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https://github.com/LCPQ/quantum_package
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@ -13,7 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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N_det_generators = N_det
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N_det_generators = N_det
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do i=1,N_det
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do i=1,N_det
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norm = norm + psi_average_norm_contrib_sorted(i)
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norm = norm + psi_average_norm_contrib_sorted(i)
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if (norm >= threshold_generators) then
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if (norm > threshold_generators+1d-10) then
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N_det_generators = i
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N_det_generators = i
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exit
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exit
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endif
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endif
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@ -29,7 +29,6 @@ END_PROVIDER
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! For Single reference wave functions, the generator is the
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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! Hartree-Fock determinant
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END_DOC
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END_DOC
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integer :: i, k
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psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
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psi_det_generators(1:N_int,1:2,1:N_det) = psi_det_sorted(1:N_int,1:2,1:N_det)
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psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
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psi_coef_generators(1:N_det,1:N_states) = psi_coef_sorted(1:N_det,1:N_states)
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@ -44,7 +43,6 @@ END_PROVIDER
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! For Single reference wave functions, the generator is the
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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! Hartree-Fock determinant
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END_DOC
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END_DOC
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integer :: i, k
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psi_det_sorted_gen = psi_det_sorted
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psi_det_sorted_gen = psi_det_sorted
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psi_coef_sorted_gen = psi_coef_sorted
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psi_coef_sorted_gen = psi_coef_sorted
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psi_det_sorted_gen_order = psi_det_sorted_order
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psi_det_sorted_gen_order = psi_det_sorted_order
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@ -66,7 +66,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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integer ,allocatable :: abuf(:), labuf(:)
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integer ,allocatable :: abuf(:), labuf(:)
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allocate(abuf(0:N_det*6), labuf(0:N_det))
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allocate(abuf(N_det*6), labuf(N_det))
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allocate(preinteresting_det(N_int,2,N_det))
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allocate(preinteresting_det(N_int,2,N_det))
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@ -386,7 +386,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
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integer(bit_kind), allocatable :: det_minilist(:,:,:)
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integer(bit_kind), allocatable :: det_minilist(:,:,:)
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allocate(abuf(0:siz), labuf(0:N_det), putten(N_det), det_minilist(N_int, 2, N_det))
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allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det))
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do i=1,siz
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do i=1,siz
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abuf(i) = psi_from_sorted_gen(rabuf(i))
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abuf(i) = psi_from_sorted_gen(rabuf(i))
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@ -703,7 +703,7 @@ subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
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implicit none
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer, intent(inout) :: abuf(0:*)
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integer, intent(inout) :: abuf(*)
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integer, intent(in) :: i_gen
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integer, intent(in) :: i_gen
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num)
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integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num)
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@ -831,7 +831,7 @@ subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
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implicit none
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer, intent(inout) :: abuf(0:*)
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integer, intent(inout) :: abuf(*)
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integer,intent(in) :: i_gen
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integer,intent(in) :: i_gen
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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integer(bit_kind) :: det(N_int, 2)
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integer(bit_kind) :: det(N_int, 2)
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@ -50,9 +50,7 @@ subroutine run_wf
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else if (zmq_state(:5) == 'dress') then
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else if (zmq_state(:5) == 'dress') then
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! Dress
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! Dress
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! ---------
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! ---------
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!call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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!TOUCH psi_det
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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