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OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
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OpenRDM
An open-source library for reduced-density matrix-based analysis and computation
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#include <mcpdft_solver.h>
Public Member Functions | |
| MCPDFTSolver (std::shared_ptr< psi::Wavefunction > reference_wavefunction, Options &options) | |
| ~MCPDFTSolver () | |
| void | common_init () |
| double | compute_energy () |
| void | polyradical_analysis () |
| virtual bool | same_a_b_orbs () const |
| virtual bool | same_a_b_dens () const |
| void | print_banner () |
| print banner More... | |
| void | ReadAllIntegrals (iwlbuf *Buf) |
| void | ReadRangeSeparatedIntegrals () |
| wrapper to ReadAllIntegrals() More... | |
| void | GetGridInfo () |
| get grid coordinates and weights More... | |
| void | BuildPhiMatrixAO (std::string phi_type, std::shared_ptr< Matrix > myphi) |
| a function to build phi/phi_x/... note: the orbital labels are in the AO basis (no symmetry) More... | |
| void | TransformPhiMatrixAOMO (std::shared_ptr< Matrix > phi_in, std::shared_ptr< Matrix > phi_out) |
| transform the orbital labels in phi/phi_x/... from the AO to the MO basis More... | |
| void | PrintTPDM (double *D) |
| print 2-RDM More... | |
| void | ReadTPDM () |
| read v2RDM 2-RDM from disk More... | |
| void | ReadOPDM () |
| read v2RDM 1-RDM from disk More... | |
| void | ReadCITPDM (double *D, const char *fileName) |
| read CI 2-RDM from disk More... | |
| void | ReadCIOPDM (std::shared_ptr< Matrix > D, const char *fileName) |
| read CI 1-RDM from disk More... | |
| std::vector< std::shared_ptr< Matrix > > | BuildJK () |
| build coulomb/exchange matrix More... | |
| double | RangeSeparatedTEE (std::string range_separation_type) |
| void | BuildRho () |
| build spin densities and gradients More... | |
| void | BuildRhoFast (int na, int nb) |
| build spin densities and gradients using only non-zero elements of OPDM More... | |
| void | BuildPi (double *D2ab) |
| build on-top pair density More... | |
| void | BuildPiFast (tpdm *D2ab, int nab) |
| build on-top pair density using only non-zero elements of TPDM More... | |
| void | BuildPiLowMemory (tpdm *D2ab, int nab) |
| build on-top pair density using only non-zero elements of TPDM and without storing the full phi matrix More... | |
| void | BuildExchangeCorrelationHole (int p, tpdm *D2ab, int nab, tpdm *D2aa, int naa, tpdm *D2bb, int nbb) |
| build exchange-correlation hole nxc(r,r') for some r More... | |
| void | Build_Grad_Pi () |
| build gradient of the on-top pair density More... | |
| void | Build_R () |
| build R(r) = 4 * Pi(r) / rho(r) ^ 2 More... | |
| void | Translate () |
| build translator function of density and its gradient More... | |
| void | Fully_Translate () |
| build full-translator function of density and its gradient More... | |
| double | Gfunction (double r, double A, double a1, double b1, double b2, double b3, double b4, double p) |
| build G spin-interpolation formula More... | |
| double | EX_LDA (std::shared_ptr< Vector > rho_a, std::shared_ptr< Vector > rho_b) |
| build EX_LDA(rho) More... | |
| double | EX_LSDA_Sigma (std::shared_ptr< Vector > rho_sigma) |
| build EX_LSDA(rho_sigma) More... | |
| double | EX_LSDA (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > ZETA) |
| build EX_LSDA(rho_a, rho_b, zeta) More... | |
| double | EX_LSDA (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B) |
| build EX_LSDA(rho_a, rho_b) More... | |
| double | EX_B86_MGC () |
