diff --git a/src/determinants/slater_rules_wee_mono.irp.f b/src/determinants/slater_rules_wee_mono.irp.f index 92754104..50ec4f79 100644 --- a/src/determinants/slater_rules_wee_mono.irp.f +++ b/src/determinants/slater_rules_wee_mono.irp.f @@ -389,11 +389,6 @@ end subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij) - !todo: check hole/particle m/p ordering? - if (is_complex) then - print*,irp_here,' not implemented for complex' - stop -1 - endif use bitmasks implicit none BEGIN_DOC @@ -415,11 +410,6 @@ subroutine i_H_j_mono_spin_one_e_complex(key_i,key_j,Nint,spin,hij) end subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij) - !todo: check hole/particle m/p ordering? - if (is_complex) then - print*,irp_here,' not implemented for complex' - stop -1 - endif use bitmasks implicit none BEGIN_DOC @@ -438,7 +428,7 @@ subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij) return endif if(degree==0)then - hij = dcmplx(diag_H_mat_elem_one_e(key_i,N_int),0.d0) + hij = dcmplx(diag_h_mat_elem_one_e(key_i,N_int),0.d0) else call get_single_excitation(key_i,key_j,exc,phase,Nint) if (exc(0,1,1) == 1) then @@ -456,11 +446,6 @@ subroutine i_H_j_one_e_complex(key_i,key_j,Nint,hij) end subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij) - !todo: check hole/particle m/p ordering? - if (is_complex) then - print*,irp_here,' not implemented for complex' - stop -1 - endif use bitmasks implicit none BEGIN_DOC @@ -547,7 +532,7 @@ subroutine i_H_j_two_e_complex(key_i,key_j,Nint,hij) p = exc(1,2,2) spin = 2 endif - call single_excitation_wee_complex(key_i,key_j,p,m,spin,phase,hij) + call single_excitation_wee_complex(key_i,key_j,m,p,spin,phase,hij) case (0) double precision :: diag_wee_mat_elem hij = dcmplx(diag_wee_mat_elem(key_i,Nint),0.d0) diff --git a/src/utils_complex/qp2-pbc-diff.txt b/src/utils_complex/qp2-pbc-diff.txt index 0146fc16..0034c4ac 100644 --- a/src/utils_complex/qp2-pbc-diff.txt +++ b/src/utils_complex/qp2-pbc-diff.txt @@ -39,10 +39,7 @@ determinants: still need to do implementation (done) single_excitations.irp.f (done?) single_excitation_two_e.irp.f - (****) slater_rules.irp.f - made copies of needed functions for complex - still need to do implementation - check indices for complex + (done?) slater_rules.irp.f (done?) slater_rules_wee_mono.irp.f check indices for complex (done) sort_dets_ab.irp.f @@ -157,6 +154,7 @@ NOTES: indices out of order; needed to switch for complex: i_h_j_s2 for singles i_h_j for singles + i_h_j_two_e for singles ############################ # utils, ezfio, ... #