<ACForce> myclone = std::make_unique<ACForce>(ions_, qp, psi_in, ham_in);
myclone->fastDerivatives_ = fastDerivatives_;
myclone->useSpaceWarp_ = useSpaceWarp_;
myclone->first_force_index_ = first_force_index_;
return myclone;
}
bool ACForce::put(xmlNodePtr cur)
{
std::string useSpaceWarpString("no");
std::string ionionforce("yes");
RealType swpow(4);
OhmmsAttributeSet attr;
attr.add(useSpaceWarpString, "spacewarp"); //"yes" or "no"
attr.add(swpow, "swpow"); //Real number"
attr.add(delta_, "delta"); //Real number"
attr.add(useSpaceWarp_, "spacewarp", {false}); //"yes" or "no"
attr.add(swpow, "swpow"); //Real number"
attr.add(delta_, "delta"); //Real number"
attr.add(fastDerivatives_, "fast_derivatives", {false});
attr.put(cur);
useSpaceWarp_ = (useSpaceWarpString == "yes") || (useSpaceWarpString == "true");
if (fastDerivatives_)
app_log() << "ACForce is using the fast force algorithm\n";
else
app_log() << "ACForce is using the default algorithm\n";
swt_.setPow(swpow);
if (useSpaceWarp_)
@ -92,7 +100,10 @@ ACForce::Return_t ACForce::evaluate(ParticleSet& P)
sw_grad_ = 0;
//This function returns d/dR of the sum of all observables in the physical hamiltonian.
//Note that the sign will be flipped based on definition of force = -d/dR.
value_ = ham_.evaluateIonDerivs(P, ions_, psi_, hf_force_, pulay_force_, wf_grad_);
if (fastDerivatives_)
value_ = ham_.evaluateIonDerivsDeterministicFast(P, ions_, psi_, psi_wrapper_, hf_force_, wf_grad_);
else
value_ = ham_.evaluateIonDerivsDeterministic(P, ions_, psi_, hf_force_, pulay_force_, wf_grad_);
if (useSpaceWarp_)
{

4
src/QMCHamiltonians/ACForce.h
View File

@ -88,7 +88,9 @@ private:
Forces sw_grad_;
bool useSpaceWarp_;
bool fastDerivatives_;
TWFFastDerivWrapper psi_wrapper_;
///The space warp transformation class.
SpaceWarpTransformation swt_;
};

190
src/QMCHamiltonians/QMCHamiltonian.cpp
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@ -30,7 +30,6 @@
namespace qmcplusplus
{
/** constructor
*/
QMCHamiltonian::QMCHamiltonian(const std::string& aname)
@ -40,7 +39,8 @@ QMCHamiltonian::QMCHamiltonian(const std::string& aname)
nlpp_ptr(nullptr),
l2_ptr(nullptr),
ham_timer_(*timer_manager.createTimer("Hamiltonian:" + aname + "::evaluate", timer_level_medium)),
eval_vals_derivs_timer_(*timer_manager.createTimer("Hamiltonian:" + aname + "::ValueParamDerivs", timer_level_medium))
eval_vals_derivs_timer_(
*timer_manager.createTimer("Hamiltonian:" + aname + "::ValueParamDerivs", timer_level_medium))
#if !defined(REMOVE_TRACEMANAGER)
,
streaming_position(false),
@ -1121,4 +1121,190 @@ RefVectorWithLeader<OperatorBase> QMCHamiltonian::extract_HC_list(const RefVecto
return HC_list;
}
QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivsDeterministicFast(ParticleSet& P,
ParticleSet& ions,
TrialWaveFunction& psi_in,
TWFFastDerivWrapper& psi_wrapper_in,
ParticleSet::ParticlePos& dEdR,
ParticleSet::ParticlePos& wf_grad)
{
ScopedTimer evaluatederivtimer(*timer_manager.createTimer("FastDeriv::evaluateIonDerivsFast"));
P.update();
//resize everything;
const int ngroups = psi_wrapper_in.numGroups();
std::vector<ValueMatrix> X_; //Working arrays for derivatives
std::vector<ValueMatrix> Minv_; //Working array for derivatives.
std::vector<ValueMatrix> B_;
std::vector<ValueMatrix> B_gs_;
std::vector<ValueMatrix> M_;
std::vector<ValueMatrix> M_gs_;
std::vector<std::vector<ValueMatrix>> dM_;
std::vector<std::vector<ValueMatrix>> dM_gs_;
std::vector<std::vector<ValueMatrix>> dB_;
std::vector<std::vector<ValueMatrix>> dB_gs_;
{
// ScopedTimer resizetimer(*timer_manager.createTimer("NEW::Resize"));
M_.resize(ngroups);
M_gs_.resize(ngroups);
X_.resize(ngroups);
B_.resize(ngroups);
B_gs_.resize(ngroups);
Minv_.resize(ngroups);
for (int gid = 0; gid < ngroups; gid++)
{
const int sid = psi_wrapper_in.getTWFGroupIndex(gid);
const int norbs = psi_wrapper_in.numOrbitals(sid);
const int first = P.first(gid);
const int last = P.last(gid);
const int nptcls = last - first;
M_[sid].resize(nptcls, norbs);
B_[sid].resize(nptcls, norbs);
M_gs_[sid].resize(nptcls, nptcls);
Minv_[sid].resize(nptcls, nptcls);
B_gs_[sid].resize(nptcls, nptcls);
X_[sid].resize(nptcls, nptcls);
}
dM_.resize(OHMMS_DIM);
dM_gs_.resize(OHMMS_DIM);
dB_.resize(OHMMS_DIM);
dB_gs_.resize(OHMMS_DIM);
for (int idim = 0; idim < OHMMS_DIM; idim++)
{
dM_[idim].resize(ngroups);
dB_[idim].resize(ngroups);
dM_gs_[idim].resize(ngroups);
dB_gs_[idim].resize(ngroups);
for (int gid = 0; gid < ngroups; gid++)
{
const int sid = psi_wrapper_in.getTWFGroupIndex(gid);
const int norbs = psi_wrapper_in.numOrbitals(sid);
const int first = P.first(gid);
const int last = P.last(gid);
const int nptcls = last - first;
dM_[idim][sid].resize(nptcls, norbs);
dB_[idim][sid].resize(nptcls, norbs);
dM_gs_[idim][sid].resize(nptcls, nptcls);
dB_gs_[idim][sid].resize(nptcls, nptcls);
}
}
psi_wrapper_in.wipeMatrices(M_);
psi_wrapper_in.wipeMatrices(M_gs_);
psi_wrapper_in.wipeMatrices(X_);
psi_wrapper_in.wipeMatrices(B_);
psi_wrapper_in.wipeMatrices(Minv_);
psi_wrapper_in.wipeMatrices(B_gs_);
for (int idim = 0; idim < OHMMS_DIM; idim++)
{
psi_wrapper_in.wipeMatrices(dM_[idim]);
psi_wrapper_in.wipeMatrices(dM_gs_[idim]);
psi_wrapper_in.wipeMatrices(dB_[idim]);
psi_wrapper_in.wipeMatrices(dB_gs_[idim]);
}
}
ParticleSet::ParticleGradient wfgradraw_(ions.getTotalNum());
ParticleSet::ParticleGradient pulay_(ions.getTotalNum());
ParticleSet::ParticleGradient hf_(ions.getTotalNum());
ParticleSet::ParticleGradient dedr_complex(ions.getTotalNum());
ParticleSet::ParticlePos pulayterms_(ions.getTotalNum());
ParticleSet::ParticlePos hfdiag_(ions.getTotalNum());
wfgradraw_ = 0.0;
RealType localEnergy = 0.0;
{
ScopedTimer getmtimer(*timer_manager.createTimer("FastDeriv::getM"));
psi_wrapper_in.getM(P, M_);
}
{
// ScopedTimer invertmtimer(*timer_manager.createTimer("NEW::InvertMTimer"));
psi_wrapper_in.getGSMatrices(M_, M_gs_);
psi_wrapper_in.invertMatrices(M_gs_, Minv_);
}
//Build B-matrices. Only for non-diagonal observables right now.
for (int i = 0; i < H.size(); ++i)
{
if (H[i]->dependsOnWaveFunction())
{
ScopedTimer bmattimer(*timer_manager.createTimer("FastDeriv::B"));
H[i]->evaluateOneBodyOpMatrix(P, psi_wrapper_in, B_);
}
else
{
// ScopedTimer othertimer(*timer_manager.createTimer("NEW::Other_Timer"));
localEnergy += H[i]->evaluateWithIonDerivsDeterministic(P, ions, psi_in, hfdiag_, pulayterms_);
}
}
ValueType nondiag_cont = 0.0;
RealType nondiag_cont_re = 0.0;
psi_wrapper_in.getGSMatrices(B_, B_gs_);
nondiag_cont = psi_wrapper_in.trAB(Minv_, B_gs_);
convertToReal(nondiag_cont, nondiag_cont_re);
localEnergy += nondiag_cont_re;
{
ScopedTimer buildXtimer(*timer_manager.createTimer("FastDeriv::buildX"));
psi_wrapper_in.buildX(Minv_, B_gs_, X_);
}
//And now we compute the 3N force derivatives. 3 at a time for each atom.
for (int iat = 0; iat < ions.getTotalNum(); iat++)
{
//The total wavefunction derivative has two contributions. One from determinantal piece,
//One from the Jastrow. Jastrow is easy, so we evaluate it here, then add on the
//determinantal piece at the end of this block.
wfgradraw_[iat] = psi_wrapper_in.evaluateJastrowGradSource(P, ions, iat);
for (int idim = 0; idim < OHMMS_DIM; idim++)
{
psi_wrapper_in.wipeMatrices(dM_[idim]);
psi_wrapper_in.wipeMatrices(dM_gs_[idim]);
psi_wrapper_in.wipeMatrices(dB_[idim]);
psi_wrapper_in.wipeMatrices(dB_gs_[idim]);
}
{
ScopedTimer dmtimer(*timer_manager.createTimer("FastDeriv::dM"));
//ion derivative of slater matrix.
psi_wrapper_in.getIonGradM(P, ions, iat, dM_);
}
for (int i = 0; i < H.size(); ++i)
{
if (H[i]->dependsOnWaveFunction())
{
ScopedTimer dBtimer(*timer_manager.createTimer("FastDeriv::dB"));
H[i]->evaluateOneBodyOpMatrixForceDeriv(P, ions, psi_wrapper_in, iat, dB_);
}
}
for (int idim = 0; idim < OHMMS_DIM; idim++)
{
ScopedTimer computederivtimer(*timer_manager.createTimer("FastDeriv::compute_deriv"));
psi_wrapper_in.getGSMatrices(dB_[idim], dB_gs_[idim]);
psi_wrapper_in.getGSMatrices(dM_[idim], dM_gs_[idim]);
ValueType fval = 0.0;
fval = psi_wrapper_in.computeGSDerivative(Minv_, X_, dM_gs_[idim], dB_gs_[idim]);
dedr_complex[iat][idim] = fval;
ValueType wfcomp = 0.0;
wfcomp = psi_wrapper_in.trAB(Minv_, dM_gs_[idim]);
wfgradraw_[iat][idim] += wfcomp; //The determinantal piece of the WF grad.
}
convertToReal(dedr_complex[iat], dEdR[iat]);
convertToReal(wfgradraw_[iat], wf_grad[iat]);
}
dEdR += hfdiag_;
return localEnergy;
}
} // namespace qmcplusplus

