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wee complex slater rules
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@ -389,11 +389,6 @@ end
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subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij)
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!todo: check hole/particle m/p ordering?
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -415,11 +410,6 @@ subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij)
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end
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subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
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!todo: check hole/particle m/p ordering?
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -438,7 +428,7 @@ subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
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return
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endif
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if(degree==0)then
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hij = dcmplx(diag_H_mat_elem_one_e(key_i,N_int),0.d0)
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hij = dcmplx(diag_h_mat_elem_one_e(key_i,N_int),0.d0)
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else
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call get_single_excitation(key_i,key_j,exc,phase,Nint)
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if (exc(0,1,1) == 1) then
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@ -456,11 +446,6 @@ subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij)
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end
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subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij)
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!todo: check hole/particle m/p ordering?
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -547,7 +532,7 @@ subroutine i_H_j_two_e_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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call single_excitation_wee_complex(key_i,key_j,p,m,spin,phase,hij)
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call single_excitation_wee_complex(key_i,key_j,m,p,spin,phase,hij)
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case (0)
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double precision :: diag_wee_mat_elem
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hij = dcmplx(diag_wee_mat_elem(key_i,Nint),0.d0)
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@ -39,10 +39,7 @@ determinants:
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still need to do implementation
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(done) single_excitations.irp.f
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(done?) single_excitation_two_e.irp.f
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(****) slater_rules.irp.f
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made copies of needed functions for complex
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still need to do implementation
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check indices for complex
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(done?) slater_rules.irp.f
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(done?) slater_rules_wee_mono.irp.f
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check indices for complex
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(done) sort_dets_ab.irp.f
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@ -157,6 +154,7 @@ NOTES:
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indices out of order; needed to switch for complex:
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i_h_j_s2 for singles
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i_h_j for singles
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i_h_j_two_e for singles
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############################
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# utils, ezfio, ... #
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