| build EX_B86_MGC() More... | |
| double | EX_B88 (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_BB) |
| build EX_B88() More... | |
| double | EX_B88_I (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_BB) |
| double | EX_PBE (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_BB) |
| build EX_PBE() More... | |
| double | EX_PBE_I (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_BB) |
| double | EX_wPBE_I (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_BB) |
| build EX_wPBE() More... | |
| double | EX_RPBE () |
| build EX_RPBE() More... | |
| double | EX_UPBE () |
| build EX_UPBE() More... | |
| double | EC_B88_OP (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_BB) |
| build EC_B88() More... | |
| double | EC_LYP_I (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_AB, std::shared_ptr< Vector > SIGMA_BB) |
| build EC_LYP() More... | |
| double | EC_PBE (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_AB, std::shared_ptr< Vector > SIGMA_BB) |
| build EC_PBE() More... | |
| double | EC_PBE_I (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > SIGMA_AA, std::shared_ptr< Vector > SIGMA_AB, std::shared_ptr< Vector > SIGMA_BB) |
| double | EC_VWN3_RPA (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B, std::shared_ptr< Vector > ZETA, std::shared_ptr< Vector > RS) |
| build EC_VWN3_RPA() More... | |
| double | EC_VWN3_RPA_III (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B) |
| double | EC_PW92_I (std::shared_ptr< Vector > RHO_A, std::shared_ptr< Vector > RHO_B) |
| build EC_PW92_I() More... | |
Public Attributes | |
| double | coulomb_energy_ |
| ====================== More... | |
| double | hf_ex_energy_ |
| double | lr_ex_energy_ |
| bool | is_low_memory_ |
| ====================== More... | |
| opdm * | opdm_a_ |
| nonzero elements of alpha opdm More... | |
| opdm * | opdm_b_ |
| nonzero elements of beta opdm More... | |
| std::shared_ptr< VBase > | potential_ |
| dft potential object More... | |
| std::shared_ptr< PointFunctions > | points_func_ |
| points function More... | |
| int | max_functions_ |
| maximum number of functions in a block of the phi matrix More... | |
| int | max_points_ |
| maximum number of grid points in a block of the phi matrix More... | |
| int * | symmetry_ |
| orbital symmetry More... | |
| std::vector< std::vector< std::pair< int, int > > > | gems_ |
| geminals, by symmetry More... | |
| int *** | bas_ |
| int *** | ibas_ |
| double * | erfc_tei_ |
| erfc integrals More... | |
| double | reference_energy_ |
| reference energy More... | |
| double | two_electron_energy_ |
| two-electron part of the reference energy More... | |
| double | lr_Vee_energy_ |
| long-range part of the two-electron reference energy More... | |
| double | sr_Vee_energy_ |
| short-range part of the two-electron reference energy More... | |
| double | mp2_corr_energy_ |
| mp2 correlation energy for double-hybrids More... | |
| int * | pitzer_offset_ |
| offset for orbitals in each irrep More... | |
| int | deriv_ |
| level of differentiation More... | |
| bool | is_gga_ |
| is gga? More... | |
| bool | is_df_ |
| is df? More... | |
| bool | is_meta_ |
| is meta? More... | |
| long int | available_memory_ |
| available memory More... | |
| bool | is_unpolarized_ |
| is unpolarized (restricted)? More... | |
| long int | phi_points_ |
| number of grid points_ More... | |
| int | nQ_ |
| number of auxilliary basis functions More... | |
| std::shared_ptr< Matrix > | super_phi_ |
| phi matrix (AO) More... | |
| std::shared_ptr< Matrix > | super_phi_x_ |
| d phi / dx matrix (MO/NO) More... | |
| std::shared_ptr< Matrix > | super_phi_y_ |
