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Merge branch 'dev' into csf
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commit
434a8f11ec
4
.gitmodules
vendored
4
.gitmodules
vendored
@ -1,6 +1,6 @@
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[submodule "external/ezfio"]
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path = external/ezfio
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url = https://gitlab.com/scemama/ezfio
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url = https://gitlab.com/scemama/ezfio.git
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[submodule "external/irpf90"]
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path = external/irpf90
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url = https://gitlab.com/scemama/irpf90
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url = https://gitlab.com/scemama/irpf90.git
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@ -3,3 +3,28 @@ type: logical
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doc: If true, computes the one- and two-body rdms with perturbation theory
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interface: ezfio,provider,ocaml
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default: False
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[seniority_max]
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type: integer
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doc: Maximum number of allowed open shells. Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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[excitation_max]
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type: integer
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doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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[excitation_alpha_max]
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type: integer
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doc: Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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[excitation_beta_max]
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type: integer
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doc: Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
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interface: ezfio,ocaml,provider
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default: -1
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@ -678,11 +678,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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double precision :: delta_E, val, Hii, w, tmp, alpha_h_psi
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double precision, external :: diag_H_mat_elem_fock
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double precision :: E_shift
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logical, external :: detEq
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double precision, allocatable :: values(:)
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integer, allocatable :: keys(:,:)
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integer :: nkeys
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double precision :: s_weight(N_states,N_states)
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do jstate=1,N_states
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do istate=1,N_states
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@ -761,6 +756,36 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if (.not.is_a_1h1p(det)) cycle
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endif
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if (seniority_max >= 0) then
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integer :: s
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s = 0
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do k=1,N_int
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s = s + popcnt(ieor(det(k,1),det(k,2)))
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enddo
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if (s > seniority_max) cycle
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endif
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if (excitation_max >= 0) then
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integer :: degree
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call get_excitation_degree(ref_bitmask(1,1),det(1,1),degree,N_int)
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if (degree > excitation_max) cycle
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endif
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if (excitation_alpha_max >= 0) then
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call get_excitation_degree_spin(ref_bitmask(1,1),det(1,1),degree,N_int)
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if (degree > excitation_alpha_max) cycle
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endif
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if (excitation_beta_max >= 0) then
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call get_excitation_degree_spin(ref_bitmask(1,2),det(1,2),degree,N_int)
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if (degree > excitation_beta_max) cycle
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endif
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
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w = 0d0
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@ -822,6 +847,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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endif
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! ! Gram-Schmidt using input overlap matrix
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! do istate=1,N_states
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! do jstate=1,istate-1
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@ -900,6 +926,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! w = dble(n) * w
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if(w <= buf%mini) then
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call add_to_selection_buffer(buf, det, w)
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end if
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@ -10,4 +10,3 @@ doc: Calculated |FCI| energy + |PT2|
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interface: ezfio
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size: (determinants.n_states)
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