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working on extra_basis_int

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eginer 2025-03-11 18:37:00 +01:00
parent d20ac13c4f
commit 3552856ca7
4 changed files with 47 additions and 8 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3 Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091

22
plugins/local/extra_basis_int/extra_basis_int.irp.f
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@ -11,18 +11,28 @@ program extra_basis_int
! call routine_pot_ne ! call routine_pot_ne
! call routine_test_pot_ne_extra_mixed ! call routine_test_pot_ne_extra_mixed
! call routine_test_coul_1s ! call routine_test_coul_1s
call print_v_ne_extra_basis ! call print_v_ne_extra_basis
call print_v_ne_basis ! call print_v_ne_basis
call test_v_ne_a_extra_basis
end end
subroutine test_v_ne_a_extra_basis
implicit none
integer :: i,j
do i = 1, ao_extra_num
write(*,'(100(F16.10,X))')pot_vne_A_extra_basis(1:ao_extra_num,i)
enddo
end
subroutine test_overlap subroutine test_overlap
implicit none implicit none
integer :: i,j integer :: i,j
do i = 1, ao_extra_num do i = 1, ao_num
do j = 1, ao_extra_num ! do j = 1, ao_num
write(33,*)ao_extra_overlap(j,i) write(33,'(100(F16.10,X))')ao_extra_overlap_mixed(i,1:ao_extra_num)
enddo ! enddo
enddo enddo
end end

29
plugins/local/extra_basis_int/pot_ao_ints.irp.f
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@ -1,3 +1,32 @@
BEGIN_PROVIDER [ double precision, pot_vne_A_extra_basis, (ao_extra_num,ao_extra_num)]
implicit none
BEGIN_DOC
!
! Computes the following integral :
! $\sum_{R in nuclei} -Z <chi_i|1/|r-R||chi_j>$
!
!
! where $\chi_i(r)$ AND $\chi_j(r)$ belongs to the extra basis
END_DOC
integer :: mu,nu,k_nucl
double precision :: mu_in, R_nucl(3),charge_nucl, integral
double precision :: NAI_pol_mult_erf_ao_extra
mu_in = 10.d0**10
pot_vne_A_extra_basis = 0.d0
do mu = 1, ao_extra_num
do nu = 1, ao_extra_num
do k_nucl = 1, nucl_num
R_nucl(1:3) = nucl_coord_transp(1:3,k_nucl)
charge_nucl = nucl_charge(k_nucl)
integral = NAI_pol_mult_erf_ao_extra(mu, nu, mu_in, R_nucl)
pot_vne_A_extra_basis(nu,mu) += -integral * charge_nucl
enddo
enddo
enddo
END_PROVIDER
double precision function NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, C_center) double precision function NAI_pol_mult_erf_ao_extra(i_ao, j_ao, mu_in, C_center)

2
src/ao_extra_basis/qp_copy_extra_basis
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@ -58,7 +58,7 @@ do
done done
i=primitives_normalized i=primitives_normalized
newfile=primitives_normalized_extra newfile=primitives_normalized_extra
cp ${EZFIO_extra}/ao_basis/$i ${EZFIO_target}/ao_extra_basis/$newfile cp ${EZFIO_extra}/basis/$i ${EZFIO_target}/ao_extra_basis/$newfile
echo "COPYING ALL DATA FROM "$EZFIO_extra"/aux_quantities/ to "${EZFIO_target}"/ao_extra_basis/" echo "COPYING ALL DATA FROM "$EZFIO_extra"/aux_quantities/ to "${EZFIO_target}"/ao_extra_basis/"
i=data_one_e_dm_tot_ao.gz i=data_one_e_dm_tot_ao.gz