| d phi / dy matrix (MO/NO) More... | |
| std::shared_ptr< Matrix > | super_phi_z_ |
| d phi / dz matrix (MO/NO) More... | |
| std::shared_ptr< Matrix > | super_phi_xx_ |
| d2 phi / dx2 matrix More... | |
| std::shared_ptr< Matrix > | super_phi_xy_ |
| d phi / dxdy matrix More... | |
| std::shared_ptr< Matrix > | super_phi_xz_ |
| d2 phi / dxdz matrix More... | |
| std::shared_ptr< Matrix > | super_phi_yy_ |
| d2 phi / dy2 matrix More... | |
| std::shared_ptr< Matrix > | super_phi_yz_ |
| d2 phi / dydz matrix More... | |
| std::shared_ptr< Matrix > | super_phi_zz_ |
| d2 phi / dz2 matrix More... | |
| std::shared_ptr< Matrix > | super_gamma_aa_ |
| gamma_aa matrix More... | |
| std::shared_ptr< Matrix > | super_gamma_ab_ |
| gamma_ab matrix More... | |
| std::shared_ptr< Matrix > | super_gamma_bb_ |
| gamma_bb matrix More... | |
| std::shared_ptr< Matrix > | super_tau_a_ |
| tau_a matrix More... | |
| std::shared_ptr< Matrix > | super_tau_b_ |
| tau_b matrix More... | |
| std::shared_ptr< Vector > | grid_x_ |
| grid x values More... | |
| std::shared_ptr< Vector > | grid_y_ |
| grid y values More... | |
| std::shared_ptr< Vector > | grid_z_ |
| grid z values More... | |
| std::shared_ptr< Vector > | grid_w_ |
| grid weights More... | |
| std::shared_ptr< Vector > | sigma_aa_ |
| inner product of alpha density gradient with itself (gamma_aa) More... | |
| std::shared_ptr< Vector > | sigma_bb_ |
| inner product of beta density gradient with itself (gamma_bb) More... | |
| std::shared_ptr< Vector > | sigma_ab_ |
| inner product of alpha density gradient with beta density gradient (gamma_ab) More... | |
| std::shared_ptr< Vector > | rho_a_ |
| alpha-spin density More... | |
| std::shared_ptr< Vector > | rho_b_ |
| beta-spin density More... | |
| std::shared_ptr< Vector > | rho_ |
| total density More... | |
| std::shared_ptr< Vector > | rho_a_x_ |
| alpha-spin density gradient x More... | |
| std::shared_ptr< Vector > | rho_b_x_ |
| beta-spin density gradient x More... | |
| std::shared_ptr< Vector > | rho_a_y_ |
| alpha-spin density gradient y More... | |
| std::shared_ptr< Vector > | rho_b_y_ |
| beta-spin density gradient y More... | |
| std::shared_ptr< Vector > | rho_a_z_ |
| alpha-spin density gradient z More... | |
| std::shared_ptr< Vector > | rho_b_z_ |
| beta-spin density gradient z More... | |
| std::shared_ptr< Vector > | tr_rho_a_ |
| translated alpha-spin density More... | |
| std::shared_ptr< Vector > | tr_rho_b_ |
| translated beta-spin density More... | |
| std::shared_ptr< Vector > | tr_rho_a_x_ |
| translated alpha-spin density gradient x More... | |
| std::shared_ptr< Vector > | tr_rho_b_x_ |
| translated beta-spin density gradient x More... | |
| std::shared_ptr< Vector > | tr_rho_a_y_ |
| translated alpha-spin density gradient y More... | |
| std::shared_ptr< Vector > | tr_rho_b_y_ |
| translated beta-spin density gradient y More... | |
| std::shared_ptr< Vector > | tr_rho_a_z_ |
| translated alpha-spin density gradient z More... | |
| std::shared_ptr< Vector > | tr_rho_b_z_ |
| translated beta-spin density gradient z More... | |
| std::shared_ptr< Vector > | tr_sigma_aa_ |
| translated inner product of alpha density gradient with itself (gamma_aa) More... | |
| std::shared_ptr< Vector > | tr_sigma_bb_ |
| translated inner product of beta density gradient with itself (gamma_bb) More... | |
| std::shared_ptr< Vector > | tr_sigma_ab_ |
| translated inner product of alpha density gradient with beta density gradient (gamma_ab) More... | |
| std::shared_ptr< Vector > | tr_sigma_ |
| translated inner product of total density gradient More... | |
