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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct

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Emmanuel Giner LCT 2019-05-31 15:35:01 +02:00
commit 9acc90d659
2 changed files with 5 additions and 2 deletions
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2
src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
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@ -15,6 +15,8 @@ double precision function ao_two_e_integral_erf(i,j,k,l)
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3) integer :: iorder_p(3), iorder_q(3)
double precision :: ao_two_e_integral_schwartz_accel_erf double precision :: ao_two_e_integral_schwartz_accel_erf
provide mu_erf
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l) ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l)

5
src/ao_two_e_ints/map_integrals.irp.f
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@ -328,11 +328,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s
use map_module use map_module
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map . ! Gets multiple AO two-electron integrals from the AO map .
! All non-zero i are retrieved for j,k,l fixed. ! All non-zero i are retrieved for j,k,l fixed.
END_DOC END_DOC
double precision, intent(in) :: thresh double precision, intent(in) :: thresh
integer, intent(in) :: j,l, n_list,list(2,sze_max),sze_max integer, intent(in) :: sze_max
integer, intent(in) :: j,l, n_list,list(2,sze_max)
real(integral_kind), intent(out) :: out_val(sze_max) real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int integer, intent(out) :: out_val_index(2,sze_max),non_zero_int