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QuantumPackage/src/utils/linear_algebra.irp.f

2063 lines
52 KiB
Fortran
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subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none
BEGIN_DOC
! Compute A = U.D.Vt
!
! LDx : leftmost dimension of x
!
! Dimension of A is m x n
!
END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: U(LDU,min(m,n))
double precision,intent(out) :: Vt(LDVt,n)
double precision,intent(out) :: D(min(m,n))
double precision,allocatable :: work(:)
integer :: info, lwork, i, j, k
double precision,allocatable :: A_tmp(:,:)
allocate (A_tmp(LDA,n))
do k=1,n
do i=1,m
A_tmp(i,k) = A(i,k)
enddo
enddo
! Find optimal size for temp arrays
allocate(work(1))
lwork = -1
call dgesvd('S','S', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
lwork = max(int(work(1)), 10*MIN(M,N))
deallocate(work)
allocate(work(lwork))
call dgesvd('S','S', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
deallocate(A_tmp,work)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
do j=1,min(m,n)
do i=1,m
if (dabs(U(i,j)) < 1.d-14) U(i,j) = 0.d0
enddo
enddo
do j=1,n
do i=1,n
if (dabs(Vt(i,j)) < 1.d-14) Vt(i,j) = 0.d0
enddo
enddo
end
subroutine svd_symm(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none
BEGIN_DOC
! Compute A = U.D.Vt
!
! LDx : leftmost dimension of x
!
! Dimension of A is m x n
!
END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: U(LDU,min(m,n))
double precision,intent(out) :: Vt(LDVt,n)
double precision,intent(out) :: D(min(m,n))
double precision,allocatable :: work(:)
integer :: info, lwork, i, j, k
double precision,allocatable :: A_tmp(:,:)
allocate (A_tmp(LDA,n))
A_tmp(:,:) = A(:,:)
! Find optimal size for temp arrays
allocate(work(1))
lwork = -1
call dgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
lwork = max(int(work(1)), 5*MIN(M,N))
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, info)
deallocate(A_tmp,work)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
! Iterative refinement
! --------------------
! https://doi.org/10.1016/j.cam.2019.112512
integer :: iter
double precision,allocatable :: R(:,:), S(:,:), T(:,:)
double precision,allocatable :: sigma(:), F(:,:), G(:,:)
double precision :: alpha, beta, x, thresh
allocate (R(m,m), S(n,n), T(m,n), sigma(m), F(m,m), G(n,n), A_tmp(m,n))
sigma = 0.d0
R = 0.d0
S = 0.d0
T = 0.d0
F = 0.d0
G = 0.d0
thresh = 1.d-8
call restore_symmetry(m,m,U,size(U,1),thresh)
call restore_symmetry(n,n,Vt,size(Vt,1),thresh)
do iter=1,4
do k=1,n
A_tmp(1:m,k) = D(k) * U(1:m,k)
enddo
call dgemm('N','N',m,n,n,1.d0,A_tmp,size(A_tmp,1), &
Vt,size(Vt,1),0.d0,R,size(R,1))
print *, maxval(dabs(R(1:m,1:n) - A(1:m,1:n)))
call dgemm('T','N',m,m,m,-1.d0,U,size(U,1), &
