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Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints

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This commit is contained in:
Anthony Scemama 2024-11-26 16:55:57 +01:00
parent 560406c1fd
commit c35278cddb
4 changed files with 30 additions and 28 deletions
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19
src/ao_basis/aos.irp.f
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@ -339,3 +339,22 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ]
ao_l_char_space(i) = give_ao_character_space ao_l_char_space(i) = give_ao_character_space
enddo enddo
END_PROVIDER 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

10
src/ao_one_e_ints/ao_one_e_ints.irp.f
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@ -45,13 +45,3 @@ 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

18
src/ao_two_e_ints/two_e_coul_integrals_cgtos.irp.f
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@ -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
! ---

11
src/mo_one_e_ints/mo_one_e_ints.irp.f
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@ -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) call nullify_small_elements(mo_num,mo_num,mo_one_e_integrals,size(mo_one_e_integrals,1),1.d-15)
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