17
src/QMCHamiltonians/QMCHamiltonian.h
View File

@ -24,6 +24,7 @@
#include "Configuration.h"
#include "QMCDrivers/WalkerProperties.h"
#include "QMCHamiltonians/OperatorBase.h"
#include "QMCWaveFunctions/TWFFastDerivWrapper.h"
#if !defined(REMOVE_TRACEMANAGER)
#include "Estimators/TraceManager.h"
#endif
@ -54,6 +55,7 @@ public:
using BufferType = OperatorBase::BufferType;
using Walker_t = OperatorBase::Walker_t;
using WP = WalkerProperties::Indexes;
using ValueMatrix = SPOSet::ValueMatrix;
enum
{
DIM = OHMMS_DIM
@ -284,6 +286,21 @@ public:
RecordArray<ValueType>& dlogpsi,
RecordArray<ValueType>& dhpsioverpsi);
/** evaluate local energy and derivatives w.r.t ionic coordinates, but deterministically.
* @param P target particle set (electrons)
* @param ions source particle set (ions)
* @param psi Trial wave function
* @param hf_terms Re [(dH)Psi]/Psi
* @param pulay_terms Re [(H-E_L)dPsi]/Psi
* @param wf_grad Re (dPsi/Psi)
* @return Local Energy.
*/
FullPrecRealType evaluateIonDerivsDeterministicFast(ParticleSet& P,
ParticleSet& ions,
TrialWaveFunction& psi_in,
TWFFastDerivWrapper& psi_wrapper,
ParticleSet::ParticlePos& dedr,
ParticleSet::ParticlePos& wf_grad);
/** Evaluate the electron gradient of the local energy.
* @param psi Trial Wave Function

49
src/QMCHamiltonians/tests/test_force.cpp
View File

@ -457,31 +457,50 @@ TEST_CASE("AC Force", "[hamiltonian]")
TrialWaveFunction psi;
QMCHamiltonian qmcHamiltonian;
ACForce force(ions, elec, psi, qmcHamiltonian);
const std::string acforceXML = R"(<tmp>
//This is redundant code, but necessary to avoid adding API's to
//modify internal state. Avoid constructor+put() complexities for now.
//Revisit in future.
//
//Old algorithm is the legacy force path, new is the fast force derivative path.
ACForce force_old(ions, elec, psi, qmcHamiltonian);
ACForce force_new(ions, elec, psi, qmcHamiltonian);
const std::string acforceXMLold = R"(<tmp>
<acforce spacewarp="no" swpow="2." delta="1.e-3">
</acforce>
</tmp>
)";
Libxml2Document doc;
bool okay = doc.parseFromString(acforceXML);
REQUIRE(okay);
const std::string acforceXMLnew = R"(<tmp>
<acforce spacewarp="no" swpow="2." delta="1.e-3" fast_derivatives="yes">
</acforce>
</tmp>
)";
xmlNodePtr root = doc.getRoot();
xmlNodePtr h1 = xmlFirstElementChild(root);
Libxml2Document olddoc;
Libxml2Document newdoc;
bool oldokay = olddoc.parseFromString(acforceXMLold);
REQUIRE(oldokay);
bool newokay = newdoc.parseFromString(acforceXMLnew);
REQUIRE(newokay);
force.put(h1);
const auto v = force.evaluate(elec);
force.resetTargetParticleSet(elec); // does nothing?
xmlNodePtr oldroot = olddoc.getRoot();
xmlNodePtr oldh1 = xmlFirstElementChild(oldroot);
xmlNodePtr newroot = newdoc.getRoot();
xmlNodePtr newh1 = xmlFirstElementChild(newroot);
REQUIRE(v == Approx(0));
REQUIRE(force.get(std::cout) == true);
force_old.put(oldh1);
force_new.put(newh1);
const auto vold = force_old.evaluate(elec);
const auto vnew = force_new.evaluate(elec);
force_old.resetTargetParticleSet(elec); // does nothing?
force.add2Hamiltonian(elec, psi, qmcHamiltonian);
REQUIRE(vold == Approx(0));
REQUIRE(vnew == Approx(0));
REQUIRE(force_old.get(std::cout) == true);
auto clone = force.makeClone(elec, psi, qmcHamiltonian);
force_old.add2Hamiltonian(elec, psi, qmcHamiltonian);
auto clone = force_old.makeClone(elec, psi, qmcHamiltonian);
REQUIRE(clone);
}

4
src/QMCHamiltonians/tests/test_ion_derivs.cpp
View File

@ -1238,6 +1238,10 @@ TEST_CASE("Eloc_Derivatives:proto_sd_wj", "[hamiltonian]")
CHECK(fnlpp[1][1] == Approx(1.1362118534918864));
CHECK(fnlpp[1][2] == Approx(-4.5825638607333019));
#endif
//This is to test the fast force API in QMCHamiltonian.
ParticleSet::ParticlePos dedr(ions.getTotalNum());
ParticleSet::ParticlePos dpsidr(ions.getTotalNum());
ham.evaluateIonDerivsDeterministicFast(elec,ions,*psi,twf,dedr,dpsidr);
}
/*TEST_CASE("Eloc_Derivatives:slater_wj", "[hamiltonian]")
{

7
src/QMCWaveFunctions/TWFFastDerivWrapper.h
View File

@ -40,7 +40,7 @@ public:
using ValueVector = SPOSet::ValueVector;
using GradVector = SPOSet::GradVector;
TWFFastDerivWrapper() = default;
/** @brief Add a particle group.
*
* Here, a "group" corresponds to a subset of particles which are antisymmetric with
@ -55,10 +55,7 @@ public:
* @return void.
*/
void addGroup(const ParticleSet& P, const IndexType groupid, SPOSet* spo);
inline void addJastrow(WaveFunctionComponent* j)
{
jastrow_list_.push_back(j);
};
inline void addJastrow(WaveFunctionComponent* j) { jastrow_list_.push_back(j); };
/** @brief Takes particle set groupID and returns the TWF internal index for it.
*

14
tests/estimator/CMakeLists.txt
View File

@ -76,4 +76,18 @@ if(add_test)
16
check_collectables_h5dat.py
dat-h5_allp)
simple_run_and_check(
estimator-acforce-legacy
"${qmcpack_SOURCE_DIR}/tests/estimator/acforce"
vmc.legacy.in.xml
1
16
check_forces.py)
simple_run_and_check(
estimator-acforce-fast
"${qmcpack_SOURCE_DIR}/tests/estimator/acforce"
vmc.fast.in.xml
1
16
check_forces.py vmc.fast.s000.scalar.dat)
endif()

