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fixed kpts cipsi
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e638a640f0
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@ -214,6 +214,37 @@ subroutine print_spindet(string,Nint)
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end
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subroutine debug_single_spindet(string,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Subroutine to print the content of a determinant in '+-' notation and
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! hexadecimal representation.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint)
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character*(2048) :: output(1)
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call bitstring_to_hexa( output(1), string(1), Nint )
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print *, trim(output(1))
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call print_single_spindet(string,Nint)
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end
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subroutine print_single_spindet(string,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Subroutine to print the content of a determinant using the '+-' notation
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint)
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character*(2048) :: output(1)
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call bitstring_to_str( output(1), string(1), Nint )
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print *, trim(output(1))
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end
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logical function is_integer_in_string(bite,string,Nint)
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use bitmasks
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implicit none
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@ -426,12 +426,16 @@ BEGIN_PROVIDER [ integer(bit_kind), kpts_bitmask , (N_int,kpt_num) ]
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integer :: k,i,di
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integer :: tmp_mo_list(mo_num_per_kpt)
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kpts_bitmask = 0_bit_kind
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print*,'kpts bitmask'
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do k=1,kpt_num
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di=(k-1)*mo_num_per_kpt
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do i=1,mo_num_per_kpt
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tmp_mo_list(i) = i+di
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enddo
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call list_to_bitstring( kpts_bitmask(1,k), tmp_mo_list, mo_num_per_kpt, N_int)
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!debugging
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print*,'k'
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call debug_single_spindet(kpts_bitmask(1,k),N_int)
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enddo
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END_PROVIDER
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@ -110,6 +110,7 @@ subroutine run_stochastic_cipsi
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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_debug_fci()
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call save_energy(psi_energy_with_nucl_rep, rpt2)
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@ -508,9 +508,11 @@ END_PROVIDER
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print *,'kh1 = ',kh1
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print *,'kp1 = ',kp1
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!call debug_det(tmp_det,N_int)
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!call debug_spindet(tmp_det2,N_int)
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call debug_single_spindet(tmp_det(1,1),N_int)
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call debug_single_spindet(tmp_det2,N_int)
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call debug_single_spindet(tmp_det(1,2),N_int)
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!call print_spindet(tmp_det2,N_int)
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!stop -2
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stop -2
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endif
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do m=1,N_states
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ckl = dconjg(psi_bilinear_matrix_values_complex(k_a,m))*psi_bilinear_matrix_values_complex(l,m) * phase
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@ -587,7 +589,10 @@ END_PROVIDER
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print *,'ip1 = ',ip1
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print *,'kh1 = ',kh1
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print *,'kp1 = ',kp1
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!stop -3
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call debug_single_spindet(tmp_det(1,2),N_int)
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call debug_single_spindet(tmp_det2,N_int)
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call debug_single_spindet(tmp_det(1,1),N_int)
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stop -3
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endif
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do m=1,N_states
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ckl = dconjg(psi_bilinear_matrix_transp_values_complex(k_b,m))*psi_bilinear_matrix_transp_values_complex(l,m) * phase
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@ -2418,9 +2418,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
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complex*16 :: get_two_e_integral_complex
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integer :: m,n,p,q
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integer :: i,j,k
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integer :: ih1,ih2,ip1,ip2,kh1,kh2,kp1,kp2
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integer :: occ(Nint*bit_kind_size,2)
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double precision :: diag_H_mat_elem, phase
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integer :: n_occ_ab(2)
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logical :: is_allowed
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals_complex
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ASSERT (Nint > 0)
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@ -2439,11 +2441,38 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
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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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call double_allowed_mo_kpts(exc(1,1,1),exc(1,1,2),exc(1,2,1),exc(1,2,2),is_allowed)
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if (.not.is_allowed) then
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hij = (0.d0,0.d0)
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return
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endif
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! Single alpha, single 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_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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ih1 = mod(exc(1,1,1)-1,mo_num_per_kpt)+1
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ih2 = mod(exc(1,1,2)-1,mo_num_per_kpt)+1
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kh1 = (exc(1,1,1)-1)/mo_num_per_kpt+1
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kh2 = (exc(1,1,2)-1)/mo_num_per_kpt+1
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ip1 = mod(exc(1,2,1)-1,mo_num_per_kpt)+1
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kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1
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if(kp1.ne.kh2) then
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print*,'problem with hij kpts: ',irp_here
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stop -4
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endif
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hij = phase * big_array_exchange_integrals_kpts(ih1,kh1,ih2,ip1,kp1)
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!hij = phase * big_array_exchange_integrals_complex(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_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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ih1 = mod(exc(1,1,1)-1,mo_num_per_kpt)+1
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kh1 = (exc(1,1,1)-1)/mo_num_per_kpt+1
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ip1 = mod(exc(1,2,1)-1,mo_num_per_kpt)+1
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kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1
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ip2 = mod(exc(1,2,2)-1,mo_num_per_kpt)+1
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kp2 = (exc(1,2,2)-1)/mo_num_per_kpt+1
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if(kp2.ne.kh1) then
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print*,'problem with hij kpts: ',irp_here
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stop -4
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endif
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hij = phase * big_array_exchange_integrals_kpts(ip1,kp1,ih1,ip2,kp2)
