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CITATION.cff
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CITATION.cff
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CITATION.cff
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# YAML 1.2
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# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
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cff-version: 1.0.3
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message: If you use this software, please cite it using these metadata.
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title: Quantum Package
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doi: 10.5281/zenodo.825872
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authors:
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- given-names: Anthony
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family-names: Scemama
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affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
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- given-names: Yann
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family-names: Garniron
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affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
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- given-names: Michel
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family-names: Caffarel
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affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
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- given-names: Thomas
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family-names: Applencourt
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affiliation: Argonne National Lab
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- given-names: Kevin
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family-names: Gasperich
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affiliation: Argonne National Lab
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- given-names: Anouar
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family-names: Benali
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affiliation: Argonne National Lab
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- given-names: Emmanuel
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family-names: Giner
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affiliation: Laboratoire de Chimie Theorique / CNRS
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version: '2.0'
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date-released: "Not yet released"
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repository-code: https://github.com/LCPQ/quantum_package
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license: GPL-3.0-or-later
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@ -4,17 +4,11 @@ doc: Max number of determinants in the wave function
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interface: ezfio,provider,ocaml
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default: 1000000
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[N_det_max_property]
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[N_det_max_full]
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type: Det_number_max
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doc: Max number of determinants in the wave function when you select for a given property
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doc: Maximum number of determinants where H is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 10000
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[N_det_max_jacobi]
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type: Det_number_max
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doc: Maximum number of determinants diagonalized by Jacobi
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interface: ezfio,provider,ocaml
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default: 2000
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default: 1000
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[N_states]
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type: States_number
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@ -46,7 +40,6 @@ doc: 0: 1/(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(P
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interface: ezfio,provider,ocaml
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default: 0
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[threshold_generators]
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type: Threshold
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doc: Thresholds on generators (fraction of the square of the norm)
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@ -132,3 +125,9 @@ doc: Weight of the states in state-average calculations.
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interface: ezfio
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size: (determinants.n_states)
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[zero_doubles]
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type: logical
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doc: If true, set to zero all the matrix elements for two determinants differing by a double excitation.
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interface: ezfio,provider,ocaml
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default: False
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@ -5,7 +5,7 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
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BEGIN_DOC
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! Diagonalization algorithm (Davidson or Lapack)
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END_DOC
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if (N_det > N_det_max_jacobi) then
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if (N_det > N_det_max_full) then
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diag_algorithm = "Davidson"
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else
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diag_algorithm = "Lapack"
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@ -532,47 +532,51 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
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integer :: spin
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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! Mono alpha, mono beta
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if (exc(0,1,1) == 1) then
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if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
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s2 = -phase
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if (zero_doubles) then
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hij = 0.d0
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else
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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! Mono alpha, mono beta
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if (exc(0,1,1) == 1) then
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if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
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s2 = -phase
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endif
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if(exc(1,1,1) == exc(1,2,2) )then
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hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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else if (exc(1,2,1) ==exc(1,1,2))then
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hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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endif
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! Double alpha
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else if (exc(0,1,1) == 2) then
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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! Double beta
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else if (exc(0,1,2) == 2) then
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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endif
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if(exc(1,1,1) == exc(1,2,2) )then
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hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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else if (exc(1,2,1) ==exc(1,1,2))then
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hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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endif
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! Double alpha
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else if (exc(0,1,1) == 2) then
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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! Double beta
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else if (exc(0,1,2) == 2) then
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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endif
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case (1)
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call get_mono_excitation(key_i,key_j,exc,phase,Nint)
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@ -634,44 +638,48 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
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integer :: spin
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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if(exc(1,1,1) == exc(1,2,2) )then
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hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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else if (exc(1,2,1) ==exc(1,1,2))then
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hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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if (zero_doubles) then
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hij = 0.d0
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else
