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https://gitlab.com/scemama/qp_plugins_scemama.git
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Add variance
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59
devel/variance/.gitignore
vendored
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59
devel/variance/.gitignore
vendored
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IRPF90_temp/
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IRPF90_man/
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build.ninja
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irpf90.make
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ezfio_interface.irp.f
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irpf90_entities
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tags
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Makefile
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ao_basis
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ao_one_e_ints
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ao_two_e_erf_ints
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ao_two_e_ints
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aux_quantities
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becke_numerical_grid
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bitmask
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cis
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cisd
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cipsi
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davidson
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davidson_dressed
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davidson_undressed
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density_for_dft
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determinants
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dft_keywords
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dft_utils_in_r
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dft_utils_one_e
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dft_utils_two_body
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dressing
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dummy
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electrons
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ezfio_files
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fci
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generators_cas
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generators_full
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hartree_fock
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iterations
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kohn_sham
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kohn_sham_rs
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mo_basis
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mo_guess
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mo_one_e_ints
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mo_two_e_erf_ints
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mo_two_e_ints
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mpi
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mrpt_utils
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nuclei
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perturbation
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pseudo
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psiref_cas
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psiref_utils
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scf_utils
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selectors_cassd
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selectors_full
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selectors_utils
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single_ref_method
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slave
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tools
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utils
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zmq
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6
devel/variance/EZFIO.cfg
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6
devel/variance/EZFIO.cfg
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[expected_variance]
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type: double precision
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doc: Expected variance where the calculation should stop
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interface: ezfio, provider, ocaml
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default: 0.1
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1
devel/variance/NEED
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1
devel/variance/NEED
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fci
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4
devel/variance/README.rst
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4
devel/variance/README.rst
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========
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variance
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========
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BIN
devel/variance/variance
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BIN
devel/variance/variance
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Binary file not shown.
139
devel/variance/variance.irp.f
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139
devel/variance/variance.irp.f
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program variance
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implicit none
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BEGIN_DOC
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! Selected Full Configuration Interaction with Stochastic selection and PT2.
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END_DOC
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integer :: i,j,k
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double precision, allocatable :: pt2(:), var(:), norm(:), rpt2(:)
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integer :: to_select
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logical, external :: qp_stop
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double precision :: rss
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double precision, external :: memory_of_double
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PROVIDE H_apply_buffer_allocated N_generators_bitmask
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_generators
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rss = memory_of_double(N_states)*4.d0
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call check_mem(rss,irp_here)
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allocate (pt2(N_states), rpt2(N_states), norm(N_states), var(N_states))
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double precision :: hf_energy_ref
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logical :: has
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double precision :: relative_error
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relative_error=PT2_relative_error
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pt2 = -huge(1.e0)
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rpt2 = -huge(1.e0)
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norm = 0.d0
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var = huge(1.e0)
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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endif
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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call save_wavefunction
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endif
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double precision :: correlation_energy_ratio
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double precision :: error(N_states)
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correlation_energy_ratio = 0.d0
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(var(1:N_states))) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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to_select = N_det/20
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to_select = max(N_states_diag, to_select)
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pt2 = 0.d0
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var = 0.d0
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norm = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, var, &
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norm, to_select) ! Stochastic PT2 and selection
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correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
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(psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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call save_energy(psi_energy_with_nucl_rep, pt2)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call print_summary(psi_energy_with_nucl_rep,pt2,error,var,norm,N_det,N_occ_pattern,N_states,psi_s2)
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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N_iter += 1
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if (qp_stop()) exit
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! Add selected determinants
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call copy_H_apply_buffer_to_wf()
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call save_wavefunction
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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call diagonalize_CI
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call save_wavefunction
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rpt2(:) = 0.d0
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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if (qp_stop()) exit
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enddo
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if (.not.qp_stop()) then
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if (N_det < N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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rpt2(:) = 0.d0
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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endif
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pt2 = 0.d0
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var = 0.d0
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norm = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,var, &
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norm,0) ! Stochastic PT2
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call save_energy(psi_energy_with_nucl_rep, pt2)
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do k=1,N_states
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rpt2(:) = pt2(:)/(1.d0 + norm(k))
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enddo
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,var,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
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call print_extrapolated_energy()
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endif
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end
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@ -1,7 +1,7 @@
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program qmcpack
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program qmcpack
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Generates a file for QMCPACK
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! Generates a file for CHAMP
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END_DOC
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END_DOC
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integer :: i,j
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integer :: i,j
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