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added s_half_inv_complex and s_half_complex

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This commit is contained in:
Kevin Gasperich 2020-01-29 15:39:20 -06:00
parent 4e5cae41d2
commit e64faf2845
1 changed files with 93 additions and 0 deletions
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93
src/ao_one_e_ints/ao_overlap.irp.f
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@ -239,6 +239,65 @@ BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]
enddo
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_half_inv_complex, (AO_num,AO_num) ]
BEGIN_DOC
! :math:`X = S^{-1/2}` obtained by SVD
END_DOC
implicit none
integer :: num_linear_dependencies
integer :: LDA, LDC
double precision, allocatable :: D(:)
complex*16, allocatable :: U(:,:),Vt(:,:)
integer :: info, i, j, k
double precision, parameter :: threshold_overlap_AO_eigenvalues = 1.d-6
LDA = size(AO_overlap,1)
LDC = size(S_half_inv_complex,1)
allocate( &
U(LDC,AO_num), &
Vt(LDA,AO_num), &
D(AO_num))
call svd_complex( &
ao_overlap_complex,LDA, &
U,LDC, &
D, &
Vt,LDA, &
AO_num,AO_num)
num_linear_dependencies = 0
do i=1,AO_num
print*,D(i)
if(abs(D(i)) <= threshold_overlap_AO_eigenvalues) then
D(i) = 0.d0
num_linear_dependencies += 1
else
ASSERT (D(i) > 0.d0)
D(i) = 1.d0/sqrt(D(i))
endif
do j=1,AO_num
S_half_inv_complex(j,i) = 0.d0
enddo
enddo
write(*,*) 'linear dependencies',num_linear_dependencies
do k=1,AO_num
if(D(k) /= 0.d0) then
do j=1,AO_num
do i=1,AO_num
S_half_inv_complex(i,j) = S_half_inv_complex(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
endif
enddo
END_PROVIDER
@ -276,3 +335,37 @@ BEGIN_PROVIDER [ double precision, S_half, (ao_num,ao_num) ]
END_PROVIDER
BEGIN_PROVIDER [ complex*16, S_half_complex, (ao_num,ao_num) ]
implicit none
BEGIN_DOC
! :math:`S^{1/2}`
END_DOC
integer :: i,j,k
complex*16, allocatable :: U(:,:)
complex*16, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
allocate(U(ao_num,ao_num),Vt(ao_num,ao_num),D(ao_num))
call svd_complex(ao_overlap_complex,size(ao_overlap_complex,1),U,size(U,1),D,Vt,size(Vt,1),ao_num,ao_num)
do i=1,ao_num
D(i) = dsqrt(D(i))
do j=1,ao_num
S_half_complex(j,i) = (0.d0,0.d0)
enddo
enddo
do k=1,ao_num
do j=1,ao_num
do i=1,ao_num
S_half_complex(i,j) = S_half_complex(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
enddo
deallocate(U,Vt,D)
END_PROVIDER