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plugin.cc
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/*
*@BEGIN LICENSE
*
* v2RDM-CASSCF, a plugin to:
*
* Psi4: an open-source quantum chemistry software package
*
* This program is free software; you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation; either version 2 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License along
* with this program; if not, write to the Free Software Foundation, Inc.,
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* Copyright (c) 2014, The Florida State University. All rights reserved.
*
*@END LICENSE
*
*/
#include "v2rdm_solver.h"
#include <psi4/libplugin/plugin.h>
#include <psi4/psi4-dec.h>
#include <psi4/liboptions/liboptions.h>
#include <psi4/libpsio/psio.hpp>
#include<psi4/libciomr/libciomr.h>
#include <psi4/libpsi4util/process.h>
#include"backtransform_tpdm.h"
INIT_PLUGIN
using namespace psi;
//using namespace fnocc;
namespace psi{ namespace v2rdm_casscf {
extern "C" PSI_API
int read_options(std::string name, Options& options)
{
if (name == "V2RDM_CASSCF"|| options.read_globals()) {
/*- fractional charge -*/
options.add_double("FRACTIONAL_CHARGE", 0.0);
/*- do extended koopmans theorem computation? -*/
options.add_bool("EXTENDED_KOOPMANS",false);
/*- !expert -*/
options.add_bool("DOCI",false);
/*- !expert -*/
options.add_double("DOCI_ALPHA", 0.0);
/*- Do v2RDM-CASSCF gradient? !expert -*/
/* Do write fcidump files? -*/
options.add_bool("FCIDUMP", false);
/* Do v2RDM-CASSCF gradient? !expert -*/
options.add_str("DERTYPE", "NONE", "NONE FIRST");
/*- Do localize orbitals? -*/
options.add_bool("LOCALIZE_ORBITALS",false);
/*- Do optimize orbitals? -*/
options.add_bool("OPTIMIZE_ORBITALS",true);
/*- Rotate guess orbitals -*/
options.add("MCSCF_ROTATE", new ArrayType());
/*- Do semicanonicalize orbitals? -*/
options.add_bool("SEMICANONICALIZE_ORBITALS",false);
/*- Type of guess -*/
options.add_str("TPDM_GUESS","RANDOM", "RANDOM HF");
/*- Do compute natural orbitals and transform 1- and 2-RDM to the natural orbital basis?
The OPDM and Ca/Cb matrices pushed onto the wavefunction will correspond to the natural orbital basis -*/
options.add_bool("NAT_ORBS",false);
/*- Do write the 1-RDM to disk? All nonzero elements of the 1-RDM will be written. -*/
options.add_bool("OPDM_WRITE_FULL",false);
/*- Do write the spin-free 2-RDM to disk? All nonzero elements of the 2-RDM will be written. -*/
options.add_bool("TPDM_WRITE_SPIN_FREE",false);
/*- Do write the 2-RDM to disk? All nonzero elements of the 2-RDM will be written. -*/
options.add_bool("TPDM_WRITE_FULL",false);
/*- Do write the 2-RDM to disk? Only the nonzero elements of the active 2-RDM will be written. -*/
options.add_bool("TPDM_WRITE",false);
/*- Do write the 3-RDM to disk? -*/
options.add_bool("3PDM_WRITE",false);
/*- Do save progress in a checkpoint file? -*/
options.add_bool("WRITE_CHECKPOINT_FILE",false);
/*- Frequency of checkpoint file generation. The checkpoint file is
updated every CHECKPOINT_FREQUENCY iterations. The default frequency
will be ORBOPT_FREQUENCY. -*/
options.add_int("CHECKPOINT_FREQUENCY",500);
/*- File containing previous primal/dual solutions and integrals. -*/
options.add_str("RESTART_FROM_CHECKPOINT_FILE","");
/*- A parameter introduced by Mazziotti [PRL 106, 083001 (2011)] to "increase the
sensitivity of y on the deviation of x from primal feasibility." Should
lie on the interval [1.0, 1.6]. -*/
options.add_double("TAU_PARAMETER",1.0);
/*- Frequency with which the pentalty-parameter, mu, is updated. mu is
updated every MU_UPDATE_FREQUENCY iterations. -*/
options.add_int("MU_UPDATE_FREQUENCY",500);
/*- The type of 2-positivity computation -*/
options.add_str("POSITIVITY", "DQG", "DQG D DQ DG DQGT1 DQGT2 DQGT1T2");
/*- Do constrain D4 to D3 mapping? -*/
options.add_bool("CONSTRAIN_D4",false);
/*- Do constrain D3 to D2 mapping? -*/
options.add_bool("CONSTRAIN_D3",false);
/*- Do spin adapt G2 condition? -*/
options.add_bool("SPIN_ADAPT_G2", false);
/*- Do spin adapt Q2 condition? -*/
options.add_bool("SPIN_ADAPT_Q2", false);
/*- Do constrain spin squared? -*/
options.add_bool("CONSTRAIN_SPIN", true);
/*- Do constrain sz? -*/
options.add_bool("CONSTRAIN_SZ", true);
/*- convergence in the primal/dual energy gap -*/
options.add_double("E_CONVERGENCE", 1e-4);
/*- convergence in the primal error -*/
options.add_double("R_CONVERGENCE", 1e-4);
/*- convergence for conjugate gradient solver. currently not used. -*/
options.add_double("CG_CONVERGENCE", 1e-9);
/*- maximum number of bpsdp outer iterations -*/
options.add_int("MAXITER", 10000);
/*- maximum number of conjugate gradient iterations -*/
options.add_int("CG_MAXITER", 10000);
/*- maximum number of diis vectors -*/
options.add_int("DIIS_MAX_VECS", 8);
/*- Frequency of DIIS extrapolation steps -*/
options.add_int("DIIS_UPDATE_FREQUENCY",50);
/*- Auxiliary basis set for SCF density fitting computations.
