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Introduced pt2_type
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@ -1,18 +1,20 @@
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subroutine run_cipsi
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implicit none
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use selection_types
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BEGIN_DOC
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! Selected Full Configuration Interaction with deterministic selection and
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! stochastic PT2.
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END_DOC
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integer :: i,j,k
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double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
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type(pt2_type) :: pt2_data
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double precision, allocatable :: rpt2(:), zeros(:)
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integer :: to_select
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logical, external :: qp_stop
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double precision :: threshold_generators_save
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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
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PROVIDE H_apply_buffer_allocated
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N_iter = 1
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threshold_generators = 1.d0
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@ -21,7 +23,8 @@ subroutine run_cipsi
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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), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
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allocate (zeros(N_states), rpt2(N_states))
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allocate (pt2_data % pt2(N_states), pt2_data % norm2(N_states), pt2_data % variance(N_states))
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double precision :: hf_energy_ref
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logical :: has
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@ -30,10 +33,10 @@ subroutine run_cipsi
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relative_error=PT2_relative_error
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zeros = 0.d0
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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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variance = huge(1.e0)
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pt2_data % pt2 = -huge(1.e0)
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pt2_data % norm2 = 0.d0
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pt2_data % variance = huge(1.e0)
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if (s2_eig) then
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call make_s2_eigenfunction
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@ -67,8 +70,8 @@ subroutine run_cipsi
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(variance(1:N_states))) > variance_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(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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@ -77,22 +80,21 @@ subroutine run_cipsi
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = max(N_states_diag, to_select)
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if (do_pt2) then
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pt2 = 0.d0
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variance = 0.d0
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norm = 0.d0
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pt2_data % pt2 = 0.d0
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pt2_data % variance = 0.d0
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pt2_data % norm2 = 0.d0
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threshold_generators_save = threshold_generators
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_generators
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm, 0) ! Stochastic PT2
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error, 0) ! Stochastic PT2
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_generators
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else
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call ZMQ_selection(to_select, pt2, variance, norm)
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call ZMQ_selection(to_select, pt2_data)
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endif
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
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enddo
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correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
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@ -100,7 +102,11 @@ subroutine run_cipsi
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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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,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep, &
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pt2_data % pt2, error, &
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pt2_data % variance, &
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pt2_data % norm2, &
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N_det,N_occ_pattern,N_states,psi_s2)
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -121,7 +127,7 @@ subroutine run_cipsi
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call diagonalize_CI
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call save_wavefunction
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call save_energy(psi_energy_with_nucl_rep, zeros)
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if (qp_stop()) exit
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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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@ -132,13 +138,12 @@ subroutine run_cipsi
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endif
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if (do_pt2) then
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pt2(:) = 0.d0
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variance(:) = 0.d0
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norm(:) = 0.d0
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pt2_data % pt2(:) = 0.d0
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pt2_data % variance(:) = 0.d0
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pt2_data % norm2(:) = 0.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_generators
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm,0) ! Stochastic PT2
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, error, 0) ! Stochastic PT2
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SOFT_TOUCH threshold_generators
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endif
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print *, 'N_det = ', N_det
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@ -148,11 +153,15 @@ subroutine run_cipsi
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states), &
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pt2_data % pt2, error, &
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pt2_data % variance, &
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pt2_data % norm2, &
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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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@ -107,7 +107,7 @@ end function
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subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
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subroutine ZMQ_pt2(E, pt2_data, relative_error, error, N_in)
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use f77_zmq
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use selection_types
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@ -117,10 +117,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
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integer, intent(in) :: N_in
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! integer, intent(inout) :: N_in
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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double precision, intent(out) :: variance(N_states),norm2(N_states)
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double precision, intent(out) :: error(N_states)
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type(pt2_type), intent(inout) :: pt2_data
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!
