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Anthony Scemama 2015-05-21 11:41:10 +02:00
parent 23e3f5c5e8
commit 54a1487abb
1 changed files with 9 additions and 9 deletions
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18
src/DensityFit/aux_basis.irp.f
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@ -8,8 +8,8 @@
integer :: align_double integer :: align_double
if (do_pseudo) then if (do_pseudo) then
aux_basis_num_sqrt = ao_num + ao_pseudo_num ! aux_basis_num_sqrt = ao_num + ao_pseudo_num
! aux_basis_num_sqrt = ao_num aux_basis_num_sqrt = ao_num
else else
endif endif
@ -55,13 +55,13 @@ END_PROVIDER
aux_basis_power(i,1:3) = ao_power(i,1:3) aux_basis_power(i,1:3) = ao_power(i,1:3)
enddo enddo
do j=1,ao_pseudo_num ! do j=1,ao_pseudo_num
aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j) ! aux_basis_expo_transp(1,ao_num+j) = 0.5d0*pseudo_ao_expo(j)
aux_basis_coef_transp(1,ao_num+j) = 1.d0 ! aux_basis_coef_transp(1,ao_num+j) = 1.d0
aux_basis_power(ao_num+j,1:3) = 0 ! aux_basis_power(ao_num+j,1:3) = 0
aux_basis_prim_num(ao_num+j) = 1 ! aux_basis_prim_num(ao_num+j) = 1
aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j) ! aux_basis_nucl(ao_num+j) = pseudo_ao_nucl(j)
enddo ! enddo
END_PROVIDER END_PROVIDER