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Removed dependency of AO1 on AO2

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This commit is contained in:
Anthony Scemama 2021-02-09 12:02:14 +01:00
parent 3fec30e4d8
commit 1e3e94a33c
3 changed files with 11 additions and 3 deletions
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8
src/ao_one_e_ints/EZFIO.cfg
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@ -98,3 +98,11 @@ type: Threshold
doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.e-6 default: 1.e-6
[ao_one_e_integrals_threshold]
type: Threshold
doc: If | (p|q) | < `ao_one_e_integrals_threshold` then (p|q) is zero
interface: ezfio,provider,ocaml
default: 1.e-15
ezfio_name: threshold_ao

2
src/ao_one_e_ints/screening.irp.f
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@ -4,7 +4,7 @@ logical function ao_one_e_integral_zero(i,k)
ao_one_e_integral_zero = .False. ao_one_e_integral_zero = .False.
if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
if (ao_overlap_abs(i,k) < ao_integrals_threshold) then if (ao_overlap_abs(i,k) < ao_one_e_integrals_threshold) then
ao_one_e_integral_zero = .True. ao_one_e_integral_zero = .True.
return return
endif endif

4
src/mo_two_e_ints/integrals_3_index.irp.f
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@ -2,9 +2,9 @@
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)] &BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj) ! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
! !
! big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij) ! big_array_exchange_integrals(i,j,k) = <ij|jk> = (ij|kj)
END_DOC END_DOC
integer :: i,j,k,l integer :: i,j,k,l
double precision :: get_two_e_integral double precision :: get_two_e_integral