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Merge branch 'master' of github.com:scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2018-07-27 11:08:11 +02:00
commit ce97573105
2 changed files with 19 additions and 7 deletions
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17
src/Bitmask/bitmasks.irp.f
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@ -21,14 +21,17 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ]
! Bitmask to include all possible MOs ! Bitmask to include all possible MOs
END_DOC END_DOC
integer :: i,j,n integer :: i,j,k
n = mod(mo_tot_num-1,bit_kind_size)+1
full_ijkl_bitmask = 0_bit_kind full_ijkl_bitmask = 0_bit_kind
do i=1,N_int-1 do j=1,N_int
full_ijkl_bitmask(i) = not(0_bit_kind) k=0
enddo do i=0,bit_kind_size-1
do i=1,n k=k+1
full_ijkl_bitmask(N_int) = ibset(full_ijkl_bitmask(N_int),i-1) if (mo_class(k) /= 'Deleted') then
full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i)
endif
if (k == mo_tot_num) exit
enddo
enddo enddo
END_PROVIDER END_PROVIDER

9
src/Determinants/Fock_diag.irp.f
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@ -21,10 +21,19 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
if (Ne(1) /= elec_alpha_num) then if (Ne(1) /= elec_alpha_num) then
print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2) print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
call debug_det(det_ref,N_int)
print *, occ(:,1)
print *, occ(:,2)
do i=1,10000
occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
enddo
stop -1 stop -1
endif endif
if (Ne(2) /= elec_beta_num) then if (Ne(2) /= elec_beta_num) then
print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2) print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
do i=1,10000
occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
enddo
stop -1 stop -1
endif endif