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QuantumPackage/plugins/local/non_h_ints_mu/jast_1e_utils.irp.f
2024-01-17 11:10:28 +01:00

104 lines
2.5 KiB
Fortran

! ---
subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
implicit none
integer , intent(in) :: dim_fit
double precision, intent(out) :: coef_fit(dim_fit)
integer :: i, ipoint
double precision :: g
double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
double precision, allocatable :: u1e_tmp(:)
PROVIDE j1e_type
PROVIDE int2_u2e_ao
PROVIDE elec_alpha_num elec_beta_num elec_num
PROVIDE mo_coef
PROVIDE ao_overlap
! --- --- ---
! get u1e(r)
allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
, 0.d0, Pa, size(Pa, 1))
if(elec_alpha_num .eq. elec_beta_num) then
Pb = Pa
else
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
, 0.d0, Pb, size(Pb, 1))
endif
Pt = Pa + Pb
allocate(u1e_tmp(n_points_final_grid))
g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao, ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
FREE int2_u2e_ao
deallocate(Pa, Pb, Pt)
! --- --- ---
! get A & b
allocate(A(ao_num,ao_num), b(ao_num))
A(1:ao_num,1:ao_num) = ao_overlap(1:ao_num,1:ao_num)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
b(i) = 0.d0
do ipoint = 1, n_points_final_grid
b(i) = b(i) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * u1e_tmp(ipoint)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(u1e_tmp)
! --- --- ---
! solve Ax = b
allocate(A_inv(ao_num,ao_num))
call get_inverse(A, ao_num, ao_num, A_inv, ao_num)
deallocate(A)
! coef_fit = A_inv x b
call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
!integer :: j, k
!double precision :: tmp
!print *, ' check A_inv'
!do i = 1, ao_num
! tmp = 0.d0
! do j = 1, ao_num
! tmp += ao_overlap(i,j) * coef_fit(j)
! enddo
! tmp = tmp - b(i)
! print*, i, tmp
!enddo
deallocate(A_inv, b)
return
end
! ---