1
tests/estimator/acforce/C.ccECP.xml Symbolic link
View File

@ -0,0 +1 @@
../../pseudopotentials_for_tests/C.ccECP.xml

1
tests/estimator/acforce/N.ccECP.xml Symbolic link
View File

@ -0,0 +1 @@
../../pseudopotentials_for_tests/N.ccECP.xml

140
tests/estimator/acforce/check_forces.py Executable file
View File

@ -0,0 +1,140 @@
#! /usr/bin/env python3
import sys
import numpy as np
import math
#Ray Clay:
# This integration test is based on the same initial system as was used for the unit tests in
# src/QMCHamiltonians/tests/test_ion_derivs.cpp.
#
#The way this tests works is we run 16 MPI processes, and we propagate
#for 5 VMC steps. We fix the seed to make this test deterministic.
# We do this with the legacy force estimator and the fast force estimator and compare
# the energies and various force subcomponents for both code paths. Everything should
# be identical except for the timings*
#
# *The legacy force driver makes a distinction between Hellman-Feynman and Zero Variance terms,
# whereas the fast force only works with dE/dR = Hellman-Feynman + ZV. To use the same set of reference
# values for both, we compare ACForce = ACForce_hf(Hellman-Feynman) + ACForce_pulay(ZV term). For the fast
# force algorithm, ACForce_pulay=0.0.
#
# Correctness of the values is assessed by:
# 1.) cross comparison between fast and legacy code paths,
# 2.) Dropping the VMC timestep to 0.0 and comparing the energy and force components against the unit test values.
#
# The following reference values are taken from the final step of the VMC.
#
#
reference_key = { "Index" : 0,
"LocalEnergy" : 1,
"LocalPotential" : 3,
"Kinetic" : 4,
"NonLocalECP" : 8,
"ACForce_hf_0_0" : 9,
"ACForce_pulay_0_0" : 10,
"ACForce_Ewfgrad_0_0" : 11,
"ACForce_wfgrad_0_0" : 12,
"ACForce_hf_0_1" : 13,
"ACForce_pulay_0_1" : 14,
"ACForce_Ewfgrad_0_1" : 15,
"ACForce_wfgrad_0_1" : 16,
"ACForce_hf_0_2" : 17,
"ACForce_pulay_0_2" : 18,
"ACForce_Ewfgrad_0_2" : 19,
"ACForce_wfgrad_0_2" : 20,
"ACForce_hf_1_0" : 21,
"ACForce_pulay_1_0" : 22,
"ACForce_Ewfgrad_1_0" : 23,
"ACForce_wfgrad_1_0" : 24,
"ACForce_hf_1_1" : 25,
"ACForce_pulay_1_1" : 26,
"ACForce_Ewfgrad_1_1" : 27,
"ACForce_wfgrad_1_1" : 28,
"ACForce_hf_1_2" : 29,
"ACForce_pulay_1_2" : 30,
"ACForce_Ewfgrad_1_2" : 31,
"ACForce_wfgrad_1_2" : 32 }
reference_vals = { "LocalEnergy" : -1.5586292800e+01,
"LocalPotential" : -2.8321193825e+01,
"Kinetic" : 1.2734901025e+01,
"NonLocalECP" : 1.8497959759e+00,
"ACForce_0_0" : 4.9434111234e-01,
"ACForce_Ewfgrad_0_0" : -4.2095283359e+00,
"ACForce_wfgrad_0_0" : 3.0004600095e-01,
"ACForce_0_1" : 3.5819786542e-01,
"ACForce_Ewfgrad_0_1" : 2.3852191199e+00,
"ACForce_wfgrad_0_1" : -1.8114010291e-01,
"ACForce_0_2" : 5.2292922210e+00,
"ACForce_Ewfgrad_0_2" : 2.4541551533e+01,
"ACForce_wfgrad_0_2" : -1.5614748618e+00,
"ACForce_1_0" : 1.1896691601e+00,
"ACForce_Ewfgrad_1_0" : -8.1704406106e+00,
"ACForce_wfgrad_1_0" : 3.3676305176e-01,
"ACForce_1_1" : 4.7617264236e+00,
"ACForce_Ewfgrad_1_1" : -1.7346902278e+01,
"ACForce_wfgrad_1_1" : 8.3752812817e-01,
"ACForce_1_2" : -4.1298777683e-02,
"ACForce_Ewfgrad_1_2" : -4.6648162310e+01,
"ACForce_wfgrad_1_2" : 2.6949237554e+00,
}
#zero indexed.
def grab_data_line(fname,stepnum):
f=open(fname,'r')
f.readline() #get rid of the header.
for line in f:
sl=line.split()
if int(sl[0])==stepnum:
myarray=list(map(float,sl))
return np.array(myarray)
return -1
if __name__ == "__main__":
#CN molecule, so Natoms = 2
natom=2
#3D system, so.
ndim=3
#We compare floating point values, so this needs to be included.
relative_tol=1e-5
#Grab the last line of the VMC run.
result=grab_data_line("vmc.s000.scalar.dat",4)
all_pass=True
if not math.isclose(reference_vals["LocalEnergy"],result[reference_key["LocalEnergy"]],rel_tol=relative_tol):
print("Error. LocalEnergy Ref = ",reference_vals["LocalEnergy"], " Val = ",result[reference_key["LocalEnergy"]])
all_pass=False
if not math.isclose(reference_vals["Kinetic"],result[reference_key["Kinetic"]],rel_tol=relative_tol):
print("Error. Kinetic Ref = ",reference_vals["Kinetic"], " Val = ",result[reference_key["Kinetic"]])
all_pass=False
if not math.isclose(reference_vals["NonLocalECP"],result[reference_key["NonLocalECP"]],rel_tol=relative_tol):
print("Error. NonLocalECP Ref = ",reference_vals["NonLocalECP"], " Val = ",result[reference_key["NonLocalECP"]])
all_pass=False
for iat in range(0,natom):
for idim in range(0,ndim):
totforce = result[reference_key["ACForce_hf_%d_%d"%(iat,idim)]] + result[reference_key["ACForce_pulay_%d_%d"%(iat,idim)]]
if not math.isclose(reference_vals["ACForce_%d_%d"%(iat,idim)], totforce, rel_tol=relative_tol):
all_pass=False
ref=reference_vals["ACForce_%d_%d"%(iat,idim)]
val=totforce
print("Error. ACForce_%d_%d Ref = "%(iat,idim),ref," Val = ",val)
if not math.isclose(reference_vals["ACForce_Ewfgrad_%d_%d"%(iat,idim)],result[reference_key["ACForce_Ewfgrad_%d_%d"%(iat,idim)]], rel_tol=relative_tol):
all_pass=False
ref=reference_vals["ACForce_Ewfgrad_%d_%d"%(iat,idim)]
val=result[reference_key["ACForce_Ewfgrad_%d_%d"%(iat,idim)]]
print("Error. ACForce_Ewfgrad_%d_%d Ref = "%(iat,idim),ref," Val = ",val)
if not math.isclose(reference_vals["ACForce_wfgrad_%d_%d"%(iat,idim)],result[reference_key["ACForce_wfgrad_%d_%d"%(iat,idim)]], rel_tol=relative_tol):
all_pass=False
ref=reference_vals["ACForce_wfgrad_%d_%d"%(iat,idim)]
val=result[reference_key["ACForce_wfgrad_%d_%d"%(iat,idim)]]
print("Error. ACForce_wfgrad_%d_%d Ref = "%(iat,idim),ref," Val = ",val)
if(all_pass):
exit(0)
else:
exit(1)

493
tests/estimator/acforce/qmc-ref/vmc.fast.out Normal file
View File

@ -0,0 +1,493 @@
Input file(s): vmc.fast.in.xml
=====================================================
QMCPACK 3.14.9
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: fast_force_switch
Last git commit: f1c13c8554c868d9c092e27bb5dc9b3f8fea4189-dirty
Last git commit date: Thu Sep 22 11:57:56 2022 -0600
Last git commit subject: Clang format
=====================================================
Global options
Total number of MPI ranks = 1
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 1
MPI ranks per node = 1
OMP 1st level threads = 1
OMP nested threading disabled or only 1 thread on the 2nd level
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
CPU only build
Timer build option is enabled. Current timer level is coarse
=================================================
--- Memory usage report : when QMCPACK starts ---
=================================================
Available memory on node 0, free + buffers : 2600209 MiB
Memory footprint by rank 0 on node 0 : 13 MiB
=================================================
Input XML = vmc.fast.in.xml
Project = vmc.fast
date = 2022-09-23 10:37:55 MDT
host = cee-compute007
Random Number
-------------
Offset for the random number seeds from input file (mod 1024): 1
Range of prime numbers to use as seeds over processors and threads = 5-7
Lattice
-------
Lattice is not specified for the Open BC. Add a huge box.
Simulation cell radius = 5000000000.000000 bohr
Wigner-Seitz cell radius = 5000000000.000000 bohr
Particle Set
------------
Name: ion0 Offload : no
All the species have the same mass 1.000000
Particle set size: 2 Groups : 2
Particle Set
------------
Name: e Offload : no
All the species have the same mass 1.000000
Particle set size: 9 Groups : 2
Many-body wavefunction
-------------------
Name: psi0 Tasking: no
WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
WARNING Radial orbital type cannot be determined based on the attributes of basisset line. Trying the parent element.
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
AO BasisSet for C
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 2 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 6 cartesian gaussian orbitals for l= 2
Setting cutoff radius 12.705741
Maximum Angular Momentum = 2
Number of Radial functors = 5
Basis size = 14
AO BasisSet for N
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 2 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 6 cartesian gaussian orbitals for l= 2
Setting cutoff radius 10.568175
Maximum Angular Momentum = 2
Number of Radial functors = 5
Basis size = 14
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
Single particle orbitals (SPO)
------------------------------
Name: spo-up Type: LCAO Builder class name: LCAOrbitalBuilder
WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
Single particle orbitals (SPO)
------------------------------
Name: spo-dn Type: LCAO Builder class name: LCAOrbitalBuilder
Single Slater determinant
-------------------------
Determinant
-----------
Name: det_up Spin group: 0 SPO name: spo-up
Setting delay_rank to default value 1
Using rank-1 Sherman-Morrison Fahy update (SM1)
Running on CPU.
Determinant
-----------
Name: det_down Spin group: 1 SPO name: spo-dn
Setting delay_rank to default value 1
Using rank-1 Sherman-Morrison Fahy update (SM1)
Running on CPU.
Added a fermionic WaveFunctionComponent SlaterDet
Jastrow
-------
Name: J2 Type: Two-Body Function: Bspline
Radial function for species: u - u
Number of parameters: 10
Cusp: -0.250000
Cutoff radius: 10.000000
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
uu_0 (3.376320e-01,0.000000e+00) 1 1 ON 0
uu_1 (1.624732e-01,0.000000e+00) 1 1 ON 1
uu_2 (4.351991e-02,0.000000e+00) 1 1 ON 2
uu_3 (-4.035807e-02,0.000000e+00) 1 1 ON 3
uu_4 (-9.603443e-02,0.000000e+00) 1 1 ON 4
uu_5 (-1.304825e-01,0.000000e+00) 1 1 ON 5
uu_6 (-1.519115e-01,0.000000e+00) 1 1 ON 6
uu_7 (-1.581844e-01,0.000000e+00) 1 1 ON 7
uu_8 (-1.434888e-01,0.000000e+00) 1 1 ON 8
uu_9 (-8.433161e-02,0.000000e+00) 1 1 ON 9
Radial function for species: u - d
Number of parameters: 10
Cusp: -0.5
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
ud_0 (5.214319e-01,0.000000e+00) 1 1 ON 0
ud_1 (2.176056e-01,0.000000e+00) 1 1 ON 1
ud_2 (5.294951e-02,0.000000e+00) 1 1 ON 2
ud_3 (-5.134927e-02,0.000000e+00) 1 1 ON 3
ud_4 (-1.203809e-01,0.000000e+00) 1 1 ON 4
ud_5 (-1.636808e-01,0.000000e+00) 1 1 ON 5
ud_6 (-1.874756e-01,0.000000e+00) 1 1 ON 6
ud_7 (-1.933985e-01,0.000000e+00) 1 1 ON 7
ud_8 (-1.696532e-01,0.000000e+00) 1 1 ON 8
ud_9 (-1.025787e-01,0.000000e+00) 1 1 ON 9
Jastrow
-------
Name: J1 Type: One-Body Function: Bspline
Radial function for element: C - e
Number of parameters: 10
Cusp: 0
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eC_0 (-6.838408e-01,0.000000e+00) 1 1 ON 0
eC_1 (-5.121351e-01,0.000000e+00) 1 1 ON 1
eC_2 (-2.169132e-01,0.000000e+00) 1 1 ON 2
eC_3 (2.112267e-02,0.000000e+00) 1 1 ON 3
eC_4 (1.632960e-01,0.000000e+00) 1 1 ON 4
eC_5 (2.996529e-01,0.000000e+00) 1 1 ON 5
eC_6 (3.618872e-01,0.000000e+00) 1 1 ON 6
eC_7 (3.632020e-01,0.000000e+00) 1 1 ON 7
eC_8 (1.806446e-01,0.000000e+00) 1 1 ON 8
eC_9 (2.469864e-02,0.000000e+00) 1 1 ON 9
Radial function for element: N - e
Number of parameters: 10
Cusp: 0
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eN_0 (-1.130653e+00,0.000000e+00) 1 1 ON 0
eN_1 (-8.410557e-01,0.000000e+00) 1 1 ON 1
eN_2 (-3.885257e-01,0.000000e+00) 1 1 ON 2
eN_3 (-2.958499e-02,0.000000e+00) 1 1 ON 3
eN_4 (1.927348e-01,0.000000e+00) 1 1 ON 4
eN_5 (3.788962e-01,0.000000e+00) 1 1 ON 5
eN_6 (5.181950e-01,0.000000e+00) 1 1 ON 6
eN_7 (6.060955e-01,0.000000e+00) 1 1 ON 7
eN_8 (4.846685e-01,0.000000e+00) 1 1 ON 8
eN_9 (1.689172e-01,0.000000e+00) 1 1 ON 9
Adding psi0 TrialWaveFunction to the pool
Hamiltonian and observables
---------------------------
Name: h0
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
Coulomb Potential
-----------------
Name: ElecElec Type: AA PBC: no
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Coulomb Potential
-----------------
Name: IonIon Type: AA PBC: no
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
Pseudo Potential
----------------
Name: PseudoPot Wavefunction : psi0
Adding pseudopotential for C
Linear grid ri=0 rf=10 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
Assuming Hartree unit
l-local setting found in pseudopotential file and used.
Number of angular momentum channels 2
Maximum angular momentum channel (Lmax) 1
Creating a Linear Grid Rmax=1.405
Using global grid with delta = 0.001
Making L=1 a local potential with a radial cutoff of 9.999
Quadrature Nrule: 4
Non-local pseudopotential parameters
Maximum angular momentum = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 1.405
Number of spherical integration grid points = 12
Spherical grid and weights:
1 0 0 0.08333333333
-1 1.224646799e-16 0 0.08333333333
0.4472135955 0.894427191 0 0.08333333333
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
0.4472135955 0.2763932023 0.8506508084 0.08333333333
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
Maximum cutoff radius 1.405
Adding pseudopotential for N
Linear grid ri=0 rf=10 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
Assuming Hartree unit
l-local setting found in pseudopotential file and used.
Number of angular momentum channels 2
Maximum angular momentum channel (Lmax) 1
Creating a Linear Grid Rmax=1.325
Using global grid with delta = 0.001
Making L=1 a local potential with a radial cutoff of 9.999
Quadrature Nrule: 4
Non-local pseudopotential parameters
Maximum angular momentum = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 1.325
Number of spherical integration grid points = 12
Spherical grid and weights:
1 0 0 0.08333333333
-1 1.224646799e-16 0 0.08333333333
0.4472135955 0.894427191 0 0.08333333333
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
0.4472135955 0.2763932023 0.8506508084 0.08333333333
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
Maximum cutoff radius 1.325
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
Using NonLocalECP potential
Maximum grid on a sphere for NonLocalECPotential: 12
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
HamFac forceBase mode acforce
Adding Assaraf-Caffarel total force.
ACForce is not using space warp
QMCHamiltonian::addOperator ac to auxH
QMCHamiltonian::addOperatorType added type Force named ac
QMCHamiltonian::add2WalkerProperty added
29 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize 0 ParticleSets.
Initialization Execution time = 0.133 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 9 particles : u(5) d(4)
u -5.5936725000e-01 -2.6942464000e-01 1.4459603000e-01
u 1.9146719000e-01 1.4028798300e+00 6.3931251000e-01
u 1.1480591500e+00 -5.2057335000e-01 3.4962110700e+00
u 2.8293870000e-01 -1.0273952000e-01 1.7070210000e-02
u 6.0626935000e-01 -2.5538121000e-01 1.7575074000e+00
d -4.7405939000e-01 5.9523171000e-01 -5.9778601000e-01
d 3.1506610000e-02 -2.7343474000e-01 5.6279442000e-01
d -1.3264802500e+00 9.7022600000e-03 2.2694424200e+00
d 2.4294428600e+00 6.4884151000e-01 1.8750528800e+00
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
ParticleSet 'ion0' contains 2 particles : C(1) N(1)
C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
N 0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAB source=e
IonIon CoulombAA source/target ion0
LocalECP LocalECPotential: ion0
NonLocalECP NonLocalECPotential: ion0
=========================================================
Start VMC
File Root vmc.fast.s000 append = no
=========================================================
Resetting walkers
Adding 1 walkers to 0 existing sets
Total number of walkers: 1.0000000000e+00
Total weight: 1.0000000000e+00
Resetting Properties of the walkers 1 x 38
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e-01
blocks = 5
steps = 1
substeps = 5
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 1
stepsbetweensamples = 6
<parameter name="blocks">5</parameter>
<parameter name="blocks_between_recompute">10</parameter>
<parameter name="check_properties">100</parameter>
<parameter name="checkproperties">100</parameter>
<parameter name="current">0</parameter>
<parameter name="dmcwalkersperthread">0.0000000000e+00</parameter>
<parameter name="max_seconds">360000</parameter>
<parameter name="maxcpusecs">360000</parameter>
<parameter name="record_configs">0</parameter>
<parameter name="record_walkers">6</parameter>
<parameter name="recordconfigs">0</parameter>
<parameter name="recordwalkers">6</parameter>
<parameter name="samples">0.0000000000e+00</parameter>
<parameter name="samplesperthread">0.0000000000e+00</parameter>
<parameter name="spinmass">1.0000000000e+00</parameter>
<parameter name="steps">1</parameter>
<parameter name="stepsbetweensamples">6</parameter>
<parameter name="store_configs">0</parameter>
<parameter name="storeconfigs">0</parameter>
<parameter name="sub_steps">5</parameter>
<parameter name="substeps">5</parameter>
<parameter name="tau">5.0000000000e-01</parameter>
<parameter name="time_step">5.0000000000e-01</parameter>
<parameter name="timestep">5.0000000000e-01</parameter>
<parameter name="use_drift">yes</parameter>
<parameter name="usedrift">yes</parameter>
<parameter name="walkers">1</parameter>
<parameter name="warmup_steps">10</parameter>
<parameter name="warmupsteps">10</parameter>
DumpConfig==true Configurations are dumped to config.h5 with a period of 5 blocks
Walker Samples are dumped every 6 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1
Using Locality Approximation
========================================================================
--- Memory usage report : Memory Usage after the buffer registration ---
========================================================================
Available memory on node 0, free + buffers : 2600196 MiB
Memory footprint by rank 0 on node 0 : 26 MiB
========================================================================
Anonymous Buffer size per walker : 21632 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.5
reference energy = -15.3393
reference variance = 0.0830525
====================================================
QMC Execution time = 2.0937e-01 secs
Total Execution time = 2.1131e-01 secs
=========================================================
A new xml input file : vmc.fast.s000.cont.xml
Use --enable-timers=<value> command line option to increase or decrease level of timing information
Stack timer profile
Timer Inclusive_time Exclusive_time Calls Time_per_call
Total 0.3444 0.0001 1 0.344390331
Startup 0.1331 0.1331 1 0.133069978
VMC 0.2112 0.2112 1 0.211201571
QMCPACK execution completed successfully