| std::shared_ptr< Vector > | R_ |
| R(r) = 4 * Pi(r) / rho(r) ^ 2. More... | |
| std::shared_ptr< Vector > | zeta_ |
| zeta factor zeta = ( rho_a(r) - rho_b(r) ) / ( rho_a(r) + rho_b(r) ) More... | |
| std::shared_ptr< Vector > | m_ |
| spin magnetization density More... | |
| std::shared_ptr< Vector > | tr_m_ |
| translated spin magnetization density More... | |
| std::shared_ptr< Vector > | tr_zeta_ |
| translated zeta factor More... | |
| std::shared_ptr< Vector > | rs_ |
| effective radius of density More... | |
| std::shared_ptr< Vector > | tr_rs_ |
| translated effective radius of density More... | |
| std::shared_ptr< Vector > | tau_a_ |
| tau kinetic energy of alpha electrons More... | |
| std::shared_ptr< Vector > | tau_b_ |
| tau kinetic energy of beta electrons More... | |
| std::shared_ptr< Vector > | pi_ |
| the on-top pair density More... | |
| std::shared_ptr< Vector > | pi_x_ |
| x-component of the gradient of the on-top pair density More... | |
| std::shared_ptr< Vector > | pi_y_ |
| y-component of the gradient of the on-top pair density More... | |
| std::shared_ptr< Vector > | pi_z_ |
| z-component of the gradient of the on-top pair density More... | |
| std::shared_ptr< Vector > | Dr_ |
| effective unpaired electron density function (Yamaguchi et al.) More... | |
| std::shared_ptr< Vector > | Ur_ |
| effective unpaired electron density function (Head-Gordon) More... | |
| std::shared_ptr< Vector > | Nr_ |
| effective unpaired electron density function (Head-Gordon's quartic proposal) More... | |
| psi::mcpdft::MCPDFTSolver::MCPDFTSolver | ( | std::shared_ptr< psi::Wavefunction > | reference_wavefunction, |
| Options & | options | ||
| ) |
| psi::mcpdft::MCPDFTSolver::~MCPDFTSolver | ( | ) |
| void psi::mcpdft::MCPDFTSolver::Build_Grad_Pi | ( | ) |
build gradient of the on-top pair density
| void psi::mcpdft::MCPDFTSolver::Build_R | ( | ) |
build R(r) = 4 * Pi(r) / rho(r) ^ 2
| void psi::mcpdft::MCPDFTSolver::BuildExchangeCorrelationHole | ( | int | p, |
| tpdm * | D2ab, | ||
| int | nab, | ||
| tpdm * | D2aa, | ||
| int | naa, | ||
| tpdm * | D2bb, | ||
| int | nbb | ||
| ) |
build exchange-correlation hole nxc(r,r') for some r
| std::vector< std::shared_ptr< Matrix > > psi::mcpdft::MCPDFTSolver::BuildJK | ( | ) |
build coulomb/exchange matrix
| void psi::mcpdft::MCPDFTSolver::BuildPhiMatrixAO | ( | std::string | phi_type, |
| std::shared_ptr< Matrix > | myphi | ||
| ) |
a function to build phi/phi_x/... note: the orbital labels are in the AO basis (no symmetry)
| void psi::mcpdft::MCPDFTSolver::BuildPi | ( | double * | D2ab | ) |
build on-top pair density
| void psi::mcpdft::MCPDFTSolver::BuildPiFast | ( | tpdm * | D2ab, |
| int | nab | ||
| ) |
build on-top pair density using only non-zero elements of TPDM
| void psi::mcpdft::MCPDFTSolver::BuildPiLowMemory | ( | tpdm * | D2ab, |
| int | nab | ||
| ) |
build on-top pair density using only non-zero elements of TPDM and without storing the full phi matrix
| void psi::mcpdft::MCPDFTSolver::BuildRho | ( | ) |
build spin densities and gradients
| void psi::mcpdft::MCPDFTSolver::BuildRhoFast | ( | int | na, |
| int | nb | ||
| ) |
build spin densities and gradients using only non-zero elements of OPDM
| void psi::mcpdft::MCPDFTSolver::common_init | ( | ) |
| double psi::mcpdft::MCPDFTSolver::compute_energy | ( | ) |
| double psi::mcpdft::MCPDFTSolver::EC_B88_OP | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
build EC_B88()
| double psi::mcpdft::MCPDFTSolver::EC_LYP_I | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_AB, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
