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/dports/science/bagel/bagel-1.2.2/src/smith/caspt2/
H A DCASPT2_gamma.cc36 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma0_() { in Gamma0_()
45 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma92_() { in Gamma92_()
54 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma2_() { in Gamma2_()
63 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma3_() { in Gamma3_()
72 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma4_() { in Gamma4_()
81 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma5_() { in Gamma5_()
90 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma6_() { in Gamma6_()
99 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma7_() { in Gamma7_()
108 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma9_() { in Gamma9_()
117 shared_ptr<FutureTensor> CASPT2::CASPT2::Gamma12_() { in Gamma12_()
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H A DCASPT2.h47 namespace CASPT2{
49 class CASPT2 : public SpinFreeMethod<double> {
163 CASPT2(std::shared_ptr<const SMITH_Info<double>> ref);
164 CASPT2(const CASPT2& cas);
165 ~CASPT2() {} in ~CASPT2()
H A DCASPT2.cc39 CASPT2::CASPT2::CASPT2(shared_ptr<const SMITH_Info<double>> ref) : SpinFreeMethod(ref) { in CASPT2() function in CASPT2::CASPT2
61 CASPT2::CASPT2::CASPT2(const CASPT2& cas) : SpinFreeMethod(cas) { in CASPT2() function in CASPT2::CASPT2
97 void CASPT2::CASPT2::solve() { in solve()
260 vector<shared_ptr<MultiTensor_<double>>> CASPT2::CASPT2::solve_linear(vector<shared_ptr<MultiTensor… in solve_linear()
335 CASPT2::CASPT2::solve_linear_orthogonal(vector<shared_ptr<MultiTensor_<double>>> s, vector<shared_p… in solve_linear_orthogonal()
418 void CASPT2::CASPT2::solve_dm(const int istate, const int jstate) { in solve_dm()
427 void CASPT2::CASPT2::solve_gradient(const int targetJ, const int targetI, shared_ptr<const NacmType… in solve_gradient()
H A DSPCASPT2.cc39 SPCASPT2::SPCASPT2::SPCASPT2(const CASPT2::CASPT2& cas) { in SPCASPT2()
H A DCASPT2_contract.cc35 void CASPT2::CASPT2::do_rdm_deriv(double factor) { in do_rdm_deriv()
87 …tr<RDM<1>>,shared_ptr<RDM<2>>,shared_ptr<RDM<3>>,shared_ptr<RDM<3>>> CASPT2::CASPT2::feed_denci() { in feed_denci()
201 shared_ptr<VectorB> CASPT2::CASPT2::contract_rdm_deriv(shared_ptr<const CIWfn> ciwfn, int offset, i… in contract_rdm_deriv()
H A DCASPT2_density1q.cc36 shared_ptr<Queue> CASPT2::CASPT2::make_density1q(const bool reset, const bool diagonal) { in make_density1q()
H A DSPCASPT2.h109 SPCASPT2(const CASPT2::CASPT2&);
H A DCASPT2_normq.cc36 shared_ptr<Queue> CASPT2::CASPT2::make_normq(const bool reset, const bool diagonal) { in make_normq()
H A DCASPT2_density2q.cc36 shared_ptr<Queue> CASPT2::CASPT2::make_density2q(const bool reset, const bool diagonal) { in make_density2q()
H A DMSCASPT2.h185 MSCASPT2(const CASPT2::CASPT2& cas);
H A DCASPT2_sourceq.cc36 shared_ptr<Queue> CASPT2::CASPT2::make_sourceq(const bool reset, const bool diagonal) { in make_sourceq()
/dports/science/bagel/bagel-1.2.2/src/smith/
H A Dsmith.cc86 algo_ = make_shared<CASPT2::CASPT2>(info);
113 auto algop = dynamic_pointer_cast<CASPT2::CASPT2>(algo_);
119 auto algop = make_shared<CASPT2::CASPT2>(*(dynamic_pointer_cast<CASPT2::CASPT2>(algo_)));
H A Dfuturetensor.h56 namespace CASPT2 { using FutureTensor = FutureTensor_<double>; }
H A Ddiagonal.cc39 void CASPT2::CASPT2::diagonal(shared_ptr<Tensor> r, shared_ptr<const Tensor> t, const bool diag) co… in diagonal()
/dports/science/chemps2/CheMPS2-1.8.10/
H A DCHANGELOG.md17 * MOLCAS state average CASPT2 interface (thanks @quanp)
35 * Fortran example to read in CASPT2 intermediates for MOLCAS
46 * Davidson algorithm for linear systems (for CASPT2)
53 * Class CASPT2: Internally contracted CASPT2
63 * Update binary for DMRG-CASPT2
H A DREADME.md42 perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF
43 and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required,
44 and for DMRG-CASPT2 the active space 4-RDM.
