PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-15 02:23:51 +01:00
Code Releases Activity

Merge pull request #201 from Ydrnan/qp2_dev

Browse Source 
update i_H_j
This commit is contained in:
Anthony Scemama 2022-05-05 16:36:16 +02:00 committed by GitHub
commit c7f120f35e
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 2 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
src/determinants/slater_rules.irp.f
View File

@ -623,7 +623,8 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
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 == N_int)
@ -681,7 +682,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
case (1)
call get_single_excitation(key_i,key_j,exc,phase,Nint)
!DIR$ FORCEINLINE
call bitstring_to_list_ab(key_i, occ, n_occ_ab, Nint)
if (exc(0,1,1) == 1) then
! Single alpha
m = exc(1,1,1)
@ -700,10 +700,6 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
end select
end
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
use bitmasks
implicit none
@ -1038,7 +1034,6 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
end
subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks
implicit none