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moved the use_pw in ao_one_e_ints

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eginer 2024-11-25 17:55:27 +01:00
parent 8f54963655
commit 91be8820e6
2 changed files with 20 additions and 20 deletions
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20
src/ao_one_e_ints/aos_cgtos.irp.f
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@ -282,3 +282,23 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [logical, use_pw]
implicit none
logical :: exist
use_pw = .false.
call ezfio_has_ao_basis_ao_expo_pw(exist)
if(exist) then
PROVIDE ao_expo_pw_ord_transp
if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true.
endif
END_PROVIDER
! ---

20
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
View File

@ -1672,23 +1672,3 @@ recursive subroutine I_x2_pol_mult_cgtos(c, B_10, B_01, B_00, C_00, D_00, d, nd,
end end
! ---
BEGIN_PROVIDER [logical, use_pw]
implicit none
logical :: exist
use_pw = .false.
call ezfio_has_ao_basis_ao_expo_pw(exist)
if(exist) then
PROVIDE ao_expo_pw_ord_transp
if(maxval(dabs(ao_expo_pw_ord_transp(4,:,:))) .gt. 1d-15) use_pw = .true.
endif
END_PROVIDER
! ---