build EC_LYP()
| double psi::mcpdft::MCPDFTSolver::EC_PBE | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_AB, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
build EC_PBE()
| double psi::mcpdft::MCPDFTSolver::EC_PBE_I | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_AB, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
| double psi::mcpdft::MCPDFTSolver::EC_PW92_I | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B | ||
| ) |
build EC_PW92_I()
| double psi::mcpdft::MCPDFTSolver::EC_VWN3_RPA | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | ZETA, | ||
| std::shared_ptr< Vector > | RS | ||
| ) |
build EC_VWN3_RPA()
| double psi::mcpdft::MCPDFTSolver::EC_VWN3_RPA_III | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B | ||
| ) |
| double psi::mcpdft::MCPDFTSolver::EX_B86_MGC | ( | ) |
build EX_B86_MGC()
| double psi::mcpdft::MCPDFTSolver::EX_B88 | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
build EX_B88()
| double psi::mcpdft::MCPDFTSolver::EX_B88_I | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
| double psi::mcpdft::MCPDFTSolver::EX_LDA | ( | std::shared_ptr< Vector > | rho_a, |
| std::shared_ptr< Vector > | rho_b | ||
| ) |
build EX_LDA(rho)
| double psi::mcpdft::MCPDFTSolver::EX_LSDA | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | ZETA | ||
| ) |
build EX_LSDA(rho_a, rho_b, zeta)
| double psi::mcpdft::MCPDFTSolver::EX_LSDA | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B | ||
| ) |
build EX_LSDA(rho_a, rho_b)
| double psi::mcpdft::MCPDFTSolver::EX_LSDA_Sigma | ( | std::shared_ptr< Vector > | rho_sigma | ) |
build EX_LSDA(rho_sigma)
| double psi::mcpdft::MCPDFTSolver::EX_PBE | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
build EX_PBE()
| double psi::mcpdft::MCPDFTSolver::EX_PBE_I | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
| double psi::mcpdft::MCPDFTSolver::EX_RPBE | ( | ) |
build EX_RPBE()
| double psi::mcpdft::MCPDFTSolver::EX_UPBE | ( | ) |
build EX_UPBE()
| double psi::mcpdft::MCPDFTSolver::EX_wPBE_I | ( | std::shared_ptr< Vector > | RHO_A, |
| std::shared_ptr< Vector > | RHO_B, | ||
| std::shared_ptr< Vector > | SIGMA_AA, | ||
| std::shared_ptr< Vector > | SIGMA_BB | ||
| ) |
build EX_wPBE()
| void psi::mcpdft::MCPDFTSolver::Fully_Translate | ( | ) |
build full-translator function of density and its gradient
| void psi::mcpdft::MCPDFTSolver::GetGridInfo | ( | ) |
get grid coordinates and weights
| double psi::mcpdft::MCPDFTSolver::Gfunction | ( | double | r, |
| double | A, | ||
| double | a1, | ||
| double | b1, | ||
| double | b2, | ||
| double | b3, | ||
| double | b4, | ||
| double | p | ||
| ) |
build G spin-interpolation formula
| void psi::mcpdft::MCPDFTSolver::polyradical_analysis | ( | ) |
| void psi::mcpdft::MCPDFTSolver::print_banner | ( | ) |
print banner
| void psi::mcpdft::MCPDFTSolver::PrintTPDM | ( | double * | D | ) |
print 2-RDM
| double psi::mcpdft::MCPDFTSolver::RangeSeparatedTEE | ( | std::string | range_separation_type | ) |
build range-separated matrix @ ranage_separation_type can be : SR or LR
| void psi::mcpdft::MCPDFTSolver::ReadAllIntegrals | ( | iwlbuf * | Buf | ) |
first buffer (read in when Buf was initialized)
now do the same for the rest of the buffers
| void psi::mcpdft::MCPDFTSolver::ReadCIOPDM | ( | std::shared_ptr< Matrix > | D, |
| const char * | fileName | ||
| ) |
read CI 1-RDM from disk
| void psi::mcpdft::MCPDFTSolver::ReadCITPDM | ( | double * | D, |
| const char * | fileName | ||
| ) |
read CI 2-RDM from disk
| void psi::mcpdft::MCPDFTSolver::ReadOPDM | ( | ) |
read v2RDM 1-RDM from disk