U,size(U,1),0.d0,R,size(R,1))
do i=1,m
R(i,i) = R(i,i) + 1.d0
enddo
call dgemm('N','T',n,n,n,-1.d0,Vt,size(Vt,1), &
Vt,size(Vt,1),0.d0,S,size(S,1))
do i=1,n
S(i,i) = S(i,i) + 1.d0
enddo
call dgemm('T','N',m,n,m,1.d0,U,size(U,1), &
A,size(A,1),0.d0,A_tmp,size(A_tmp,1))
call dgemm('N','T',m,n,n,1.d0,A_tmp,size(A_tmp,1), &
Vt,size(Vt,1),0.d0,T,size(T,1))
do i=1,n
sigma(i) = T(i,i)/(1.d0 - (R(i,i)+S(i,i))*0.5d0)
F(i,i) = 0.5d0*R(i,i)
G(i,i) = 0.5d0*S(i,i)
enddo
do j=1,n
do i=1,n
if (i == j) cycle
alpha = T(i,j) + sigma(j) * R(i,j)
beta = T(i,j) + sigma(j) * S(i,j)
x = 1.d0 / (sigma(j)*sigma(j) - sigma(i)*sigma(i))
F(i,j) = (alpha * sigma(j) + beta * sigma(i)) * x
G(i,j) = (alpha * sigma(i) + beta * sigma(j)) * x
enddo
enddo
do i=1,n
x = 1.d0/sigma(i)
do j=n+1,m
F(i,j) = -T(j,i) * x
enddo
enddo
do i=n+1,m
do j=1,n
F(i,j) = R(i,j) - F(j,i)
enddo
enddo
do i=n+1,m
do j=n+1,m
F(i,j) = R(i,j)*0.5d0
enddo
enddo
D(1:min(n,m)) = sigma(1:min(n,m))
call dgemm('N','N',m,m,m,1.d0,U,size(U,1),F,size(F,1), &
0.d0, A_tmp, size(A_tmp,1))
do j=1,m
do i=1,m
U(i,j) = U(i,j) + A_tmp(i,j)
enddo
enddo
call dgemm('T','N',n,n,n,1.d0,G,size(G,1),Vt,size(Vt,1), &
0.d0, A_tmp, size(A_tmp,1))
do j=1,n
do i=1,n
Vt(i,j) = Vt(i,j) + A_tmp(i,j)
enddo
enddo
thresh = 0.01d0 * thresh
call restore_symmetry(m,m,U,size(U,1),thresh)
call restore_symmetry(n,n,Vt,size(Vt,1),thresh)
enddo
deallocate(A_tmp,R,S,F,G,sigma)
end
subroutine eigSVD(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none
BEGIN_DOC
! Algorithm 3 of https://arxiv.org/pdf/1810.06860.pdf
!
! A(m,n) = U(m,n) D(n) Vt(n,n) with m>n
END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: U(LDU,n)
double precision,intent(out) :: Vt(LDVt,n)
double precision,intent(out) :: D(n)
integer :: i,j,k
if (m<n) then
stop -1
call svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
return
endif
double precision, allocatable :: B(:,:), V(:,:)
allocate(B(n,n))
! B = - At . A
call dgemm('T','N',n,n,m,-1.d0,A,size(A,1),A,size(A,1),0.d0,B,size(B,1))
! V, D = eig(B)
allocate(V(n,n))
call lapack_diagd(D,V,B,n,n)
deallocate(B)
do j=1,n
do i=1,n
Vt(i,j) = V(j,i)
enddo
enddo
! S = sqrt(-D)
! U = A.V.S^-1
! U = A.(S^-1.vt)t
do k=1,n
if (D(k) >= 0.d0) then
exit
endif
D(k) = dsqrt(-D(k))
call dscal(n, 1.d0/D(k), V(1,k), 1)
enddo
D(k:n) = 0.d0
k=k-1
call dgemm('N','N',m,n,k,1.d0,A,size(A,1),V,size(V,1),0.d0,U,size(U,1))
end
subroutine randomized_svd(A,LDA,U,LDU,D,Vt,LDVt,m,n,q,r)
implicit none
include 'constants.include.F'
BEGIN_DOC
! Randomized SVD: rank r, q power iterations
!
! 1. Sample column space of A with P: Z = A.P where P is random with r+p columns.
!
! 2. Power iterations : Z <- X . (Xt.Z)
!
! 3. Z = Q.R
!
! 4. Compute SVD on projected Qt.X = U' . S. Vt
!
