mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Accelerated H_core guess O(N4) -> O(N3)
This commit is contained in:
parent
3205f83db0
commit
695df46a77
@ -1,15 +1,15 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_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_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: tmp_matrix(ao_num_align,ao_num),accu
|
||||
do i = 1, ao_num
|
||||
do j=1, ao_num
|
||||
do i=1, ao_num
|
||||
tmp_matrix(i,j) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
@ -24,23 +24,27 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
|
||||
enddo
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! overlap matrix of the ao_ortho_lowdin
|
||||
! supposed to be the Identity
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
double precision :: accu
|
||||
do i = 1, ao_num
|
||||
double precision :: c
|
||||
do j=1, ao_num
|
||||
accu = 0.d0
|
||||
do i=1, ao_num
|
||||
ao_ortho_lowdin_overlap(i,j) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
do k=1, ao_num
|
||||
do j=1, ao_num
|
||||
c = 0.d0
|
||||
do l=1, ao_num
|
||||
accu = accu + ao_ortho_lowdin_coef(i,k) * ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
|
||||
c = ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
|
||||
enddo
|
||||
do i=1, ao_num
|
||||
ao_ortho_lowdin_overlap(i,j) += ao_ortho_lowdin_coef(i,k) * c
|
||||
enddo
|
||||
enddo
|
||||
ao_ortho_lowdin_overlap(i,j) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
Loading…
Reference in New Issue
Block a user