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Safer thresholds in integrals

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This commit is contained in:
Anthony Scemama 2014-09-22 22:00:42 +02:00
parent 8842c1ff76
commit 466fb8eb50
3 changed files with 9 additions and 14 deletions
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4
data/ezfio_defaults
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@ -3,8 +3,8 @@ bielec_integrals
read_mo_integrals False
write_ao_integrals False
write_mo_integrals False
threshold_ao 1.e-12
threshold_mo 1.e-12
threshold_ao 1.e-15
threshold_mo 1.e-15
direct False
cis_dressed

14
src/BiInts/ao_bi_integrals.irp.f
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@ -25,7 +25,7 @@ double precision function ao_bielec_integral(i,j,k,l)
num_l = ao_nucl(l)
ao_bielec_integral = 0.d0
double precision :: thresh
thresh = ao_integrals_threshold
! thresh = ao_integrals_threshold
if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then
do p = 1, 3
@ -80,9 +80,9 @@ double precision function ao_bielec_integral(i,j,k,l)
P_new,P_center,fact_p,pp,p_inv,iorder_p, &
Q_new,Q_center,fact_q,qq,q_inv,iorder_q)
ao_bielec_integral += coef4 * integral
if (abs(integral) < thresh) then
exit
endif
! if (abs(integral) < thresh) then
! exit
! endif
do_r = .True.
do_q = .True.
do_p = .True.
@ -123,9 +123,9 @@ double precision function ao_bielec_integral(i,j,k,l)
I_power(2),J_power(2),K_power(2),L_power(2), &
I_power(3),J_power(3),K_power(3),L_power(3))
ao_bielec_integral += coef4 * integral
if (abs(integral) < thresh) then
exit
endif
! if (abs(integral) < thresh) then
! exit
! endif
do_r = .True.
do_q = .True.
do_p = .True.

5
src/Hartree_Fock/ref_bitmask.irp.f
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@ -55,12 +55,7 @@ END_PROVIDER
! Energy of the reference bitmask used in Slater rules
END_DOC
integer :: occ(N_int*bit_kind_size,2)
integer :: i,j
double precision :: ni,nj
call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int)
call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int)
ref_bitmask_energy = 0.d0