| void psi::mcpdft::MCPDFTSolver::ReadRangeSeparatedIntegrals | ( | ) |
wrapper to ReadAllIntegrals()
| void psi::mcpdft::MCPDFTSolver::ReadTPDM | ( | ) |
read v2RDM 2-RDM from disk
|
inlinevirtual |
|
inlinevirtual |
| void psi::mcpdft::MCPDFTSolver::TransformPhiMatrixAOMO | ( | std::shared_ptr< Matrix > | phi_in, |
| std::shared_ptr< Matrix > | phi_out | ||
| ) |
transform the orbital labels in phi/phi_x/... from the AO to the MO basis
| void psi::mcpdft::MCPDFTSolver::Translate | ( | ) |
build translator function of density and its gradient
| long int psi::mcpdft::MCPDFTSolver::available_memory_ |
available memory
| int*** psi::mcpdft::MCPDFTSolver::bas_ |
| double psi::mcpdft::MCPDFTSolver::coulomb_energy_ |
======================
| int psi::mcpdft::MCPDFTSolver::deriv_ |
level of differentiation
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::Dr_ |
effective unpaired electron density function (Yamaguchi et al.)
| double* psi::mcpdft::MCPDFTSolver::erfc_tei_ |
erfc integrals
| std::vector< std::vector < std::pair<int,int> > > psi::mcpdft::MCPDFTSolver::gems_ |
geminals, by symmetry
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::grid_w_ |
grid weights
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::grid_x_ |
grid x values
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::grid_y_ |
grid y values
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::grid_z_ |
grid z values
| double psi::mcpdft::MCPDFTSolver::hf_ex_energy_ |
| int*** psi::mcpdft::MCPDFTSolver::ibas_ |
| bool psi::mcpdft::MCPDFTSolver::is_df_ |
is df?
| bool psi::mcpdft::MCPDFTSolver::is_gga_ |
is gga?
| bool psi::mcpdft::MCPDFTSolver::is_low_memory_ |
======================
use low-memory algorithm?
| bool psi::mcpdft::MCPDFTSolver::is_meta_ |
is meta?
| bool psi::mcpdft::MCPDFTSolver::is_unpolarized_ |
is unpolarized (restricted)?
| double psi::mcpdft::MCPDFTSolver::lr_ex_energy_ |
| double psi::mcpdft::MCPDFTSolver::lr_Vee_energy_ |
long-range part of the two-electron reference energy
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::m_ |
spin magnetization density
| int psi::mcpdft::MCPDFTSolver::max_functions_ |
maximum number of functions in a block of the phi matrix
| int psi::mcpdft::MCPDFTSolver::max_points_ |
maximum number of grid points in a block of the phi matrix
| double psi::mcpdft::MCPDFTSolver::mp2_corr_energy_ |
mp2 correlation energy for double-hybrids
| int psi::mcpdft::MCPDFTSolver::nQ_ |
number of auxilliary basis functions
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::Nr_ |
effective unpaired electron density function (Head-Gordon's quartic proposal)
| opdm* psi::mcpdft::MCPDFTSolver::opdm_a_ |
nonzero elements of alpha opdm
| opdm* psi::mcpdft::MCPDFTSolver::opdm_b_ |
nonzero elements of beta opdm
| long int psi::mcpdft::MCPDFTSolver::phi_points_ |
number of grid points_
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::pi_ |
the on-top pair density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::pi_x_ |
x-component of the gradient of the on-top pair density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::pi_y_ |
y-component of the gradient of the on-top pair density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::pi_z_ |
z-component of the gradient of the on-top pair density
| int* psi::mcpdft::MCPDFTSolver::pitzer_offset_ |
offset for orbitals in each irrep
| std::shared_ptr<PointFunctions> psi::mcpdft::MCPDFTSolver::points_func_ |
points function
| std::shared_ptr<VBase> psi::mcpdft::MCPDFTSolver::potential_ |
dft potential object
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::R_ |
R(r) = 4 * Pi(r) / rho(r) ^ 2.