61 The CheMPS2 binary allows to perform DMRG-SCF and DMRG-CASPT2 calculations
91 * the DMRG, DMRG-SCF, and DMRG-CASPT2 algorithms
94 * how to perform DMRG, DMRG-SCF, and DMRG-CASPT2 calculations
H A DFILES.md4 [CheMPS2/CASPT2.cpp](CheMPS2/CASPT2.cpp) contains an implementation of
5 internally contracted CASPT2. The user can specify an IPEA shift and/or
7 The linear CASPT2 equations can be solved with either Davidson's
26 the CASSCF and CASPT2 classes. The routines for the 3-RDM and the Fock
81 and CASPT2 routines of the CASSCF class.
247 [CheMPS2/include/chemps2/CASPT2.h](CheMPS2/include/chemps2/CASPT2.h) contains the definitions of th…
423 the CASPT2 variational second order perturbation correction energy
431 In addition a calculation of the CASPT2 variational second order
/dports/science/chemps2/CheMPS2-1.8.10/sphinx/
H A Dhandson.rst30 …of this afternoon is to calculate the vertical singlet-triplet gap with DMRG(18, 18)-CASPT2/6-31G*.
128 - Switch off the CASPT2 calculation
243 DMRG-CASPT2
248 …CASPT2 checkpoints can be used when you kill a DMRG-CASPT2 calculation before it is finished, or t…
254 …This ensures that for the subsequent DMRG-CASPT2 runs, **exactly** the orbitals from ``CheMPS2_CAS…
256 …CASPT2 when an IPEA shift of 0.0 and an IMAG shift of 0.0 are used? Is it best to use ``A`` or ``P…
260 …Sometimes a larger virtual dimension can be required for DMRG-CASPT2 as compared to DMRG-SCF, beca…
284 How large is the singlet-triplet gap with DMRG-CASPT2 when an IPEA shift of 0.0 and an IMAG shift o…
308 …You can also find the precreated DMRG-CASPT2 checkpoints and the corresponding output in the folde…
322 To study an example DMRG-CASPT2 output during this workshop, perform a small active space calculati…
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H A Dinterfaces.rst27 …http://www.psicode.org/>`_ allows to perform DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations with …
35 DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations can be performed directly with `psi4 <http://www.ps…
40 To perform DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations, build `psi4 <http://www.psicode.org/>`_…
88 An example input file to perform a DMRG-CASPT2 calculation with the ``dmrg`` plugin:
92 …2.in``) should be placed in the folder ``/mypsi4plugins/dmrg``. The DMRG-CASPT2 calculation can th…
99 …sicode.org/>`_'s documentation on how to run DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations with …
H A Dcaspt2.rst18 .. index:: CASPT2
20 Internally contracted CASPT2
28 For internally contracted CASPT2, the contraction of the 4-RDM with the generalized Fock operator i…
58 … is decomposed into an MPS, with a sweep algorithm with negligible cost [CASPT2]_. Denote the 3-RD…
102 The zeroth order Hamiltonian for internally contracted CASPT2 is
108 The first order wavefunction :math:`\left| \Psi_1 \right\rangle` for internally contracted CASPT2 i…
130 …nical orbital basis before building the required intermediates to solve the CASPT2 linear equation.
132 …affinity shift [IPEA]_. For the latter, the left-hand side matrix of the CASPT2 linear equation is…
139 CASPT2 calculations
142 In order to calculate the CASPT2 variational second order perturbation correction energy, the follo…
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H A Dindex.rst26 …CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF…
H A Dpublications.rst81 | DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes,
89 …title = {DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans poly…
/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/
H A DCASPT2.h62 class CASPT2{
76 …CASPT2(DMRGSCFindices * idx, DMRGSCFintegrals * ints, DMRGSCFmatrix * oei, DMRGSCFmatrix * fock, d…
79 virtual ~CASPT2();
/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/
H A DCASSCFpt2.cpp200 if ( CASPT2::vector_length( iHandler ) == 0 ){ in caspt2()
376 …CheMPS2::CASPT2 * myCASPT2 = new CheMPS2::CASPT2( iHandler, theRotatedTEI, theTmatrix, theFmatrix,… in caspt2()
H A DCASPT2.cpp92 CheMPS2::CASPT2::~CASPT2(){ in ~CASPT2()
324 void CheMPS2::CASPT2::create_f_dots(){ in create_f_dots()
419 int CheMPS2::CASPT2::vector_helper(){ in vector_helper()
924 void CheMPS2::CASPT2::recreate(){ in recreate()
1189 int CheMPS2::CASPT2::get_maxsize() const{ in get_maxsize()
4052 void CheMPS2::CASPT2::make_FDE_FDG(){ in make_FDE_FDG()
4217 void CheMPS2::CASPT2::make_FEH_FGH(){ in make_FEH_FGH()
4251 void CheMPS2::CASPT2::make_FBE_FFG_singlet(){ in make_FBE_FFG_singlet()
4327 void CheMPS2::CASPT2::make_FBE_FFG_triplet(){ in make_FBE_FFG_triplet()
4407 void CheMPS2::CASPT2::make_FAB_FCF_singlet(){ in make_FAB_FCF_singlet()
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