! 5. U = Q U'
END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n, q, r
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: U(LDU,r)
double precision,intent(out) :: Vt(LDVt,r)
double precision,intent(out) :: D(r)
integer :: i, j, k
double precision,allocatable :: Z(:,:), P(:,:), Y(:,:), UY(:,:)
double precision :: r1,r2
allocate(P(n,r), Z(m,r))
! P is a normal random matrix (n,r)
do k=1,r
do i=1,n
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2
P(i,k) = r1*dcos(r2)
enddo
enddo
! Z(m,r) = A(m,n).P(n,r)
call dgemm('N','N',m,r,n,1.d0,A,size(A,1),P,size(P,1),0.d0,Z,size(Z,1))
! Power iterations
do k=1,q
! P(n,r) = At(n,m).Z(m,r)
call dgemm('T','N',n,r,m,1.d0,A,size(A,1),Z,size(Z,1),0.d0,P,size(P,1))
! Z(m,r) = A(m,n).P(n,r)
call dgemm('N','N',m,r,n,1.d0,A,size(A,1),P,size(P,1),0.d0,Z,size(Z,1))
enddo
deallocate(P)
! QR factorization of Z
call ortho_svd(Z,size(Z,1),m,r)
allocate(Y(r,n), UY(r,r))
! Y(r,n) = Zt(r,m).A(m,n)
call dgemm('T','N',r,n,m,1.d0,Z,size(Z,1),A,size(A,1),0.d0,Y,size(Y,1))
! SVD of Y
call svd(Y,size(Y,1),UY,size(UY,1),D,Vt,size(Vt,1),r,n)
deallocate(Y)
! U(m,r) = Z(m,r).UY(r,r)
call dgemm('N','N',m,r,r,1.d0,Z,size(Z,1),UY,size(UY,1),0.d0,U,size(U,1))
deallocate(UY,Z)
end
subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n)
implicit none
BEGIN_DOC
! Compute A = U.D.Vt
!
! LDx : leftmost dimension of x
!
! Dimension of A is m x n
! A,U,Vt are complex*16
! D is double precision
END_DOC
integer, intent(in) :: LDA, LDU, LDVt, m, n
complex*16, intent(in) :: A(LDA,n)
complex*16, intent(out) :: U(LDU,m)
complex*16, intent(out) :: Vt(LDVt,n)
double precision,intent(out) :: D(min(m,n))
complex*16,allocatable :: work(:)
double precision,allocatable :: rwork(:)
integer :: info, lwork, i, j, k, lrwork
complex*16,allocatable :: A_tmp(:,:)
allocate (A_tmp(LDA,n))
A_tmp = A
lrwork = 5*min(m,n)
! Find optimal size for temp arrays
allocate(work(1),rwork(lrwork))
lwork = -1
call zgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call zgesvd('A','A', m, n, A_tmp, LDA, &
D, U, LDU, Vt, LDVt, work, lwork, rwork, info)
deallocate(work,rwork,A_tmp)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
end
subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
!
! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
! N : Overlap matrix is NxN (array is (LDA,N) )
!
! C : Coefficients of the vectors to orthogonalize. On exit,
! orthogonal vectors
!
! LDC : leftmost dimension of C
!
! m : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
integer, intent(in) :: lda, ldc, n
integer, intent(out) :: m
complex*16, intent(in) :: overlap(lda,n)
double precision, intent(in) :: cutoff
complex*16, intent(inout) :: C(ldc,n)
complex*16, allocatable :: U(:,:)
complex*16, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
complex*16, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
double precision :: local_cutoff
if (n < 2) then
return
endif
allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n))
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
m=n
do i=1,n
if ( D(i) >= local_cutoff ) then
D(i) = 1.d0/D(i)
else
m = i-1
print *, 'Removed Linear dependencies below:', local_cutoff
exit
endif
enddo
do i=m+1,n
D(i) = 0.d0
enddo
do j=1,n
do i=1,n
S(i,j) = U(i,j)*D(j)
enddo
enddo
do j=1,n
do i=1,n
U(i,j) = C(i,j)
enddo
enddo
call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
deallocate (U, Vt, D, S)
end
subroutine ortho_qr_complex(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! n : Number of rows of A
!