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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if(exc(1,1,1) == exc(1,2,2) )then
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hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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else if (exc(1,2,1) ==exc(1,1,2))then
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hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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endif
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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endif
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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endif
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case (1)
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call get_mono_excitation(key_i,key_j,exc,phase,Nint)
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@ -731,38 +739,42 @@ subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
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call get_excitation_degree(key_i,key_j,degree,Nint)
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select case (degree)
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case (2)
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(1,2,2), &
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exc(2,2,2) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
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exc(2,2,2), &
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exc(1,2,2) ,mo_integrals_map) )
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if (zero_doubles) then
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hij = 0.d0
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else
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call get_double_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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! Mono alpha, mono beta
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hij = phase*get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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else if (exc(0,1,1) == 2) then
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! Double alpha
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(1,2,1), &
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exc(2,2,1) ,mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1,1), &
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exc(2,1,1), &
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map) )
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else if (exc(0,1,2) == 2) then
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! Double beta
|
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
|
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exc(1,2,2), &
|
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exc(2,2,2) ,mo_integrals_map) - &
|
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get_mo_bielec_integral( &
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exc(1,1,2), &
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exc(2,1,2), &
|
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exc(2,2,2), &
|
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exc(1,2,2) ,mo_integrals_map) )
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endif
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endif
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case (1)
|
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call get_mono_excitation(key_i,key_j,exc,phase,Nint)
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@ -3146,18 +3158,21 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
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double precision, external :: get_mo_bielec_integral
|
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PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
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call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1), &
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exc(2,1), &
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exc(1,2), &
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exc(2,2), mo_integrals_map) - &
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get_mo_bielec_integral( &
|
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exc(1,1), &
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exc(2,1), &
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exc(2,2), &
|
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exc(1,2), mo_integrals_map) )
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if (zero_doubles) then
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hij = 0.d0
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else
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call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
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hij = phase*(get_mo_bielec_integral( &
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exc(1,1), &
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exc(2,1), &
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exc(1,2), &
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exc(2,2), mo_integrals_map) - &
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get_mo_bielec_integral( &
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exc(1,1), &
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exc(2,1), &
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exc(2,2), &
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exc(1,2), mo_integrals_map) )
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endif
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end
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subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
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@ -3176,19 +3191,23 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
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PROVIDE big_array_exchange_integrals mo_bielec_integrals_in_map
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call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
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call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
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phase = phase*phase2
|
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if (exc(1,1,1) == exc(1,2,2)) then
|
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hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
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else if (exc(1,2,1) == exc(1,1,2)) then
|
||||
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
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if (zero_doubles) then
|
||||
hij = 0.d0
|
||||
else
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
call get_mono_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
|
||||
call get_mono_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
|
||||
phase = phase*phase2
|
||||
if (exc(1,1,1) == exc(1,2,2)) then
|
||||
hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
|
||||
else if (exc(1,2,1) == exc(1,1,2)) then
|
||||
hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
|
||||
else
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -8,20 +8,15 @@ BEGIN_PROVIDER [ integer, n_iter ]
|
|||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
|
||||
call ezfio_has_iterations_n_iter(has)
|
||||
if (has) then
|
||||
write(6, *) '.. >>>>> [ IO Read ] n_iter <<<<< ..'
|
||||
call ezfio_get_iterations_n_iter(n_iter)
|
||||
else
|
||||
n_iter = 1
|
||||
double precision :: zeros(N_states,100)
|
||||
integer :: izeros(100)
|
||||
zeros = 0.d0
|
||||
izeros = 0
|
||||
call ezfio_set_iterations_n_iter(0)
|
||||
call ezfio_set_iterations_energy_iterations(zeros)
|
||||
call ezfio_set_iterations_pt2_iterations(zeros)
|
||||
call ezfio_set_iterations_n_det_iterations(zeros)
|
||||
endif
|
||||
call ezfio_set_iterations_n_det_iterations(izeros)
|
||||
n_iter = 1
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||
integer :: N_states_p
|
||||
character*(9) :: pt2_string
|
||||
character*(512) :: fmt
|
||||
|
||||
double precision :: f(N_states)
|
||||
|
||||
if (do_pt2) then
|
||||
pt2_string = ' '
|
||||
|
|
@ -19,6 +19,10 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||
|
||||
N_states_p = min(N_det,N_states)
|
||||
|
||||
do i=1,N_states_p
|
||||
f(i) = 1.d0/(1+norm_(i))
|
||||
enddo
|
||||
|
||||
print *, ''
|
||||
print '(A,I12)', 'Summary at N_det = ', N_det
|
||||
print '(A)', '-----------------------------------'
|
||||
|
|
@ -40,6 +44,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||
write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
|
||||
write(*,'(A)') '#'
|
||||
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
|
||||
write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
|
||||
if (N_states_p > 1) then
|
||||
write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1)), &
|
||||
dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p)
|
||||
|
|
@ -59,7 +64,8 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||
print *, 'PT norm = ', dsqrt(norm_(k))
|
||||
print *, 'PT2 = ', pt2_(k)
|
||||
print *, 'E = ', e_(k)
|
||||
print *, 'E+PT2'//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k)
|
||||
print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k)
|
||||
print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_(k)*f(k), ' +/- ', error_(k)*f(k)
|
||||
enddo
|
||||
|
||||
print *, '-----'
|
||||
|
|
@ -75,6 +81,12 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_)
|
|||
print*,'Delta E = ', (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))), &
|
||||
(e_(i)+ pt2_(i) - (e_(1) + pt2_(1))) * 27.211396641308d0
|
||||
enddo
|
||||
print *, '-----'
|
||||
print*, 'Variational + perturbative Energy difference (au | eV)'
|
||||
do i=2, N_states_p
|
||||
print*,'Delta E = ', (e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))), &
|
||||
(e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))) * 27.211396641308d0
|
||||
enddo
|
||||
endif
|
||||
|
||||
end subroutine
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user