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mixed one-e integrals work

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eginer 2024-12-06 15:05:47 +01:00
parent 210179e8a0
commit 7bce3135aa
2 changed files with 39 additions and 2 deletions
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21
plugins/local/extra_basis_int/extra_basis_int.irp.f
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@ -4,7 +4,8 @@ program extra_basis_int
! TODO : Put the documentation of the program here ! TODO : Put the documentation of the program here
END_DOC END_DOC
! call test_overlap ! call test_overlap
call routine_test_pot_ne ! call routine_test_pot_ne
call routine_test_pot_ne_mixed
end end
subroutine test_overlap subroutine test_overlap
@ -48,3 +49,21 @@ subroutine routine_test_pot_ne
enddo enddo
end end
subroutine routine_test_pot_ne_mixed
implicit none
integer :: i,j
double precision :: integral, C_center(3), mu_in
double precision :: NAI_pol_mult_erf_ao_extra_mixed
C_center(1) = 0.1d0
C_center(2) = -0.3d0
C_center(3) = 0.8d0
mu_in = 1.d10
do j = 1, ao_num
do i = 1, ao_extra_num
integral = NAI_pol_mult_erf_ao_extra_mixed(i, j, mu_in, C_center)
write(33,*)integral
enddo
enddo
end

20
plugins/local/extra_basis_int/ref_extra_basis.irp.f
View File

@ -1,7 +1,8 @@
program pouet program pouet
implicit none implicit none
! call ref_overlap ! call ref_overlap
call ref_pot ! call ref_pot
call ref_pot_mixed
end end
@ -31,5 +32,22 @@ subroutine ref_pot
write(34,*)j,i,integral write(34,*)j,i,integral
enddo enddo
enddo enddo
end
subroutine ref_pot_mixed
implicit none
integer ::i,j
double precision :: integral, C_center(3), mu_in
double precision :: NAI_pol_mult_erf_ao
C_center(1) = 0.1d0
C_center(2) = -0.3d0
C_center(3) = 0.8d0
mu_in = 1.d10
do i=1, 5
do j = 6, ao_num
integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
write(34,*)integral
enddo
enddo
end end