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# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP ACForce_hf_0_0 ACForce_pulay_0_0 ACForce_Ewfgrad_0_0 ACForce_wfgrad_0_0 ACForce_hf_0_1 ACForce_pulay_0_1 ACForce_Ewfgrad_0_1 ACForce_wfgrad_0_1 ACForce_hf_0_2 ACForce_pulay_0_2 ACForce_Ewfgrad_0_2 ACForce_wfgrad_0_2 ACForce_hf_1_0 ACForce_pulay_1_0 ACForce_Ewfgrad_1_0 ACForce_wfgrad_1_0 ACForce_hf_1_1 ACForce_pulay_1_1 ACForce_Ewfgrad_1_1 ACForce_wfgrad_1_1 ACForce_hf_1_2 ACForce_pulay_1_2 ACForce_Ewfgrad_1_2 ACForce_wfgrad_1_2 BlockWeight BlockCPU AcceptRatio
0 -1.5155477093e+01 2.2983482894e+02 -2.7111026254e+01 1.1955549161e+01 1.7446609016e+01 9.6214045316e+00 -5.5173927905e+01 9.9488810319e-01 1.4153607454e-01 0.0000000000e+00 4.1082674997e+00 -2.8394474151e-01 2.5065112408e-01 0.0000000000e+00 -7.2965325084e+00 4.8026393924e-01 4.1577371827e+00 0.0000000000e+00 1.7243276678e+01 -1.1419320679e+00 4.8700801960e-01 0.0000000000e+00 -2.2720824287e+00 1.3124129282e-01 -7.2288444979e-02 0.0000000000e+00 -2.1099084202e+00 1.4078928443e-01 -4.7345085045e+00 0.0000000000e+00 -3.1700792133e+01 2.1043683244e+00 1.6000000000e+01 9.4253033007e-02 6.7638888889e-01
1 -1.5340579369e+01 2.3559238132e+02 -3.0177148719e+01 1.4836569350e+01 1.8710273633e+01 9.6214045316e+00 -6.0434600773e+01 1.9257738891e+00 -4.6882208952e-01 0.0000000000e+00 2.0669210044e-02 -8.4574797717e-03 3.4820135435e-01 0.0000000000e+00 -4.3988113164e+00 2.9072253816e-01 4.5182326796e+00 0.0000000000e+00 3.0288444714e+01 -1.9549044401e+00 8.7561865691e-01 0.0000000000e+00 4.9204233286e+00 -3.1541359365e-01 -5.7791354697e-01 0.0000000000e+00 -6.5241838005e+00 4.0195707999e-01 -3.5742406465e+00 0.0000000000e+00 -3.1512032735e+01 2.0406716829e+00 1.6000000000e+01 1.2502985743e-01 6.6111111111e-01
2 -1.5423955255e+01 2.3805111524e+02 -2.5583020504e+01 1.0159065249e+01 1.8041091036e+01 9.6214045316e+00 -5.4764712542e+01 1.5191964697e+00 2.7468545361e-02 0.0000000000e+00 1.8358841317e+00 -1.2306379607e-01 3.9551844965e-01 0.0000000000e+00 1.7878916835e+00 -1.4863705334e-01 4.3815884725e+00 0.0000000000e+00 3.0463857404e+01 -1.9800735850e+00 5.1397183631e-01 0.0000000000e+00 -2.5944596067e+00 1.5411072684e-01 -2.9400231390e-01 0.0000000000e+00 2.1668096657e+00 -1.6875249194e-01 -4.7958270206e+00 0.0000000000e+00 -2.9663519719e+01 1.9310902981e+00 1.6000000000e+01 9.2817166369e-02 6.4583333333e-01
3 -1.5330816816e+01 2.3533679315e+02 -2.6749050792e+01 1.1418233976e+01 1.9314507192e+01 9.6214045316e+00 -5.8430002514e+01 2.7450399992e+00 4.9192501919e-01 0.0000000000e+00 3.0847435862e+00 -2.1721794682e-01 -8.8078346145e-02 0.0000000000e+00 1.8855396467e+00 -1.0890603203e-01 3.2085976636e+00 0.0000000000e+00 3.2630871763e+01 -2.1103226654e+00 -1.2944442602e-01 0.0000000000e+00 2.5184557468e+00 -1.8286156069e-01 -2.0979873885e-01 0.0000000000e+00 8.1968700649e+00 -5.1973226705e-01 -4.1526210322e+00 0.0000000000e+00 -2.9878733976e+01 1.9431287624e+00 1.6000000000e+01 9.2730369579e-02 6.3194444444e-01
4 -1.5586292800e+01 2.4463979614e+02 -2.8321193825e+01 1.2734901025e+01 1.8173940566e+01 9.6214045316e+00 -5.7966334898e+01 1.8497959759e+00 4.9434111234e-01 0.0000000000e+00 -4.2095283359e+00 3.0004600095e-01 3.5819786542e-01 0.0000000000e+00 2.3852191199e+00 -1.8114010291e-01 5.2292922210e+00 0.0000000000e+00 2.4541551533e+01 -1.5614748618e+00 1.1896691601e+00 0.0000000000e+00 -8.1704406106e+00 3.3676305176e-01 4.7617264236e+00 0.0000000000e+00 -1.7346902278e+01 8.3752812817e-01 -4.1298777683e-02 0.0000000000e+00 -4.6648162310e+01 2.6949237554e+00 1.6000000000e+01 1.0619918371e-01 6.5833333333e-01