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integer :: i, N
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double precision :: state_average_weight_save(N_states), w(N_states,4)
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@ -138,10 +137,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
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endif
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if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
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pt2=0.d0
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variance=0.d0
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norm2=0.d0
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call ZMQ_selection(N_in, pt2, variance, norm2)
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pt2_data % pt2=0.d0
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pt2_data % variance=0.d0
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pt2_data % norm2=0.d0
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call ZMQ_selection(N_in, pt2_data % pt2, pt2_data % variance, pt2_data % norm2)
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error(:) = 0.d0
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else
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@ -304,10 +303,11 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
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if (i==0) then
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call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w(1,1), w(1,2), w(1,3), w(1,4), b, N)
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pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
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pt2_data % pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1)
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error(pt2_stoch_istate) = w(pt2_stoch_istate,2)
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variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
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norm2(pt2_stoch_istate) = w(pt2_stoch_istate,4)
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pt2_data % variance(pt2_stoch_istate) = w(pt2_stoch_istate,3)
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pt2_data % norm2(pt2_stoch_istate) = w(pt2_stoch_istate,4)
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!TODO SEGV
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else
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call pt2_slave_inproc(i)
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@ -335,10 +335,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm2, N_in)
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TOUCH state_average_weight
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endif
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do k=N_det+1,N_states
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pt2(k) = 0.d0
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pt2_data % pt2(k) = 0.d0
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enddo
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call update_pt2_and_variance_weights(pt2, variance, norm2, N_states)
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call update_pt2_and_variance_weights(pt2_data, N_states)
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end subroutine
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@ -19,15 +19,17 @@ BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
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variance_match_weight(:) = 1.d0
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END_PROVIDER
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subroutine update_pt2_and_variance_weights(pt2, variance, norm2, N_st)
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subroutine update_pt2_and_variance_weights(pt2_data, N_st)
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implicit none
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use selection_types
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BEGIN_DOC
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! Updates the PT2- and Variance- matching weights.
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END_DOC
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integer, intent(in) :: N_st
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double precision, intent(in) :: pt2(N_st)
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double precision, intent(in) :: variance(N_st)
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double precision, intent(in) :: norm2(N_st)
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type(pt2_type), intent(in) :: pt2_data
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double precision :: pt2(N_st)
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double precision :: variance(N_st)
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double precision :: norm2(N_st)
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double precision :: avg, rpt2(N_st), element, dt, x
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integer :: k
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@ -35,6 +37,10 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm2, N_st)
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integer, parameter :: i_itermax = 1
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double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
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pt2(:) = pt2_data % pt2(:)
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variance(:) = pt2_data % variance(:)
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norm2(:) = pt2_data % norm2(:)
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if (i_iter == 0) then
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allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
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memo_pt2(:,:) = 1.d0
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@ -5,5 +5,11 @@ module selection_types
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double precision, pointer :: val(:)
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double precision :: mini
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endtype
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type pt2_type
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double precision, allocatable :: pt2(:)
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double precision, allocatable :: variance(:)
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double precision, allocatable :: norm2(:)
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endtype
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end module
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@ -1,12 +1,15 @@
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subroutine run_stochastic_cipsi
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use selection_types
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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(:), variance(:), norm2(:), rpt2(:), zeros(:)
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double precision, allocatable :: rpt2(:), zeros(:)
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integer :: to_select
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logical, external :: qp_stop
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type(pt2_type) :: pt2_data
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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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@ -19,7 +22,11 @@ subroutine run_stochastic_cipsi
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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), zeros(N_states), rpt2(N_states), norm2(N_states), variance(N_states))
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allocate (zeros(N_states), rpt2(N_states))
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allocate( pt2_data % pt2(N_states) )
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allocate( pt2_data % variance(N_states) )
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allocate( pt2_data % norm2(N_states) )
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double precision :: hf_energy_ref
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logical :: has
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@ -28,10 +35,10 @@ subroutine run_stochastic_cipsi
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relative_error=PT2_relative_error
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zeros = 0.d0
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pt2 = -huge(1.e0)
