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https://github.com/LCPQ/quantum_package
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Added CAS_SD and generators_CAS
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14
src/CAS_SD_selected/H_apply.irp.f
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14
src/CAS_SD_selected/H_apply.irp.f
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("FCI")
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s.set_selection_pt2("epstein_nesbet_2x2")
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print s
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s = H_apply("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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END_SHELL
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8
src/CAS_SD_selected/Makefile
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8
src/CAS_SD_selected/Makefile
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default: all
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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1
src/CAS_SD_selected/NEEDED_MODULES
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1
src/CAS_SD_selected/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils
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57
src/CAS_SD_selected/cas_sd.irp.f
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57
src/CAS_SD_selected/cas_sd.irp.f
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program full_ci
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_fci) then
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call diagonalize_CI
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call save_wavefunction
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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_fci
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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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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if (N_det > n_det_max_fci) 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_fci
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy(CI_energy)
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if (abort_all) then
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exit
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endif
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enddo
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end
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32
src/CAS_SD_selected/options.irp.f
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32
src/CAS_SD_selected/options.irp.f
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BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "integer" )
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T.set_name ( "N_det_max_fci" )
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T.set_doc ( "Max number of determinants in the wave function" )
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T.set_ezfio_dir ( "full_ci" )
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T.set_ezfio_name( "N_det_max_fci" )
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T.set_output ( "output_full_ci" )
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print T
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T.set_type ( "logical" )
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T.set_name ( "do_pt2_end" )
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T.set_doc ( "If true, compute the PT2 at the end of the selection" )
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T.set_ezfio_name( "do_pt2_end" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "pt2_max" )
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T.set_doc ( """The selection process stops when the largest PT2 (for all the states)
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is lower than pt2_max in absolute value""" )
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T.set_ezfio_name( "pt2_max" )
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print T
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T.set_type ( "double precision" )
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T.set_name ( "var_pt2_ratio" )
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T.set_doc ( """The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio""" )
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T.set_ezfio_name( "var_pt2_ratio" )
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print T
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END_SHELL
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1
src/Generators_CAS/ASSUMPTIONS.rst
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1
src/Generators_CAS/ASSUMPTIONS.rst
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The active space is defined by the ``reference_bitmask``.
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8
src/Generators_CAS/Makefile
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8
src/Generators_CAS/Makefile
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default: all
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# Define here all new external source files and objects.Don't forget to prefix the
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# object files with IRPF90_temp/
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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1
src/Generators_CAS/NEEDED_MODULES
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1
src/Generators_CAS/NEEDED_MODULES
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AOs BiInts Bitmask Dets Electrons Ezfio_files MonoInts MOs Nuclei Output Utils
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5
src/Generators_CAS/README.rst
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5
src/Generators_CAS/README.rst
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=====================
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Generators_CAS Module
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=====================
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The generator determinants are those filtered by the ``cas_bitmask`` mask.
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84
src/Generators_CAS/generators.irp.f
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84
src/Generators_CAS/generators.irp.f
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use bitmasks
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BEGIN_PROVIDER [ integer, N_det_generators ]
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implicit none
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BEGIN_DOC
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! Number of generator detetrminants
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END_DOC
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integer :: i,k,l
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logical :: good
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call write_time(output_dets)
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N_det_generators = 0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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N_det_generators += 1
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endif
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enddo
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N_det_generators = max(N_det_generators,1)
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call write_int(output_dets,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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integer :: i, k, l, m
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logical :: good
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m=0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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m = m+1
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do k=1,N_int
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psi_generators(k,1,m) = psi_det(k,1,i)
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psi_generators(k,2,m) = psi_det(k,2,i)
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enddo
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call debug_det(psi_generators(1,1,m),N_int)
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, size_select_max]
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implicit none
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BEGIN_DOC
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! Size of the select_max array
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END_DOC
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size_select_max = 10000
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
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implicit none
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BEGIN_DOC
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! Memo to skip useless selectors
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END_DOC
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select_max = huge(1.d0)
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END_PROVIDER
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