! m : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
complex*16, intent(inout) :: A(LDA,n)
integer :: lwork, info
integer, allocatable :: jpvt(:)
complex*16, allocatable :: tau(:), work(:)
allocate (jpvt(n), tau(n), work(1))
LWORK=-1
call zgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
LWORK=2*int(WORK(1))
deallocate(WORK)
allocate(WORK(LWORK))
call zgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
call zungqr(m, n, n, A, LDA, tau, WORK, LWORK, INFO)
deallocate(WORK,jpvt,tau)
end
subroutine ortho_qr_unblocked_complex(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! n : Number of rows of A
!
! m : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
integer :: info
integer, allocatable :: jpvt(:)
double precision, allocatable :: tau(:), work(:)
print *, irp_here, ': TO DO'
stop -1
! allocate (jpvt(n), tau(n), work(n))
! call dgeqr2( m, n, A, LDA, TAU, WORK, INFO )
! call dorg2r(m, n, n, A, LDA, tau, WORK, INFO)
! deallocate(WORK,jpvt,tau)
end
subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.S^-1/2 orthogonalization.
!
! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
! N : Overlap matrix is NxN (array is (LDA,N) )
!
! C : Coefficients of the vectors to orthogonalize. On exit,
! orthogonal vectors
!
! LDC : leftmost dimension of C
!
! M : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
integer, intent(in) :: LDA, ldc, n, m
complex*16, intent(in) :: overlap(lda,n)
complex*16, intent(inout) :: C(ldc,n)
complex*16, allocatable :: U(:,:)
complex*16, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
complex*16, allocatable :: S(:,:)
double precision, intent(in) :: cutoff
double precision :: local_cutoff
integer :: info, i, j, k, mm
if (n < 2) then
return
endif
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
mm=n
do i=1,n
if ( D(i) >= local_cutoff) then
D(i) = 1.d0/D(i)
else
mm = mm-1
D(i) = 0.d0
endif
do j=1,n
S(j,i) = (0.d0,0.d0)
enddo
enddo
if (mm < n) then
print *, 'Removed Linear dependencies below ', local_cutoff
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S,U,D,Vt,n,C,m,local_cutoff) &
!$OMP PRIVATE(i,j,k)
do k=1,n
if (D(k) /= 0.d0) then
!$OMP DO SCHEDULE(STATIC)
do j=1,n
do i=1,n
S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
!$OMP END DO NOWAIT
endif
enddo
!$OMP BARRIER
!$OMP DO
do j=1,n
do i=1,m
U(i,j) = C(i,j)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1))
deallocate(U,Vt,S,D)
end
subroutine get_inverse_complex(A,LDA,m,C,LDC)
implicit none
BEGIN_DOC
! Returns the inverse of the square matrix A
END_DOC
integer, intent(in) :: m, LDA, LDC
complex*16, intent(in) :: A(LDA,m)
complex*16, intent(out) :: C(LDC,m)
integer :: info,lwork
integer, allocatable :: ipiv(:)
complex*16,allocatable :: work(:)
allocate (ipiv(m), work(m*m))
lwork = size(work)
C(1:m,1:m) = A(1:m,1:m)
call zgetrf(m,m,C,size(C,1),ipiv,info)
if (info /= 0) then
print *, info
stop 'error in inverse (zgetrf)'
endif
call zgetri(m,C,size(C,1),ipiv,work,lwork,info)
if (info /= 0) then
print *, info
stop 'error in inverse (zgetri)'
endif
deallocate(ipiv,work)
end
subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff)
implicit none
BEGIN_DOC
! Find C = A^-1
END_DOC
integer, intent(in) :: m,n, LDA, LDC
complex*16, intent(in) :: A(LDA,n)
double precision, intent(in) :: cutoff
complex*16, intent(out) :: C(LDC,m)
double precision, allocatable :: D(:), rwork(:)
complex*16, allocatable :: U(:,:), Vt(:,:), work(:), A_tmp(:,:)
integer :: info, lwork
integer :: i,j,k
double precision :: d1
