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fixed compilation bugs
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@ -653,8 +653,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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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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integer, allocatable :: keys(:,:)
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integer :: nkeys
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if(sp == 3) then
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@ -795,11 +795,11 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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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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integer :: sze_buffer
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sze_buffer = 5 * mo_num ** 2
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allocate(keys(4,sze_buffer),values(sze_buffer))
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integer, allocatable :: keys(:,:)
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integer :: nkeys
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integer :: sze_buff
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sze_buff = 5 * mo_num ** 2
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allocate(keys(4,sze_buff),values(sze_buff))
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nkeys = 0
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if(sp == 3) then
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s1 = 1
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@ -889,7 +889,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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coef(istate) = e_pert / alpha_h_psi
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pt2(istate) = pt2(istate) + e_pert
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variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
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norm(istate) = norm(istate) + coef * coef
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norm(istate) = norm(istate) + coef(istate) * coef(istate)
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if (weight_selection /= 5) then
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! Energy selection
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@ -2,11 +2,12 @@ use bitmasks
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subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
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implicit none
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integer, intent(in) :: n_det_connection,nkeys,sze_buff
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integer, intent(in) :: n_det_connection,nkeys
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double precision, intent(in) :: coef(N_states)
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integer(bit_kind), intent(in) :: det(N_int,2)
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integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
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integer, intent(in) :: keys(4,sze_buff)
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double precision, intent(in) :: values(sze_buff)
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double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states)
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integer, intent(inout) :: keys(4,sze_buff),sze_buff
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double precision, intent(inout) :: values(sze_buff)
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end
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