mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
1.1 KiB
Plaintext
34 lines
1.1 KiB
Plaintext
/*! \page dev_psi Trial Wave Functions
|
|
|
|
Each <c>wavefunction</c> XML element defines a trial wavefunction generally expressed as
|
|
\f[
|
|
\Psi_T({\bf R})=\Pi_k\Psi_k
|
|
\f]
|
|
and WaveFunctionFactory processes the child nodes to add orbital components:
|
|
\code
|
|
<wavefunction name="psi0" target="e">
|
|
<jastrow name="J1" type="OneBody" function="bspline" source="ion0"/>
|
|
<jastrow name="J2" type="TwoBody" function="bspline" source="e"/>
|
|
<determinantset>
|
|
</determinantset>
|
|
</wavefunction>
|
|
\endcode
|
|
The <c>wavefunction\@target</c> associates the trial wavefunction with the quantum
|
|
particle set, "e", and their positions \f${\bf R}\f$.
|
|
Note that there can be several <c>wavefunction</c> and the <c>name</c> and
|
|
<c>target</c> are used to distinguish them. The scoping works so that there is no need to provide target for
|
|
each orbital.
|
|
|
|
Internally, the log form of the trial wavefunction is used as
|
|
\f[
|
|
\ln \Psi_T({\bf R})=\sum_k\ln\Psi_k
|
|
\f]
|
|
where \f$\Psi_k\f$ are derived classes from OrbitalBase.
|
|
|
|
|
|
\subpage dev_jastrow
|
|
|
|
\subpage einsplinebuilder
|
|
*/
|
|
|