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!hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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hij = phase*get_two_e_integral_complex( &
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exc(1,1,1), &
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@ -2452,6 +2481,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
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exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
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endif
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else if (exc(0,1,1) == 2) then
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call double_allowed_mo_kpts(exc(1,1,1),exc(2,1,1),exc(1,2,1),exc(2,2,1),is_allowed)
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if (.not.is_allowed) then
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hij = (0.d0,0.d0)
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return
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endif
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! Double alpha
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hij = phase*(get_two_e_integral_complex( &
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exc(1,1,1), &
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@ -2464,6 +2498,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
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exc(2,2,1), &
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exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
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else if (exc(0,1,2) == 2) then
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call double_allowed_mo_kpts(exc(1,1,2),exc(2,1,2),exc(1,2,2),exc(2,2,2),is_allowed)
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if (.not.is_allowed) then
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hij = (0.d0,0.d0)
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return
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endif
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! Double beta
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hij = phase*(get_two_e_integral_complex( &
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exc(1,1,2), &
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@ -2491,6 +2530,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
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p = exc(1,2,2)
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spin = 2
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endif
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!if m,p not from same kpt, single not allowed
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if (int((m-1)/mo_num_per_kpt + 1).ne.int((p-1)/mo_num_per_kpt + 1)) then
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hij = (0.d0,0.d0)
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return
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endif
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!call get_single_excitation_from_fock_complex(key_i,key_j,m,p,spin,phase,hij)
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call get_single_excitation_from_fock_kpts(key_i,key_j,m,p,spin,phase,hij)
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@ -2775,10 +2819,12 @@ subroutine i_H_j_single_spin_complex(key_i,key_j,Nint,spin,hij)
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integer :: exc(0:2,2)
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double precision :: phase
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PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
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!PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
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PROVIDE big_array_exchange_integrals_kpts mo_two_e_integrals_in_map
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call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
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call get_single_excitation_from_fock_complex(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
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!call get_single_excitation_from_fock_complex(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
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call get_single_excitation_from_fock_kpts(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
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end
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subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij)
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@ -102,3 +102,15 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
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end subroutine
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subroutine print_debug_fci
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implicit none
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integer :: i
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do i=1,n_det
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print'(2((F25.15),2X))',psi_coef_complex(i,1)
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call debug_det(psi_det(1,1,i),n_int)
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enddo
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print*,'hamiltonian'
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do i=1,n_det
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print '(1000(F25.15))',h_matrix_all_dets_complex(i,:)
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enddo
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end subroutine
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@ -1,4 +1,16 @@
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subroutine double_allowed_mo_kpts(h1,h2,p1,p2,is_allowed)
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implicit none
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integer, intent(in) :: h1,h2,p1,p2
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logical, intent(out) :: is_allowed
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integer :: kh1,kh2,kp1,kp2
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kh1 = (h1-1)/mo_num_per_kpt+1
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kh2 = (h2-1)/mo_num_per_kpt+1
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kp1 = (p1-1)/mo_num_per_kpt+1
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kp2 = (p2-1)/mo_num_per_kpt+1
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call double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
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end subroutine
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subroutine add_integrals_to_map_complex(mask_ijkl)
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use map_module
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@ -29,3 +29,12 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
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print *, 'kconserv written to disk'
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endif
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END_PROVIDER
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subroutine double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
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implicit none
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integer, intent(in) :: kh1,kh2,kp1,kp2
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logical, intent(out) :: is_allowed
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is_allowed = (kconserv(kh1,kh2,kp1) == kp2)
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end subroutine
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@ -15,7 +15,9 @@ subroutine run
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do k=1,mo_num
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do l=1,mo_num
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tmp_cmplx = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
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print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
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if (cdabs(tmp_cmplx).gt. 1d-12) then
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print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
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endif
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enddo
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enddo
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enddo
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@ -1,4 +1,13 @@
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kpts:
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changed matrices to block diagonal (1-e ints, fock, 1rdm)
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double_allowed_mo_kpts(h1,h2,p1,p2,is_allowed)
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{h,p}{1,2} indices in total mo_num (not per kpt)
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double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
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k{h,p}{1,2} k-point indices
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only allow momentum-conserving excitations
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todo:
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change everything to be blocked by kpt
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