Commit 86af121e by Francois Gygi

Modified polarization options. Added OFF and MLWF_REF_Q


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1613 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 6d606120
......@@ -43,15 +43,16 @@ class ElectricEnthalpy
Sample& s_;
Wavefunction& wf_;
Wavefunction dwf_;
Wavefunction* dwf_;
SlaterDet& sd_;
const Context& ctxt_;
const Context& vctxt_;
bool onpe0_;
bool finite_field_;
Basis* vbasis_;
enum { berry, mlwf, mlwf_ref } pol_type_;
enum { off, berry, mlwf, mlwf_ref, mlwf_ref_q } pol_type_;
bool compute_quadrupole_;
// electric field
......@@ -66,7 +67,7 @@ class ElectricEnthalpy
ComplexMatrix* smat_[3];
// total, ionic and electronic part of macroscopic polarization
D3vector polarization_, polarization_ion_, polarization_elec_;
D3vector polarization_total_, polarization_ion_, polarization_elec_;
// polarization energy
double energy_;
......@@ -83,7 +84,7 @@ class ElectricEnthalpy
mutable TimerMap tmap;
D3vector e_field(void) const { return e_field_; }
D3vector polarization(void) const { return polarization_; }
D3vector polarization(void) const { return polarization_total_; }
D3vector polarization_ion(void) const { return polarization_ion_; }
D3vector polarization_elec(void) const { return polarization_elec_; }
......
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