493
tests/estimator/acforce/qmc-ref/vmc.legacy.out Normal file
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Input file(s): vmc.legacy.in.xml
=====================================================
QMCPACK 3.14.9
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: fast_force_switch
Last git commit: f1c13c8554c868d9c092e27bb5dc9b3f8fea4189-dirty
Last git commit date: Thu Sep 22 11:57:56 2022 -0600
Last git commit subject: Clang format
=====================================================
Global options
Total number of MPI ranks = 1
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 1
MPI ranks per node = 1
OMP 1st level threads = 1
OMP nested threading disabled or only 1 thread on the 2nd level
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
CPU only build
Timer build option is enabled. Current timer level is coarse
=================================================
--- Memory usage report : when QMCPACK starts ---
=================================================
Available memory on node 0, free + buffers : 2600177 MiB
Memory footprint by rank 0 on node 0 : 13 MiB
=================================================
Input XML = vmc.legacy.in.xml
Project = vmc.legacy
date = 2022-09-23 10:38:03 MDT
host = cee-compute007
Random Number
-------------
Offset for the random number seeds from input file (mod 1024): 1
Range of prime numbers to use as seeds over processors and threads = 5-7
Lattice
-------
Lattice is not specified for the Open BC. Add a huge box.
Simulation cell radius = 5000000000.000000 bohr
Wigner-Seitz cell radius = 5000000000.000000 bohr
Particle Set
------------
Name: ion0 Offload : no
All the species have the same mass 1.000000
Particle set size: 2 Groups : 2
Particle Set
------------
Name: e Offload : no
All the species have the same mass 1.000000
Particle set size: 9 Groups : 2
Many-body wavefunction
-------------------
Name: psi0 Tasking: no
WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
WARNING Radial orbital type cannot be determined based on the attributes of basisset line. Trying the parent element.
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
AO BasisSet for C
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 2 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 6 cartesian gaussian orbitals for l= 2
Setting cutoff radius 12.705741
Maximum Angular Momentum = 2
Number of Radial functors = 5
Basis size = 14
AO BasisSet for N
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 2 0 0
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
Adding 1 cartesian gaussian orbitals for l= 0
Adding 1 cartesian gaussian orbitals for l= 0
Adding 3 cartesian gaussian orbitals for l= 1
Adding 3 cartesian gaussian orbitals for l= 1
Adding 6 cartesian gaussian orbitals for l= 2
Setting cutoff radius 10.568175
Maximum Angular Momentum = 2
Number of Radial functors = 5
Basis size = 14
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
Single particle orbitals (SPO)
------------------------------
Name: spo-up Type: LCAO Builder class name: LCAOrbitalBuilder
WARNING !!!!!!! Deprecated input style: creating SPO set inside determinantset. Support for this usage will soon be removed. SPO sets should be built outside using sposet_collection.
Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).
Single particle orbitals (SPO)
------------------------------
Name: spo-dn Type: LCAO Builder class name: LCAOrbitalBuilder
Single Slater determinant
-------------------------
Determinant
-----------
Name: det_up Spin group: 0 SPO name: spo-up
Setting delay_rank to default value 1
Using rank-1 Sherman-Morrison Fahy update (SM1)
Running on CPU.
Determinant
-----------
Name: det_down Spin group: 1 SPO name: spo-dn
Setting delay_rank to default value 1
Using rank-1 Sherman-Morrison Fahy update (SM1)
Running on CPU.
Added a fermionic WaveFunctionComponent SlaterDet
Jastrow
-------
Name: J2 Type: Two-Body Function: Bspline
Radial function for species: u - u
Number of parameters: 10
Cusp: -0.250000
Cutoff radius: 10.000000
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
uu_0 (3.376320e-01,0.000000e+00) 1 1 ON 0
uu_1 (1.624732e-01,0.000000e+00) 1 1 ON 1
uu_2 (4.351991e-02,0.000000e+00) 1 1 ON 2
uu_3 (-4.035807e-02,0.000000e+00) 1 1 ON 3
uu_4 (-9.603443e-02,0.000000e+00) 1 1 ON 4
uu_5 (-1.304825e-01,0.000000e+00) 1 1 ON 5
uu_6 (-1.519115e-01,0.000000e+00) 1 1 ON 6
uu_7 (-1.581844e-01,0.000000e+00) 1 1 ON 7
uu_8 (-1.434888e-01,0.000000e+00) 1 1 ON 8
uu_9 (-8.433161e-02,0.000000e+00) 1 1 ON 9
Radial function for species: u - d
Number of parameters: 10
Cusp: -0.5
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
ud_0 (5.214319e-01,0.000000e+00) 1 1 ON 0
ud_1 (2.176056e-01,0.000000e+00) 1 1 ON 1
ud_2 (5.294951e-02,0.000000e+00) 1 1 ON 2
ud_3 (-5.134927e-02,0.000000e+00) 1 1 ON 3
ud_4 (-1.203809e-01,0.000000e+00) 1 1 ON 4
ud_5 (-1.636808e-01,0.000000e+00) 1 1 ON 5
ud_6 (-1.874756e-01,0.000000e+00) 1 1 ON 6
ud_7 (-1.933985e-01,0.000000e+00) 1 1 ON 7
ud_8 (-1.696532e-01,0.000000e+00) 1 1 ON 8
ud_9 (-1.025787e-01,0.000000e+00) 1 1 ON 9
Jastrow
-------
Name: J1 Type: One-Body Function: Bspline
Radial function for element: C - e
Number of parameters: 10
Cusp: 0
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eC_0 (-6.838408e-01,0.000000e+00) 1 1 ON 0
eC_1 (-5.121351e-01,0.000000e+00) 1 1 ON 1
eC_2 (-2.169132e-01,0.000000e+00) 1 1 ON 2
eC_3 (2.112267e-02,0.000000e+00) 1 1 ON 3
eC_4 (1.632960e-01,0.000000e+00) 1 1 ON 4
eC_5 (2.996529e-01,0.000000e+00) 1 1 ON 5
eC_6 (3.618872e-01,0.000000e+00) 1 1 ON 6
eC_7 (3.632020e-01,0.000000e+00) 1 1 ON 7
eC_8 (1.806446e-01,0.000000e+00) 1 1 ON 8
eC_9 (2.469864e-02,0.000000e+00) 1 1 ON 9
Radial function for element: N - e
Number of parameters: 10
Cusp: 0
Cutoff radius: 10
Name Value Type Recompute Use Index
---- ---------------------------- ---- --------- --- -----
eN_0 (-1.130653e+00,0.000000e+00) 1 1 ON 0
eN_1 (-8.410557e-01,0.000000e+00) 1 1 ON 1
eN_2 (-3.885257e-01,0.000000e+00) 1 1 ON 2
eN_3 (-2.958499e-02,0.000000e+00) 1 1 ON 3
eN_4 (1.927348e-01,0.000000e+00) 1 1 ON 4
eN_5 (3.788962e-01,0.000000e+00) 1 1 ON 5
eN_6 (5.181950e-01,0.000000e+00) 1 1 ON 6
eN_7 (6.060955e-01,0.000000e+00) 1 1 ON 7
eN_8 (4.846685e-01,0.000000e+00) 1 1 ON 8
eN_9 (1.689172e-01,0.000000e+00) 1 1 ON 9
Adding psi0 TrialWaveFunction to the pool
Hamiltonian and observables
---------------------------
Name: h0
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
Coulomb Potential
-----------------
Name: ElecElec Type: AA PBC: no
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Coulomb Potential
-----------------
Name: IonIon Type: AA PBC: no
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
Pseudo Potential
----------------
Name: PseudoPot Wavefunction : psi0
Adding pseudopotential for C
Linear grid ri=0 rf=10 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
Assuming Hartree unit
l-local setting found in pseudopotential file and used.
Number of angular momentum channels 2
Maximum angular momentum channel (Lmax) 1
Creating a Linear Grid Rmax=1.405
Using global grid with delta = 0.001
Making L=1 a local potential with a radial cutoff of 9.999
Quadrature Nrule: 4
Non-local pseudopotential parameters
Maximum angular momentum = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 1.405
Number of spherical integration grid points = 12
Spherical grid and weights:
1 0 0 0.08333333333
-1 1.224646799e-16 0 0.08333333333
0.4472135955 0.894427191 0 0.08333333333
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
0.4472135955 0.2763932023 0.8506508084 0.08333333333
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
Maximum cutoff radius 1.405
Adding pseudopotential for N
Linear grid ri=0 rf=10 npts = 10001
ECPComponentBuilder::buildSemiLocalAndLocal
WARNING Nrule was not determined from qmcpack input or pseudopotential file. Setting sensible default.
Assuming Hartree unit
l-local setting found in pseudopotential file and used.
Number of angular momentum channels 2
Maximum angular momentum channel (Lmax) 1
Creating a Linear Grid Rmax=1.325
Using global grid with delta = 0.001
Making L=1 a local potential with a radial cutoff of 9.999
Quadrature Nrule: 4
Non-local pseudopotential parameters
Maximum angular momentum = 0
Number of non-local channels = 1
l(0)=0
Cutoff radius = 1.325
Number of spherical integration grid points = 12
Spherical grid and weights:
1 0 0 0.08333333333
-1 1.224646799e-16 0 0.08333333333
0.4472135955 0.894427191 0 0.08333333333
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
0.4472135955 0.2763932023 0.8506508084 0.08333333333
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
Maximum cutoff radius 1.325
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
Using NonLocalECP potential
Maximum grid on a sphere for NonLocalECPotential: 12
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
HamFac forceBase mode acforce
Adding Assaraf-Caffarel total force.
ACForce is not using space warp
QMCHamiltonian::addOperator ac to auxH
QMCHamiltonian::addOperatorType added type Force named ac
QMCHamiltonian::add2WalkerProperty added
29 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize 0 ParticleSets.
Initialization Execution time = 0.06014 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 9 particles : u(5) d(4)
u -5.5936725000e-01 -2.6942464000e-01 1.4459603000e-01
u 1.9146719000e-01 1.4028798300e+00 6.3931251000e-01
u 1.1480591500e+00 -5.2057335000e-01 3.4962110700e+00
u 2.8293870000e-01 -1.0273952000e-01 1.7070210000e-02
u 6.0626935000e-01 -2.5538121000e-01 1.7575074000e+00
d -4.7405939000e-01 5.9523171000e-01 -5.9778601000e-01
d 3.1506610000e-02 -2.7343474000e-01 5.6279442000e-01
d -1.3264802500e+00 9.7022600000e-03 2.2694424200e+00
d 2.4294428600e+00 6.4884151000e-01 1.8750528800e+00
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
ParticleSet 'ion0' contains 2 particles : C(1) N(1)
C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
N 0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAB source=e
IonIon CoulombAA source/target ion0
LocalECP LocalECPotential: ion0
NonLocalECP NonLocalECPotential: ion0
=========================================================
Start VMC
File Root vmc.legacy.s000 append = no
=========================================================
Resetting walkers
Adding 1 walkers to 0 existing sets
Total number of walkers: 1.0000000000e+00
Total weight: 1.0000000000e+00
Resetting Properties of the walkers 1 x 38
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e-01
blocks = 5
steps = 1
substeps = 5
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 1
stepsbetweensamples = 6
<parameter name="blocks">5</parameter>
<parameter name="blocks_between_recompute">10</parameter>
<parameter name="check_properties">100</parameter>
<parameter name="checkproperties">100</parameter>
<parameter name="current">0</parameter>
<parameter name="dmcwalkersperthread">0.0000000000e+00</parameter>
<parameter name="max_seconds">360000</parameter>
<parameter name="maxcpusecs">360000</parameter>
<parameter name="record_configs">0</parameter>
<parameter name="record_walkers">6</parameter>
<parameter name="recordconfigs">0</parameter>
<parameter name="recordwalkers">6</parameter>
<parameter name="samples">0.0000000000e+00</parameter>
<parameter name="samplesperthread">0.0000000000e+00</parameter>
<parameter name="spinmass">1.0000000000e+00</parameter>
<parameter name="steps">1</parameter>
<parameter name="stepsbetweensamples">6</parameter>
<parameter name="store_configs">0</parameter>
<parameter name="storeconfigs">0</parameter>
<parameter name="sub_steps">5</parameter>
<parameter name="substeps">5</parameter>
<parameter name="tau">5.0000000000e-01</parameter>
<parameter name="time_step">5.0000000000e-01</parameter>
<parameter name="timestep">5.0000000000e-01</parameter>
<parameter name="use_drift">yes</parameter>
<parameter name="usedrift">yes</parameter>
<parameter name="walkers">1</parameter>
<parameter name="warmup_steps">10</parameter>
<parameter name="warmupsteps">10</parameter>
DumpConfig==true Configurations are dumped to config.h5 with a period of 5 blocks
Walker Samples are dumped every 6 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
Initial partition of walkers 0 1
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1
Using Locality Approximation
========================================================================
--- Memory usage report : Memory Usage after the buffer registration ---
========================================================================
Available memory on node 0, free + buffers : 2600170 MiB
Memory footprint by rank 0 on node 0 : 24 MiB
========================================================================
Anonymous Buffer size per walker : 21632 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.5
reference energy = -15.3393
reference variance = 0.0830525
====================================================
QMC Execution time = 6.6903e-01 secs
Total Execution time = 6.7148e-01 secs
=========================================================
A new xml input file : vmc.legacy.s000.cont.xml
Use --enable-timers=<value> command line option to increase or decrease level of timing information
Stack timer profile
Timer Inclusive_time Exclusive_time Calls Time_per_call
Total 0.7317 0.0001 1 0.731687285
Startup 0.0602 0.0602 1 0.060193879
VMC 0.6714 0.6714 1 0.671352092
QMCPACK execution completed successfully

