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Accelerated H_core guess O(N4) -> O(N3)

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This commit is contained in:
Anthony Scemama 2015-03-20 09:03:50 +01:00
parent 3205f83db0
commit 695df46a77
1 changed files with 36 additions and 32 deletions
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24
src/MOGuess/mo_ortho_lowdin.irp.f
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@ -1,15 +1,15 @@
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)] BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC BEGIN_DOC
! matrix of the coefficients of the mos generated by the ! matrix of the coefficients of the mos generated by the
! orthonormalization by the S^{-1/2} canonical transformation of the aos ! 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 ! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
END_DOC END_DOC
implicit none
integer :: i,j,k,l integer :: i,j,k,l
double precision :: tmp_matrix(ao_num_align,ao_num),accu double precision :: tmp_matrix(ao_num_align,ao_num),accu
do i = 1, ao_num
do j=1, ao_num do j=1, ao_num
do i=1, ao_num
tmp_matrix(i,j) = 0.d0 tmp_matrix(i,j) = 0.d0
enddo enddo
enddo enddo
@ -24,23 +24,27 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)] BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
implicit none
BEGIN_DOC BEGIN_DOC
! overlap matrix of the ao_ortho_lowdin ! overlap matrix of the ao_ortho_lowdin
! supposed to be the Identity ! supposed to be the Identity
END_DOC END_DOC
implicit none
integer :: i,j,k,l integer :: i,j,k,l
double precision :: accu double precision :: c
do i = 1, ao_num
do j=1, ao_num 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 k=1, ao_num
do j=1, ao_num
c = 0.d0
do l=1, ao_num 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
enddo enddo
ao_ortho_lowdin_overlap(i,j) = accu
enddo enddo
enddo
END_PROVIDER END_PROVIDER