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pt2_data % pt2 = -huge(1.e0)
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rpt2 = -huge(1.e0)
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norm2 = 0.d0
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variance = huge(1.e0)
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pt2_data % norm2 = 0.d0
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pt2_data % variance = huge(1.e0)
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if (s2_eig) then
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call make_s2_eigenfunction
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@ -65,8 +72,8 @@ subroutine run_stochastic_cipsi
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(variance(1:N_states))) > variance_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(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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@ -75,14 +82,15 @@ subroutine run_stochastic_cipsi
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = max(N_states_diag, to_select)
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pt2 = 0.d0
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variance = 0.d0
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norm2 = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
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norm2, to_select) ! Stochastic PT2 and selection
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pt2_data % pt2 = 0.d0
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pt2_data % variance = 0.d0
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pt2_data % norm2 = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error, &
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to_select) ! Stochastic PT2 and selection
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm2(k))
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rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
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enddo
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correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
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@ -90,7 +98,11 @@ subroutine run_stochastic_cipsi
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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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,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep, &
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pt2_data % pt2, error, &
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pt2_data % variance, &
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pt2_data % norm2, &
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N_det,N_occ_pattern,N_states,psi_s2)
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -121,18 +133,21 @@ subroutine run_stochastic_cipsi
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call save_energy(psi_energy_with_nucl_rep, zeros)
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endif
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pt2(:) = 0.d0
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variance(:) = 0.d0
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norm2(:) = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
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norm2,0) ! Stochastic PT2
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pt2_data % pt2(:) = 0.d0
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pt2_data % variance(:) = 0.d0
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pt2_data % norm2(:) = 0.d0
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, relative_error, error, 0) ! Stochastic PT2
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do k=1,N_states
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rpt2(k) = pt2(k)/(1.d0 + norm2(k))
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rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
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enddo
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
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call print_summary(psi_energy_with_nucl_rep, &
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pt2_data % pt2, error, &
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pt2_data % variance, &
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pt2_data % norm2, &
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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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@ -1,4 +1,4 @@
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subroutine ZMQ_selection(N_in, pt2, variance, norm2)
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subroutine ZMQ_selection(N_in, pt2_data)
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use f77_zmq
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use selection_types
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@ -9,9 +9,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm2)
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type(selection_buffer) :: b
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integer :: i, N
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integer, external :: omp_get_thread_num
|
||||
double precision, intent(out) :: pt2(N_states)
|
||||
double precision, intent(out) :: variance(N_states)
|
||||
double precision, intent(out) :: norm2(N_states)
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
|
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! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
|
||||
|
||||
@ -112,19 +110,20 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm2)
|
||||
enddo
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm2) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2_data) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm2)
|
||||
call selection_collector(zmq_socket_pull, b, N, &
|
||||
pt2_data % pt2, pt2_data % variance, pt2_data % norm2)
|
||||
else
|
||||
call selection_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
|
||||
do i=N_det+1,N_states
|
||||
pt2(i) = 0.d0
|
||||
variance(i) = 0.d0
|
||||
norm2(i) = 0.d0
|
||||
pt2_data % pt2(i) = 0.d0
|
||||
pt2_data % variance(i) = 0.d0
|
||||
pt2_data % norm2(i) = 0.d0
|
||||
enddo
|
||||
if (N_in > 0) then
|
||||
if (s2_eig) then
|
||||
@ -134,12 +133,12 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm2)
|
||||
endif
|
||||
call delete_selection_buffer(b)
|
||||
do k=1,N_states
|
||||
pt2(k) = pt2(k) * f(k)
|
||||
variance(k) = variance(k) * f(k)
|
||||
norm2(k) = norm2(k) * f(k)
|
||||
pt2_data % pt2(k) = pt2_data % pt2(k) * f(k)
|
||||
pt2_data % variance(k) = pt2_data % variance(k) * f(k)
|
||||
pt2_data % norm2(k) = pt2_data % norm2(k) * f(k)
|
||||
enddo
|
||||
|
||||
call update_pt2_and_variance_weights(pt2, variance, norm2, N_states)
|
||||
call update_pt2_and_variance_weights(pt2_data, N_states)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
@ -28,35 +28,41 @@ end
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
use selection_types
|
||||
integer :: i,j,k
|
||||
logical, external :: detEq
|
||||
|
||||
double precision :: pt2(N_states)
|
||||
type(pt2_type) :: pt2_data
|
||||
integer :: degree
|
||||
integer :: n_det_before, to_select
|
||||
double precision :: threshold_davidson_in
|
||||
|
||||
double precision :: E_CI_before(N_states), relative_error, error(N_states), variance(N_states), norm2(N_states), rpt2(N_states)
|
||||
|
||||
pt2(:) = 0.d0
|
||||
allocate( pt2_data % pt2(N_states) )
|
||||
allocate( pt2_data % variance(N_states) )
|
||||
allocate( pt2_data % norm2(N_states) )
|
||||
|
||||
E_CI_before(:) = psi_energy(:) + nuclear_repulsion
|
||||
relative_error=PT2_relative_error
|
||||
|
||||
if (do_pt2) then
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
|
||||
norm2,0) ! Stochastic PT2
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,relative_error,error,0) ! Stochastic PT2
|
||||
else
|
||||
call ZMQ_selection(0, pt2, variance, norm2)
|
||||
call ZMQ_selection(0, pt2_data)
|
||||
endif
|
||||
|
||||
do k=1,N_states
|
||||
rpt2(k) = pt2(k)/(1.d0 + norm2(k))
|
||||
rpt2(k) = pt2_data % pt2(k)/(1.d0 + pt2_data % norm2(k))
|
||||
enddo
|
||||
|
||||
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm2,N_det,N_occ_pattern,N_states,psi_s2)
|
||||
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
|
||||
pt2_data % pt2, error, &
|
||||
pt2_data % variance, &
|
||||
pt2_data % norm2, &
|
||||
N_det,N_occ_pattern,N_states,psi_s2)
|
||||
|
||||
call save_energy(E_CI_before,pt2)
|
||||
call save_energy(E_CI_before,pt2_data % pt2)
|
||||
end
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user