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moved ao_one_e_integrals_from_mo into mo_one_e_ints

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eginer 2024-11-20 18:26:27 +01:00
parent d505c26c79
commit 8f54963655
3 changed files with 10 additions and 9 deletions
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1
plugins/local/basis_correction/print_n2_related_stuff.irp.f
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@ -14,4 +14,5 @@ subroutine routine
implicit none implicit none
print*,'average_extrapolated_on_top = ',average_extrapolated_on_top print*,'average_extrapolated_on_top = ',average_extrapolated_on_top
print*,'average_on_top = ',average_on_top print*,'average_on_top = ',average_on_top
print*,'mu_average_prov = ',mu_average_prov
end end

9
src/ao_one_e_ints/ao_one_e_ints.irp.f
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@ -46,12 +46,3 @@ BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)]
END_PROVIDER 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

9
src/mo_one_e_ints/ao_to_mo.irp.f
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@ -64,3 +64,12 @@ BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
END_PROVIDER 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