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Merge pull request #201 from Ydrnan/qp2_dev

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update i_H_j
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Anthony Scemama 2022-05-05 16:36:16 +02:00 committed by GitHub
commit c7f120f35e
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1 changed files with 2 additions and 7 deletions
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7
src/determinants/slater_rules.irp.f
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@ -624,6 +624,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
double precision :: diag_H_mat_elem, phase double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2) integer :: n_occ_ab(2)
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
PROVIDE ao_one_e_integrals mo_one_e_integrals
ASSERT (Nint > 0) ASSERT (Nint > 0)
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
@ -681,7 +682,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
case (1) case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint) call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then if (exc(0,1,1) == 1) then
! Single alpha ! Single alpha
m = exc(1,1,1) m = exc(1,1,1)
@ -700,10 +700,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
end select end select
end end
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
use bitmasks use bitmasks
implicit none implicit none
@ -1038,7 +1034,6 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
end end
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks use bitmasks
implicit none implicit none