allocate (D(n),U(m,n),Vt(n,n),work(1),A_tmp(m,n),rwork(5*n))
do j=1,n
do i=1,m
A_tmp(i,j) = A(i,j)
enddo
enddo
lwork = -1
call zgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,rwork,info)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
lwork = int(real(work(1)))
deallocate(work)
allocate(work(lwork))
call zgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,rwork,info)
if (info /= 0) then
print *, info, ':: SVD failed'
stop 1
endif
d1 = D(1)
do i=1,n
if (D(i) > cutoff*d1) then
D(i) = 1.d0/D(i)
else
D(i) = 0.d0
endif
enddo
C = (0.d0,0.d0)
do i=1,m
do j=1,n
do k=1,n
C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j)
enddo
enddo
enddo
deallocate(U,D,Vt,work,A_tmp,rwork)
end
subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H(complex)
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
! double precision, intent(out) :: eigvectors(nmax,n)
complex*16, intent(inout) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
! double precision, intent(in) :: H(nmax,n)
complex*16,allocatable :: work(:)
integer ,allocatable :: iwork(:)
! complex*16,allocatable :: A(:,:)
double precision, allocatable :: rwork(:)
integer :: lrwork, lwork, info, i,j,l,k, liwork
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
lwork = 2*n*n + 2*n
lrwork = 2*n*n + 5*n+ 1
liwork = 5*n + 3
allocate (work(lwork),iwork(liwork),rwork(lrwork))
lwork = -1
liwork = -1
lrwork = -1
! get optimal work size
call ZHEEVD( 'V', 'U', n, eigvectors, nmax, eigvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
if (info < 0) then
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int( real(work(1)))
liwork = iwork(1)
lrwork = int(rwork(1))
deallocate (work,iwork,rwork)
allocate (work(lwork),iwork(liwork),rwork(lrwork))
call ZHEEVD( 'V', 'U', n, eigvectors, nmax, eigvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
deallocate(work,iwork,rwork)
if (info < 0) then
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'ZHEEVD Failed; calling ZHEEV'
lwork = 2*n - 1
lrwork = 3*n - 2
allocate(work(lwork),rwork(lrwork))
lwork = -1
call ZHEEV('V','L',n,eigvectors,nmax,eigvalues,work,lwork,rwork,info)
if (info < 0) then
print *, irp_here, ': ZHEEV: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call ZHEEV('V','L',n,eigvectors,nmax,eigvalues,work,lwork,rwork,info)
if (info /= 0 ) then
write(*,*)'ZHEEV Failed'
stop 1
endif
deallocate(work,rwork)
end if
end
subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H(complex)
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
! double precision, intent(out) :: eigvectors(nmax,n)
complex*16, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
! double precision, intent(in) :: H(nmax,n)
complex*16, intent(in) :: H(nmax,n)
double precision, allocatable :: eigenvalues(:)
complex*16,allocatable :: work(:)
integer ,allocatable :: iwork(:)
complex*16,allocatable :: A(:,:)
double precision, allocatable :: rwork(:)
integer :: lrwork, lwork, info, i,j,l,k, liwork
allocate(A(nmax,n),eigenvalues(n))
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
A=H
lwork = 2*n*n + 2*n
lrwork = 2*n*n + 5*n+ 1
liwork = 5*n + 3
allocate (work(lwork),iwork(liwork),rwork(lrwork))
lwork = -1
liwork = -1
lrwork = -1
! get optimal work size
call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
if (info < 0) then
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int( real(work(1)))
liwork = iwork(1)
lrwork = int(rwork(1))
deallocate (work,iwork,rwork)
allocate (work(lwork),iwork(liwork),rwork(lrwork))
