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removed stupid assert

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This commit is contained in:
Emmanuel Giner 2021-11-05 15:17:39 +01:00
parent 18bb5ee917
commit bb5becf120
2 changed files with 15 additions and 17 deletions
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2
src/dav_general_mat/dav_double_dress_ext_rout.irp.f
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@ -207,8 +207,6 @@ subroutine dav_double_dressed(u_in,H_jj,Dress_jj,Dressing_vec,idx_dress,energies
ASSERT (N_st > 0) ASSERT (N_st > 0)
ASSERT (N_st_diag_in >= N_st) ASSERT (N_st_diag_in >= N_st)
ASSERT (sze > 0) ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Davidson iterations ! Davidson iterations
! =================== ! ===================

30
src/mo_two_e_ints/map_integrals.irp.f
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@ -302,21 +302,21 @@ end
integer(key_kind) :: idx integer(key_kind) :: idx
double precision :: tmp double precision :: tmp
icount = 1 ! Avoid division by zero !icount = 1 ! Avoid division by zero
do j=1,mo_num !do j=1,mo_num
do i=1,j-1 ! do i=1,j-1
call two_e_integrals_index(i,j,j,i,idx) ! call two_e_integrals_index(i,j,j,i,idx)
!DIR$ FORCEINLINE ! !DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,tmp) ! call map_get(mo_integrals_map,idx,tmp)
banned_excitation(i,j) = dabs(tmp) < 1.d-14 ! banned_excitation(i,j) = dabs(tmp) < 1.d-14
banned_excitation(j,i) = banned_excitation(i,j) ! banned_excitation(j,i) = banned_excitation(i,j)
if (banned_excitation(i,j)) icount = icount+2 ! if (banned_excitation(i,j)) icount = icount+2
enddo ! enddo
enddo !enddo
use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1% !use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1%
if (use_banned_excitation) then !if (use_banned_excitation) then
print *, 'Using sparsity of exchange integrals' ! print *, 'Using sparsity of exchange integrals'
endif !endif
END_PROVIDER END_PROVIDER