diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index 09604487..c9213f47 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -339,3 +339,22 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ] ao_l_char_space(i) = give_ao_character_space enddo 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 + diff --git a/src/ao_one_e_ints/ao_one_e_ints.irp.f b/src/ao_one_e_ints/ao_one_e_ints.irp.f index 431a75fc..2c6b8e7e 100644 --- a/src/ao_one_e_ints/ao_one_e_ints.irp.f +++ b/src/ao_one_e_ints/ao_one_e_ints.irp.f @@ -45,13 +45,3 @@ BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)] END_PROVIDER - -BEGIN_PROVIDER [ double precision, ao_one_e_integrals_from_mo, (ao_num, ao_num)] - implicit none - BEGIN_DOC -! Integrals of the one e hamiltonian obtained from the integrals on the MO basis -! -! WARNING : this is equal to ao_one_e_integrals only if the AO and MO basis have the same number of functions - END_DOC - call mo_to_ao(mo_one_e_integrals,mo_num,ao_one_e_integrals_from_mo,ao_num) -END_PROVIDER diff --git a/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f b/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f index a7521b78..14be57e8 100644 --- a/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f +++ b/src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f @@ -1674,21 +1674,3 @@ 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 - -! --- - diff --git a/src/mo_one_e_ints/mo_one_e_ints.irp.f b/src/mo_one_e_ints/mo_one_e_ints.irp.f index fba55beb..19cd2159 100644 --- a/src/mo_one_e_ints/mo_one_e_ints.irp.f +++ b/src/mo_one_e_ints/mo_one_e_ints.irp.f @@ -21,3 +21,14 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)] call nullify_small_elements(mo_num,mo_num,mo_one_e_integrals,size(mo_one_e_integrals,1),1.d-15) END_PROVIDER + + +BEGIN_PROVIDER [ double precision, ao_one_e_integrals_from_mo, (ao_num, ao_num)] + implicit none + BEGIN_DOC +! Integrals of the one e hamiltonian obtained from the integrals on the MO basis +! +! WARNING : this is equal to ao_one_e_integrals only if the AO and MO basis have the same number of functions + END_DOC + call mo_to_ao(mo_one_e_integrals,mo_num,ao_one_e_integrals_from_mo,ao_num) +END_PROVIDER