6
tests/estimator/acforce/qmc-ref/vmc.legacy.s000.scalar.dat Normal file
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@ -0,0 +1,6 @@
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP ACForce_hf_0_0 ACForce_pulay_0_0 ACForce_Ewfgrad_0_0 ACForce_wfgrad_0_0 ACForce_hf_0_1 ACForce_pulay_0_1 ACForce_Ewfgrad_0_1 ACForce_wfgrad_0_1 ACForce_hf_0_2 ACForce_pulay_0_2 ACForce_Ewfgrad_0_2 ACForce_wfgrad_0_2 ACForce_hf_1_0 ACForce_pulay_1_0 ACForce_Ewfgrad_1_0 ACForce_wfgrad_1_0 ACForce_hf_1_1 ACForce_pulay_1_1 ACForce_Ewfgrad_1_1 ACForce_wfgrad_1_1 ACForce_hf_1_2 ACForce_pulay_1_2 ACForce_Ewfgrad_1_2 ACForce_wfgrad_1_2 BlockWeight BlockCPU AcceptRatio
0 -1.5155477093e+01 2.2983482894e+02 -2.7111026254e+01 1.1955549161e+01 1.7446609016e+01 9.6214045316e+00 -5.5173927905e+01 9.9488810319e-01 4.4924591520e-01 -3.0770984066e-01 4.1082674997e+00 -2.8394474151e-01 -5.6577788476e-01 8.1642900884e-01 -7.2965325084e+00 4.8026393924e-01 3.9562596246e+00 2.0147755810e-01 1.7243276678e+01 -1.1419320679e+00 -5.5236139270e+00 6.0106219466e+00 -2.2720824287e+00 1.3124129282e-01 -4.9654040975e+00 4.8931156525e+00 -2.1099084202e+00 1.4078928443e-01 -6.1159646599e+00 1.3814561554e+00 -3.1700792133e+01 2.1043683244e+00 1.6000000000e+01 1.2708397917e-01 6.7638888889e-01
1 -1.5340579369e+01 2.3559238132e+02 -3.0177148719e+01 1.4836569350e+01 1.8710273633e+01 9.6214045316e+00 -6.0434600773e+01 1.9257738891e+00 -1.4159843601e+00 9.4716227062e-01 2.0669210043e-02 -8.4574797716e-03 -8.4104231962e-01 1.1892436740e+00 -4.3988113164e+00 2.9072253816e-01 8.7267119530e+00 -4.2084792734e+00 3.0288444714e+01 -1.9549044401e+00 1.2832580544e+00 -4.0763939752e-01 4.9204233286e+00 -3.1541359365e-01 -8.8274826566e+00 8.2495691097e+00 -6.5241838005e+00 4.0195707999e-01 -1.4511115919e+01 1.0936875273e+01 -3.1512032735e+01 2.0406716829e+00 1.6000000000e+01 1.5487041765e-01 6.6111111111e-01
2 -1.5423955255e+01 2.3805111524e+02 -2.5583020504e+01 1.0159065249e+01 1.8041091036e+01 9.6214045316e+00 -5.4764712542e+01 1.5191964697e+00 -1.0550753957e+00 1.0825439410e+00 1.8358841317e+00 -1.2306379607e-01 1.1843577145e+00 -7.8883926485e-01 1.7878916835e+00 -1.4863705334e-01 7.3529044356e+00 -2.9713159631e+00 3.0463857404e+01 -1.9800735850e+00 -1.4586276201e+00 1.9725994564e+00 -2.5944596067e+00 1.5411072684e-01 -1.4614714642e+00 1.1674691503e+00 2.1668096657e+00 -1.6875249194e-01 -3.6876357286e+00 -1.1081912920e+00 -2.9663519719e+01 1.9310902981e+00 1.6000000000e+01 1.3368736036e-01 6.4583333333e-01
3 -1.5330816816e+01 2.3533679315e+02 -2.6749050792e+01 1.1418233976e+01 1.9314507192e+01 9.6214045316e+00 -5.8430002514e+01 2.7450399992e+00 -9.4501426609e-02 5.8642644580e-01 3.0847435862e+00 -2.1721794682e-01 5.2270594931e-01 -6.1078429546e-01 1.8855396467e+00 -1.0890603203e-01 5.8862823547e+00 -2.6776846912e+00 3.2630871763e+01 -2.1103226654e+00 1.7498851941e-01 -3.0443294543e-01 2.5184557468e+00 -1.8286156069e-01 2.0730261033e-01 -4.1710134918e-01 8.1968700649e+00 -5.1973226705e-01 -4.2778413828e+00 1.2522035055e-01 -2.9878733976e+01 1.9431287624e+00 1.6000000000e+01 1.3821257984e-01 6.3194444444e-01
4 -1.5586292800e+01 2.4463979614e+02 -2.8321193825e+01 1.2734901025e+01 1.8173940566e+01 9.6214045316e+00 -5.7966334898e+01 1.8497959759e+00 -1.3468632149e+00 1.8412043272e+00 -4.2095283359e+00 3.0004600095e-01 -9.3567447483e-01 1.2938723402e+00 2.3852191199e+00 -1.8114010291e-01 4.2645773115e+00 9.6471490951e-01 2.4541551533e+01 -1.5614748618e+00 -3.3293300897e+01 3.4482970057e+01 -8.1704406106e+00 3.3676305176e-01 -3.8871860506e+01 4.3633586930e+01 -1.7346902278e+01 8.3752812817e-01 -5.1155491051e+01 5.1114192274e+01 -4.6648162310e+01 2.6949237554e+00 1.6000000000e+01 1.4613772093e-01 6.5833333333e-01

