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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
qp2/src/ao_one_e_ints/ao_ortho_canonical.irp.f
Anthony Scemama 88cffcb269
Some checks failed
continuous-integration/drone/push Build is failing
Force MOs to be on axes. Nice for atoms
2024-04-05 17:51:48 +02:00

170 lines
4.9 KiB
Fortran

BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ integer, ao_cart_to_sphe_num ]
implicit none
BEGIN_DOC
! Coefficients to go from cartesian to spherical coordinates in the current
! basis set
END_DOC
integer :: i
integer, external :: ao_power_index
integer :: ibegin,j,k
integer :: prev
prev = 0
ao_cart_to_sphe_coef(:,:) = 0.d0
! Assume order provided by ao_power_index
i = 1
ao_cart_to_sphe_num = 0
do while (i <= ao_num)
select case ( ao_l(i) )
case (0)
ao_cart_to_sphe_num += 1
ao_cart_to_sphe_coef(i,ao_cart_to_sphe_num) = 1.d0
i += 1
BEGIN_TEMPLATE
case ($SHELL)
if (ao_power(i,1) == $SHELL) then
do k=1,size(cart_to_sphe_$SHELL,2)
do j=1,size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_coef(i+j-1,ao_cart_to_sphe_num+k) = cart_to_sphe_$SHELL(j,k)
enddo
enddo
i += size(cart_to_sphe_$SHELL,1)
ao_cart_to_sphe_num += size(cart_to_sphe_$SHELL,2)
endif
SUBST [ SHELL ]
1;;
2;;
3;;
4;;
5;;
6;;
7;;
8;;
9;;
END_TEMPLATE
case default
stop 'Error in ao_cart_to_sphe : angular momentum too high'
end select
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_overlap, (ao_cart_to_sphe_num,ao_cart_to_sphe_num) ]
implicit none
BEGIN_DOC
! |AO| overlap matrix in the spherical basis set
END_DOC
double precision, allocatable :: S(:,:)
allocate (S(ao_cart_to_sphe_num,ao_num))
call dgemm('T','N',ao_cart_to_sphe_num,ao_num,ao_num, 1.d0, &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), &
ao_overlap,size(ao_overlap,1), 0.d0, &
S, size(S,1))
call dgemm('N','N',ao_cart_to_sphe_num,ao_cart_to_sphe_num,ao_num, 1.d0, &
S, size(S,1), &
ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1), 0.d0, &
ao_cart_to_sphe_overlap,size(ao_cart_to_sphe_overlap,1))
deallocate(S)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_num) ]
implicit none
BEGIN_DOC
! Inverse of :c:data:`ao_cart_to_sphe_coef`
END_DOC
call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),&
ao_num,ao_cart_to_sphe_num, &
ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num,ao_num)]
implicit none
BEGIN_DOC
! ao_ortho_canonical_coef^(-1)
END_DOC
call get_inverse(ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),&
ao_num, ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num,ao_num)]
&BEGIN_PROVIDER [ integer, ao_ortho_canonical_num ]
implicit none
BEGIN_DOC
! matrix of the coefficients of the mos generated by the
! orthonormalization by the S^{-1/2} canonical transformation of the aos
! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
END_DOC
integer :: i
ao_ortho_canonical_coef = 0.d0
do i=1,ao_num
ao_ortho_canonical_coef(i,i) = 1.d0
enddo
call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off")
if (ao_cartesian) then
ao_ortho_canonical_num = ao_num
call ortho_canonical(ao_overlap,size(ao_overlap,1), &
ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), &
ao_ortho_canonical_num, lin_dep_cutoff)
else
double precision, allocatable :: S(:,:)
allocate(S(ao_cart_to_sphe_num,ao_cart_to_sphe_num))
S = 0.d0
do i=1,ao_cart_to_sphe_num
S(i,i) = 1.d0
enddo
ao_ortho_canonical_num = ao_cart_to_sphe_num
call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), &
ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff)
call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, &
ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), &
S, size(S,1), &
0.d0, ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1))
deallocate(S)
endif
FREE ao_overlap
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]
implicit none
BEGIN_DOC
! overlap matrix of the ao_ortho_canonical.
! Expected to be the Identity
END_DOC
integer :: i,j,k,l
double precision :: c
do j=1, ao_ortho_canonical_num
do i=1, ao_ortho_canonical_num
ao_ortho_canonical_overlap(i,j) = 0.d0
enddo
enddo
do j=1, ao_ortho_canonical_num
do k=1, ao_num
c = 0.d0
do l=1, ao_num
c += ao_ortho_canonical_coef(l,j) * ao_overlap(l,k)
enddo
do i=1, ao_ortho_canonical_num
ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(k,i) * c
enddo
enddo
enddo
END_PROVIDER