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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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68
src/MOGuess/mo_ortho_lowdin.irp.f
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@ -1,46 +1,50 @@
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
BEGIN_DOC
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
tmp_matrix(i,j) = 0.d0
END_DOC
integer :: i,j,k,l
double precision :: tmp_matrix(ao_num_align,ao_num),accu
do j=1, ao_num
do i=1, ao_num
tmp_matrix(i,j) = 0.d0
enddo
enddo
enddo
do i = 1, ao_num
tmp_matrix(i,i) = 1.d0
enddo
call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num)
do i = 1, ao_num
do j = 1, ao_num
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
do i=1, ao_num
tmp_matrix(i,i) = 1.d0
enddo
call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num)
do i=1, ao_num
do j=1, ao_num
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
BEGIN_DOC
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
do j = 1, ao_num
accu = 0.d0
do k = 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)
END_DOC
integer :: i,j,k,l
double precision :: c
do j=1, ao_num
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
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
ao_ortho_lowdin_overlap(i,j) = accu
enddo
enddo
END_PROVIDER