540
tests/estimator/acforce/vmc.fast.in.xml Normal file
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@ -0,0 +1,540 @@
<?xml version="1.0"?>
<simulation>
<project id="vmc" series="0">
<application name="qmcpack" role="molecu" class="serial" version="1.0"/>
</project>
<random seed="1"/>
<qmcsystem>
<simulationcell>
<parameter name="bconds">
n n n
</parameter>
</simulationcell>
<particleset name="ion0" size="2">
<group name="C">
<parameter name="charge">4</parameter>
<parameter name="valence">2</parameter>
<parameter name="atomicnumber">6</parameter>
</group>
<group name="N">
<parameter name="charge">5</parameter>
<parameter name="valence">3</parameter>
<parameter name="atomicnumber">7</parameter>
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
C N
</attrib>
</particleset>
<particleset name="e">
<group name="u" size="5">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
-0.55936725 -0.26942464 0.14459603
0.19146719 1.40287983 0.63931251
1.14805915 -0.52057335 3.49621107
0.28293870 -0.10273952 0.01707021
0.60626935 -0.25538121 1.75750740
</attrib>
</group>
<group name="d" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
-0.47405939 0.59523171 -0.59778601
0.03150661 -0.27343474 0.56279442
-1.32648025 0.00970226 2.26944242
2.42944286 0.64884151 1.87505288
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="C00" n="0" l="0" type="Gaussian">
<radfunc exponent="1.307359400000e+01" contraction="5.158299799000e-03"/>
<radfunc exponent="6.541187000000e+00" contraction="6.034239764300e-02"/>
<radfunc exponent="4.573411000000e+00" contraction="-1.978470922720e-01"/>
<radfunc exponent="1.637494000000e+00" contraction="-8.103399683500e-02"/>
<radfunc exponent="8.192970000000e-01" contraction="2.321725909310e-01"/>
<radfunc exponent="4.099240000000e-01" contraction="2.914642886150e-01"/>
<radfunc exponent="2.313000000000e-01" contraction="4.336404830610e-01"/>
<radfunc exponent="1.026190000000e-01" contraction="2.131939916720e-01"/>
<radfunc exponent="5.134400000000e-02" contraction="4.984799805000e-03"/>
</basisGroup>
<basisGroup rid="C10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.278520000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="C21" n="2" l="1" type="Gaussian">
<radfunc exponent="9.934169000000e+00" contraction="2.090759920900e-02"/>
<radfunc exponent="3.886955000000e+00" contraction="5.726979783500e-02"/>
<radfunc exponent="1.871016000000e+00" contraction="1.122681957550e-01"/>
<radfunc exponent="9.357570000000e-01" contraction="2.130081919460e-01"/>
<radfunc exponent="4.680030000000e-01" contraction="2.835814892780e-01"/>
<radfunc exponent="2.394730000000e-01" contraction="3.011206886150e-01"/>
<radfunc exponent="1.170630000000e-01" contraction="2.016933923740e-01"/>
<radfunc exponent="5.854700000000e-02" contraction="4.535749828500e-02"/>
<radfunc exponent="2.928100000000e-02" contraction="2.977499887000e-03"/>
</basisGroup>
<basisGroup rid="C31" n="3" l="1" type="Gaussian">
<radfunc exponent="1.491610000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="C42" n="4" l="2" type="Gaussian">
<radfunc exponent="5.611600000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="N" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="N00" n="0" l="0" type="Gaussian">
<radfunc exponent="4.269382200000e+01" contraction="-9.356999200000e-04"/>
<radfunc exponent="1.996320700000e+01" contraction="6.329499456000e-03"/>
<radfunc exponent="9.334597100000e+00" contraction="1.050379909700e-02"/>
<radfunc exponent="4.927818700000e+00" contraction="-1.653734857890e-01"/>
<radfunc exponent="2.040920000000e+00" contraction="-5.351999540000e-04"/>
<radfunc exponent="9.670800000000e-01" contraction="2.452062789290e-01"/>
<radfunc exponent="4.761310000000e-01" contraction="4.582127606250e-01"/>
<radfunc exponent="2.114430000000e-01" contraction="3.641223687110e-01"/>
<radfunc exponent="9.886900000000e-02" contraction="6.204059466900e-02"/>
</basisGroup>
<basisGroup rid="N10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.751230000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="N21" n="2" l="1" type="Gaussian">
<radfunc exponent="1.892587100000e+01" contraction="7.350499673000e-03"/>
<radfunc exponent="9.225603000000e+00" contraction="2.928439869500e-02"/>
<radfunc exponent="4.581431000000e+00" contraction="6.521679709500e-02"/>
<radfunc exponent="2.300164000000e+00" contraction="1.405152937400e-01"/>
<radfunc exponent="1.154825000000e+00" contraction="2.328187896280e-01"/>
<radfunc exponent="5.820390000000e-01" contraction="2.989555866820e-01"/>
<radfunc exponent="2.905350000000e-01" contraction="2.802506875160e-01"/>
<radfunc exponent="1.458670000000e-01" contraction="1.527994931930e-01"/>
<radfunc exponent="7.323400000000e-02" contraction="3.554749841600e-02"/>
</basisGroup>
<basisGroup rid="N31" n="3" l="1" type="Gaussian">
<radfunc exponent="2.230420000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="N42" n="4" l="2" type="Gaussian">
<radfunc exponent="8.320580000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
</basisset>
<sposet basisset="LCAOBSet" name="spo-up" size="14">
<occupation mode="ground"/>
<coefficient size="26" id="updetC">
5.92498000000000e-01 -7.11710000000000e-02 0.00000000000000e+00 0.00000000000000e+00
3.50367000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -5.87140000000000e-02
-1.34610000000000e-02 -1.34610000000000e-02 2.69230000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 7.44664000000000e-01 -3.36583000000000e-01
0.00000000000000e+00 0.00000000000000e+00 -2.88003000000000e-01 0.00000000000000e+00
0.00000000000000e+00 1.97031000000000e-01 -9.95900000000000e-03 -9.95900000000000e-03
1.99180000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-4.99991000000000e-01 7.76660000000000e-02 0.00000000000000e+00 0.00000000000000e+00
-1.58300000000000e-01 0.00000000000000e+00 0.00000000000000e+00 4.57610000000000e-02
2.66600000000000e-03 2.66600000000000e-03 -5.33200000000000e-03 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 5.35597000000000e-01 2.38923000000000e-01
0.00000000000000e+00 0.00000000000000e+00 7.01343000000000e-01 0.00000000000000e+00
0.00000000000000e+00 -9.85890000000000e-02 1.29900000000000e-02 1.29900000000000e-02
-2.59790000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 6.23277000000000e-01 0.00000000000000e+00
0.00000000000000e+00 -7.82620000000000e-02 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
4.49590000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
6.46770000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.98220000000000e-02
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -4.27340000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 6.23277000000000e-01
0.00000000000000e+00 0.00000000000000e+00 -7.82620000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 4.49590000000000e-02 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 6.46770000000000e-01 0.00000000000000e+00 0.00000000000000e+00
-2.98220000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -4.27340000000000e-02
-6.00737000000000e-01 -1.78800000000000e-03 0.00000000000000e+00 0.00000000000000e+00
7.96054000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -8.73480000000000e-02
8.24500000000000e-03 8.24500000000000e-03 -1.64900000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 1.24165000000000e-01 -2.52179000000000e-01
0.00000000000000e+00 0.00000000000000e+00 -3.29025000000000e-01 0.00000000000000e+00
0.00000000000000e+00 1.10489000000000e-01 -6.90100000000000e-03 -6.90100000000000e-03
1.38030000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 5.84313000000000e-01 0.00000000000000e+00
0.00000000000000e+00 5.18909000000000e-01 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-8.04770000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-5.74573000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -4.17259000000000e-01
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -7.93700000000000e-03 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 5.84313000000000e-01
0.00000000000000e+00 0.00000000000000e+00 5.18909000000000e-01 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 -8.04770000000000e-02 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 -5.74573000000000e-01 0.00000000000000e+00 0.00000000000000e+00
-4.17259000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -7.93700000000000e-03
-1.70834000000000e-01 4.05664000000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.71497000000000e-01 0.00000000000000e+00 0.00000000000000e+00 2.60599100000000e+00
-8.57300000000000e-03 -8.57300000000000e-03 1.71460000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -3.04255000000000e-01 -3.94997000000000e+00
0.00000000000000e+00 0.00000000000000e+00 9.32750000000000e-02 0.00000000000000e+00
0.00000000000000e+00 1.22845500000000e+00 3.67740000000000e-02 3.67740000000000e-02
-7.35480000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-8.56684000000000e-01 1.96048200000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.13794600000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.03479200000000e+00
-2.34070000000000e-02 -2.34070000000000e-02 4.68140000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 7.17650000000000e-02 -8.28252000000000e-01
0.00000000000000e+00 0.00000000000000e+00 -2.20113000000000e-01 0.00000000000000e+00
0.00000000000000e+00 9.34297000000000e-01 3.67020000000000e-02 3.67020000000000e-02
-7.34030000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.44840800000000e+00
0.00000000000000e+00 0.00000000000000e+00 1.74791100000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 1.81880000000000e-02 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 -4.11740000000000e-02 0.00000000000000e+00 0.00000000000000e+00
-3.29710000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 8.91080000000000e-02
0.00000000000000e+00 0.00000000000000e+00 -1.44840800000000e+00 0.00000000000000e+00
0.00000000000000e+00 1.74791100000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.81880000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-4.11740000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -3.29710000000000e-02
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 8.91080000000000e-02 0.00000000000000e+00
7.60343000000000e-01 -2.22498200000000e+00 0.00000000000000e+00 0.00000000000000e+00
-2.16250000000000e-02 0.00000000000000e+00 0.00000000000000e+00 -9.62944000000000e-01
2.10069000000000e-01 2.10069000000000e-01 -4.20137000000000e-01 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -1.50143900000000e+00 3.33505500000000e+00
0.00000000000000e+00 0.00000000000000e+00 -7.50582000000000e-01 0.00000000000000e+00
0.00000000000000e+00 5.72778000000000e-01 -1.11917000000000e-01 -1.11917000000000e-01
2.23835000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 2.15867000000000e-01 0.00000000000000e+00
0.00000000000000e+00 -7.82817000000000e-01 0.00000000000000e+00 0.00000000000000e+00
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<sposet basisset="LCAOBSet" name="spo-dn" size="14">
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0.00000000000000e+00 0.00000000000000e+00 -0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 -8.70987000000000e-01 8.70987000000000e-01
-0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 7.68428000000000e-01
0.00000000000000e+00 0.00000000000000e+00 -1.58670000000000e-02 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 9.23262000000000e-01 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 -2.96636000000000e-01 0.00000000000000e+00 0.00000000000000e+00
-4.56970000000000e-01 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1.27958400000000e+00
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0.00000000000000e+00 -1.58670000000000e-02 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 1.27958400000000e+00 0.00000000000000e+00
2.91660000000000e-02 -1.36489300000000e+00 0.00000000000000e+00 0.00000000000000e+00
1.08017800000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.10172000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -3.17932900000000e+00 3.96220800000000e+00
0.00000000000000e+00 0.00000000000000e+00 1.57976600000000e+00 0.00000000000000e+00
0.00000000000000e+00 -1.96401900000000e+00 -9.21400000000000e-03 -9.21400000000000e-03
1.84270000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-4.25915700000000e+00 -1.36543900000000e+00 0.00000000000000e+00 0.00000000000000e+00
-2.06573900000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.12930300000000e+00
2.87518000000000e-01 2.87518000000000e-01 -5.75036000000000e-01 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 2.67489000000000e-01 5.23199800000000e+00
0.00000000000000e+00 0.00000000000000e+00 -7.62549000000000e-01 0.00000000000000e+00
0.00000000000000e+00 -2.49566300000000e+00 -6.28613000000000e-01 -6.28613000000000e-01
1.25722600000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</sposet>
<slaterdeterminant>
<determinant id="det_up" sposet="spo-up" size="5"/>
<determinant id="det_down" sposet="spo-dn" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
<correlation rcut="10" size="10" speciesA="u" speciesB="u">
<coefficients id="uu" type="Array"> 0.3376320207 0.1624731594 0.04351990586 -0.04035806887 -0.09603443292 -0.1304825426 -0.1519114572 -0.158184365 -0.1434888111 -0.08433161461</coefficients>
</correlation>
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
<coefficients id="ud" type="Array"> 0.5214318759 0.2176056361 0.05294951173 -0.05134926588 -0.1203808646 -0.1636807787 -0.187475585 -0.19339853 -0.1696531859 -0.1025787372</coefficients>
</correlation>
</jastrow>
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
<correlation rcut="10" size="10" cusp="0" elementType="C">
<coefficients id="eC" type="Array"> -0.6838408439 -0.5121350596 -0.2169132254 0.02112267216 0.163296011 0.2996529156 0.361887233 0.3632019981 0.1806446108 0.02469864308</coefficients>
</correlation>
<correlation rcut="10" size="10" cusp="0" elementType="N">
<coefficients id="eN" type="Array"> -1.130652813 -0.8410557035 -0.3885256601 -0.02958499233 0.1927347766 0.3788961811 0.518195013 0.6060955141 0.4846685151 0.1689171729</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched">
<pseudo elementType="C" href="C.ccECP.xml"/>
<pseudo elementType="N" href="N.ccECP.xml"/>
</pairpot>
<estimator type="Force" name="ac" mode="acforce" source="ion0" target="e" fast_derivatives="yes"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp" checkpoint="0">
<parameter name="walkers" > 1 </parameter>
<parameter name="warmupSteps" > 10 </parameter>
<parameter name="blocks" > 5 </parameter>
<parameter name="steps" > 1 </parameter>
<parameter name="subSteps" > 5 </parameter>
<parameter name="timestep" > 0.5 </parameter>
<parameter name="useDrift" > yes </parameter>
</qmc>
</simulation>