| double psi::mcpdft::MCPDFTSolver::reference_energy_ |
reference energy
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_ |
total density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_a_ |
alpha-spin density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_a_x_ |
alpha-spin density gradient x
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_a_y_ |
alpha-spin density gradient y
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_a_z_ |
alpha-spin density gradient z
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_b_ |
beta-spin density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_b_x_ |
beta-spin density gradient x
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_b_y_ |
beta-spin density gradient y
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rho_b_z_ |
beta-spin density gradient z
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::rs_ |
effective radius of density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::sigma_aa_ |
inner product of alpha density gradient with itself (gamma_aa)
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::sigma_ab_ |
inner product of alpha density gradient with beta density gradient (gamma_ab)
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::sigma_bb_ |
inner product of beta density gradient with itself (gamma_bb)
| double psi::mcpdft::MCPDFTSolver::sr_Vee_energy_ |
short-range part of the two-electron reference energy
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_gamma_aa_ |
gamma_aa matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_gamma_ab_ |
gamma_ab matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_gamma_bb_ |
gamma_bb matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_ |
phi matrix (AO)
phi matrix (MO/NO)
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_x_ |
d phi / dx matrix (MO/NO)
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_xx_ |
d2 phi / dx2 matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_xy_ |
d phi / dxdy matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_xz_ |
d2 phi / dxdz matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_y_ |
d phi / dy matrix (MO/NO)
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_yy_ |
d2 phi / dy2 matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_yz_ |
d2 phi / dydz matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_z_ |
d phi / dz matrix (MO/NO)
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_phi_zz_ |
d2 phi / dz2 matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_tau_a_ |
tau_a matrix
| std::shared_ptr<Matrix> psi::mcpdft::MCPDFTSolver::super_tau_b_ |
tau_b matrix
| int* psi::mcpdft::MCPDFTSolver::symmetry_ |
orbital symmetry
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tau_a_ |
tau kinetic energy of alpha electrons
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tau_b_ |
tau kinetic energy of beta electrons
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_m_ |
translated spin magnetization density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_a_ |
translated alpha-spin density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_a_x_ |
translated alpha-spin density gradient x
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_a_y_ |
translated alpha-spin density gradient y
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_a_z_ |
translated alpha-spin density gradient z
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_b_ |
translated beta-spin density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_b_x_ |
translated beta-spin density gradient x
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_b_y_ |
translated beta-spin density gradient y
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rho_b_z_ |
translated beta-spin density gradient z
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_rs_ |
translated effective radius of density
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_sigma_ |
translated inner product of total density gradient
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_sigma_aa_ |
translated inner product of alpha density gradient with itself (gamma_aa)
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_sigma_ab_ |
translated inner product of alpha density gradient with beta density gradient (gamma_ab)
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_sigma_bb_ |
translated inner product of beta density gradient with itself (gamma_bb)
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::tr_zeta_ |
translated zeta factor
| double psi::mcpdft::MCPDFTSolver::two_electron_energy_ |
two-electron part of the reference energy
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::Ur_ |
effective unpaired electron density function (Head-Gordon)
| std::shared_ptr<Vector> psi::mcpdft::MCPDFTSolver::zeta_ |
zeta factor zeta = ( rho_a(r) - rho_b(r) ) / ( rho_a(r) + rho_b(r) )