:ref:`Defaults <apdx:basisFamily>` to a JKFIT basis. -*/
options.add_str("DF_BASIS_SCF", "");
/*- What algorithm to use for the SCF computation. See Table :ref:`SCF
Convergence & Algorithm <table:conv_scf>` for default algorithm for
different calculation types. -*/
options.add_str("SCF_TYPE", "DF", "DF CD PK OUT_OF_CORE DIRECT");
/*- Tolerance for Cholesky decomposition of the ERI tensor -*/
options.add_double("CHOLESKY_TOLERANCE",1e-4);
/*- SUBSECTION ORBITAL OPTIMIZATION -*/
/*- algorithm for orbital optimization -*/
options.add_str("ORBOPT_ALGORITHM","QUASI_NEWTON", "QUASI_NEWTON CONJUGATE_GRADIENT NEWTON_RAPHSON");
/*- flag to optimize orbitals using a one-step type approach -*/
options.add_bool("ORBOPT_ONE_STEP",true);
/*- do rotate active/active orbital pairs? -*/
options.add_bool("ORBOPT_ACTIVE_ACTIVE_ROTATIONS",false);
/*- convergence in gradient norm -*/
options.add_double("ORBOPT_GRADIENT_CONVERGENCE",1.0e-6);
/*- convergence in energy for rotations -*/
options.add_double("ORBOPT_ENERGY_CONVERGENCE",1.0e-8);
/*- flag for using exact expresions for diagonal Hessian element -*/
options.add_bool("ORBOPT_EXACT_DIAGONAL_HESSIAN",false);
/*- number of DIIS vectors to keep in orbital optimization -*/
options.add_int("ORBOPT_NUM_DIIS_VECTORS",0);
/*- frequency of orbital optimization. optimization occurs every
orbopt_frequency iterations -*/
options.add_int("ORBOPT_FREQUENCY",500);
/*- maximum number of iterations for orbital optimization -*/
options.add_int("ORBOPT_MAXITER",20);
/*- Do write a MOLDEN output file? If so, the filename will end in
.molden, and the prefix is determined by |globals__writer_file_label|
(if set), or else by the name of the output file plus the name of
the current molecule. -*/
options.add_bool("MOLDEN_WRITE", false);
/*- Do write a MOLDEN file for guess orbitals? If so, the filename will
end in .guess.molden, and the prefix is determined by
|globals__writer_file_label| (if set), or else by the name of the output
file plus the name of the current molecule. -*/
options.add_bool("GUESS_ORBITALS_WRITE", false);
/*- Do write a ORBOPT output file? If so, the filename will end in
.molden, and the prefix is determined by |globals__writer_file_label|
(if set), or else by the name of the output file plus the name of
the current molecule. -*/
options.add_bool("ORBOPT_WRITE", false);
/*- Base filename for text files written by PSI, such as the
MOLDEN output file, the Hessian file, the internal coordinate file,
etc. Use the add_str_i function to make this string case sensitive. -*/
options.add_str_i("WRITER_FILE_LABEL", "v2rdm_casscf");
}
return true;
}
extern "C" PSI_API
SharedWavefunction v2rdm_casscf(SharedWavefunction ref_wfn, Options& options)
{
tstart();
std::shared_ptr<v2RDMSolver > v2rdm (new v2RDMSolver(ref_wfn,options));
double energy = v2rdm->compute_energy();
Process::environment.globals["CURRENT ENERGY"] = energy;
if ( options.get_str("DERTYPE") == "FIRST" ) {
// backtransform the tpdm
std::vector<std::shared_ptr<MOSpace> > spaces;
spaces.push_back(MOSpace::all);
std::shared_ptr<TPDMBackTransform> transform = std::shared_ptr<TPDMBackTransform>(
new TPDMBackTransform(ref_wfn,
spaces,
IntegralTransform::TransformationType::Unrestricted, // Transformation type
IntegralTransform::OutputType::DPDOnly, // Output buffer
IntegralTransform::MOOrdering::QTOrder, // MO ordering
IntegralTransform::FrozenOrbitals::None)); // Frozen orbitals?
transform->backtransform_density();
transform.reset();
}
tstop();
return (SharedWavefunction)v2rdm;
}
}} // End namespaces