540
tests/estimator/acforce/vmc.legacy.in.xml Normal file
View File

@ -0,0 +1,540 @@
<?xml version="1.0"?>
<simulation>
<project id="vmc" series="0">
<application name="qmcpack" role="molecu" class="serial" version="1.0"/>
</project>
<random seed="1"/>
<qmcsystem>
<simulationcell>
<parameter name="bconds">
n n n
</parameter>
</simulationcell>
<particleset name="ion0" size="2">
<group name="C">
<parameter name="charge">4</parameter>
<parameter name="valence">2</parameter>
<parameter name="atomicnumber">6</parameter>
</group>
<group name="N">
<parameter name="charge">5</parameter>
<parameter name="valence">3</parameter>
<parameter name="atomicnumber">7</parameter>
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 0.0000000000e+00 2.0786985865e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
C N
</attrib>
</particleset>
<particleset name="e">
<group name="u" size="5">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
-0.55936725 -0.26942464 0.14459603
0.19146719 1.40287983 0.63931251
1.14805915 -0.52057335 3.49621107
0.28293870 -0.10273952 0.01707021
0.60626935 -0.25538121 1.75750740
</attrib>
</group>
<group name="d" size="4">
<parameter name="charge">-1</parameter>
<attrib name="position" datatype="posArray">
-0.47405939 0.59523171 -0.59778601
0.03150661 -0.27343474 0.56279442
-1.32648025 0.00970226 2.26944242
2.42944286 0.64884151 1.87505288
</attrib>
</group>
</particleset>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
<basisset name="LCAOBSet">
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="C00" n="0" l="0" type="Gaussian">
<radfunc exponent="1.307359400000e+01" contraction="5.158299799000e-03"/>
<radfunc exponent="6.541187000000e+00" contraction="6.034239764300e-02"/>
<radfunc exponent="4.573411000000e+00" contraction="-1.978470922720e-01"/>
<radfunc exponent="1.637494000000e+00" contraction="-8.103399683500e-02"/>
<radfunc exponent="8.192970000000e-01" contraction="2.321725909310e-01"/>
<radfunc exponent="4.099240000000e-01" contraction="2.914642886150e-01"/>
<radfunc exponent="2.313000000000e-01" contraction="4.336404830610e-01"/>
<radfunc exponent="1.026190000000e-01" contraction="2.131939916720e-01"/>
<radfunc exponent="5.134400000000e-02" contraction="4.984799805000e-03"/>
</basisGroup>
<basisGroup rid="C10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.278520000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="C21" n="2" l="1" type="Gaussian">
<radfunc exponent="9.934169000000e+00" contraction="2.090759920900e-02"/>
<radfunc exponent="3.886955000000e+00" contraction="5.726979783500e-02"/>
<radfunc exponent="1.871016000000e+00" contraction="1.122681957550e-01"/>
<radfunc exponent="9.357570000000e-01" contraction="2.130081919460e-01"/>
<radfunc exponent="4.680030000000e-01" contraction="2.835814892780e-01"/>
<radfunc exponent="2.394730000000e-01" contraction="3.011206886150e-01"/>
<radfunc exponent="1.170630000000e-01" contraction="2.016933923740e-01"/>
<radfunc exponent="5.854700000000e-02" contraction="4.535749828500e-02"/>
<radfunc exponent="2.928100000000e-02" contraction="2.977499887000e-03"/>
</basisGroup>
<basisGroup rid="C31" n="3" l="1" type="Gaussian">
<radfunc exponent="1.491610000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="C42" n="4" l="2" type="Gaussian">
<radfunc exponent="5.611600000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="N" normalized="no">
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
<basisGroup rid="N00" n="0" l="0" type="Gaussian">
<radfunc exponent="4.269382200000e+01" contraction="-9.356999200000e-04"/>
<radfunc exponent="1.996320700000e+01" contraction="6.329499456000e-03"/>
<radfunc exponent="9.334597100000e+00" contraction="1.050379909700e-02"/>
<radfunc exponent="4.927818700000e+00" contraction="-1.653734857890e-01"/>
<radfunc exponent="2.040920000000e+00" contraction="-5.351999540000e-04"/>
<radfunc exponent="9.670800000000e-01" contraction="2.452062789290e-01"/>
<radfunc exponent="4.761310000000e-01" contraction="4.582127606250e-01"/>
<radfunc exponent="2.114430000000e-01" contraction="3.641223687110e-01"/>
<radfunc exponent="9.886900000000e-02" contraction="6.204059466900e-02"/>
</basisGroup>
<basisGroup rid="N10" n="1" l="0" type="Gaussian">
<radfunc exponent="1.751230000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="N21" n="2" l="1" type="Gaussian">
<radfunc exponent="1.892587100000e+01" contraction="7.350499673000e-03"/>
<radfunc exponent="9.225603000000e+00" contraction="2.928439869500e-02"/>
<radfunc exponent="4.581431000000e+00" contraction="6.521679709500e-02"/>
<radfunc exponent="2.300164000000e+00" contraction="1.405152937400e-01"/>
<radfunc exponent="1.154825000000e+00" contraction="2.328187896280e-01"/>
<radfunc exponent="5.820390000000e-01" contraction="2.989555866820e-01"/>
<radfunc exponent="2.905350000000e-01" contraction="2.802506875160e-01"/>
<radfunc exponent="1.458670000000e-01" contraction="1.527994931930e-01"/>
<radfunc exponent="7.323400000000e-02" contraction="3.554749841600e-02"/>
</basisGroup>
<basisGroup rid="N31" n="3" l="1" type="Gaussian">
<radfunc exponent="2.230420000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
<basisGroup rid="N42" n="4" l="2" type="Gaussian">
<radfunc exponent="8.320580000000e-01" contraction="1.000000000000e+00"/>
</basisGroup>
</atomicBasisSet>
</basisset>
<sposet basisset="LCAOBSet" name="spo-up" size="14">
<occupation mode="ground"/>
<coefficient size="26" id="updetC">
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3.50367000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -5.87140000000000e-02
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0.00000000000000e+00 0.00000000000000e+00 7.44664000000000e-01 -3.36583000000000e-01
0.00000000000000e+00 0.00000000000000e+00 -2.88003000000000e-01 0.00000000000000e+00
0.00000000000000e+00 1.97031000000000e-01 -9.95900000000000e-03 -9.95900000000000e-03
1.99180000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-4.99991000000000e-01 7.76660000000000e-02 0.00000000000000e+00 0.00000000000000e+00
-1.58300000000000e-01 0.00000000000000e+00 0.00000000000000e+00 4.57610000000000e-02
2.66600000000000e-03 2.66600000000000e-03 -5.33200000000000e-03 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 5.35597000000000e-01 2.38923000000000e-01
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0.00000000000000e+00 -9.85890000000000e-02 1.29900000000000e-02 1.29900000000000e-02
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0.00000000000000e+00 0.00000000000000e+00 6.23277000000000e-01 0.00000000000000e+00
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4.49590000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
6.46770000000000e-01 0.00000000000000e+00 0.00000000000000e+00 -2.98220000000000e-02
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<sposet basisset="LCAOBSet" name="spo-dn" size="14">
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1.84270000000000e-02 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
-4.25915700000000e+00 -1.36543900000000e+00 0.00000000000000e+00 0.00000000000000e+00
-2.06573900000000e+00 0.00000000000000e+00 0.00000000000000e+00 -1.12930300000000e+00
2.87518000000000e-01 2.87518000000000e-01 -5.75036000000000e-01 0.00000000000000e+00
0.00000000000000e+00 0.00000000000000e+00 2.67489000000000e-01 5.23199800000000e+00
0.00000000000000e+00 0.00000000000000e+00 -7.62549000000000e-01 0.00000000000000e+00
0.00000000000000e+00 -2.49566300000000e+00 -6.28613000000000e-01 -6.28613000000000e-01
1.25722600000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
</coefficient>
</sposet>
<slaterdeterminant>
<determinant id="det_up" sposet="spo-up" size="5"/>
<determinant id="det_down" sposet="spo-dn" size="4"/>
</slaterdeterminant>
</determinantset>
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes" gpu="no">
<correlation rcut="10" size="10" speciesA="u" speciesB="u">
<coefficients id="uu" type="Array"> 0.3376320207 0.1624731594 0.04351990586 -0.04035806887 -0.09603443292 -0.1304825426 -0.1519114572 -0.158184365 -0.1434888111 -0.08433161461</coefficients>
</correlation>
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
<coefficients id="ud" type="Array"> 0.5214318759 0.2176056361 0.05294951173 -0.05134926588 -0.1203808646 -0.1636807787 -0.187475585 -0.19339853 -0.1696531859 -0.1025787372</coefficients>
</correlation>
</jastrow>
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
<correlation rcut="10" size="10" cusp="0" elementType="C">
<coefficients id="eC" type="Array"> -0.6838408439 -0.5121350596 -0.2169132254 0.02112267216 0.163296011 0.2996529156 0.361887233 0.3632019981 0.1806446108 0.02469864308</coefficients>
</correlation>
<correlation rcut="10" size="10" cusp="0" elementType="N">
<coefficients id="eN" type="Array"> -1.130652813 -0.8410557035 -0.3885256601 -0.02958499233 0.1927347766 0.3788961811 0.518195013 0.6060955141 0.4846685151 0.1689171729</coefficients>
</correlation>
</jastrow>
</wavefunction>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml" algorithm="non-batched">
<pseudo elementType="C" href="C.ccECP.xml"/>
<pseudo elementType="N" href="N.ccECP.xml"/>
</pairpot>
<estimator type="Force" name="ac" mode="acforce" source="ion0" target="e" fast_derivatives="no"/>
</hamiltonian>
</qmcsystem>
<qmc method="vmc" move="pbyp" checkpoint="0">
<parameter name="walkers" > 1 </parameter>
<parameter name="warmupSteps" > 10 </parameter>
<parameter name="blocks" > 5 </parameter>
<parameter name="steps" > 1 </parameter>
<parameter name="subSteps" > 5 </parameter>
<parameter name="timestep" > 0.5 </parameter>
<parameter name="useDrift" > yes </parameter>
</qmc>
</simulation>