call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
deallocate(work,iwork,rwork)
if (info < 0) then
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'ZHEEVD Failed; calling ZHEEV'
lwork = 2*n - 1
lrwork = 3*n - 2
allocate(work(lwork),rwork(lrwork))
lwork = -1
call ZHEEV('V','L',n,A,nmax,eigenvalues,work,lwork,rwork,info)
if (info < 0) then
print *, irp_here, ': ZHEEV: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int(work(1))
deallocate(work)
allocate(work(lwork))
call ZHEEV('V','L',n,A,nmax,eigenvalues,work,lwork,rwork,info)
if (info /= 0 ) then
write(*,*)'ZHEEV Failed'
stop 1
endif
deallocate(work,rwork)
end if
eigvectors = (0.d0,0.d0)
eigvalues = 0.d0
do j = 1, n
eigvalues(j) = eigenvalues(j)
do i = 1, n
eigvectors(i,j) = A(i,j)
enddo
enddo
deallocate(A,eigenvalues)
end
subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H(complex)
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
! double precision, intent(out) :: eigvectors(nmax,n)
complex*16, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
! double precision, intent(in) :: H(nmax,n)
complex*16, intent(in) :: H(nmax,n)
double precision, allocatable :: eigenvalues(:)
complex*16,allocatable :: work(:)
integer ,allocatable :: iwork(:)
complex*16,allocatable :: A(:,:)
double precision, allocatable :: rwork(:)
integer :: lrwork, lwork, info, i,j,l,k, liwork
allocate(A(nmax,n),eigenvalues(n))
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
A=H
lwork = 2*n*n + 2*n
lrwork = 2*n*n + 5*n+ 1
liwork = 5*n + 3
allocate (work(lwork),iwork(liwork),rwork(lrwork))
lwork = -1
liwork = -1
lrwork = -1
call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
if (info < 0) then
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = max(int( work( 1 ) ),lwork)
liwork = iwork(1)
lrwork = max(int(rwork(1),4),lrwork)
deallocate (work,iwork,rwork)
allocate (work(lwork),iwork(liwork),rwork(lrwork))
call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, lrwork, iwork, liwork, info )
deallocate(work,iwork,rwork)
if (info < 0) then
print *, irp_here, ': ZHEEVD: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'ZHEEVD Failed'
stop 1
end if
eigvectors = (0.d0,0.d0)
eigvalues = 0.d0
do j = 1, n
eigvalues(j) = eigenvalues(j)
do i = 1, n
eigvectors(i,j) = A(i,j)
enddo
enddo
deallocate(A,eigenvalues)
end
subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H (complex)
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
complex*16, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
complex*16, intent(in) :: H(nmax,n)
double precision,allocatable :: eigenvalues(:)
complex*16,allocatable :: work(:)
complex*16,allocatable :: A(:,:)
double precision,allocatable :: rwork(:)
integer :: lwork, info, i,j,l,k,lrwork
allocate(A(nmax,n),eigenvalues(n))
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
A=H
!lwork = 2*n*n + 6*n+ 1
lwork = 2*n - 1
lrwork = 3*n - 2
allocate (work(lwork),rwork(lrwork))
lwork = -1
call ZHEEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, info )
if (info < 0) then
print *, irp_here, ': ZHEEV: the ',-info,'-th argument had an illegal value'
stop 2
endif
lwork = int( work( 1 ) )
deallocate (work)
allocate (work(lwork))
call ZHEEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
rwork, info )
deallocate(work,rwork)
if (info < 0) then
print *, irp_here, ': ZHEEV: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'ZHEEV Failed : ', info
do i=1,n
do j=1,n
print *, H(i,j)
enddo
enddo
stop 1
end if
eigvectors = (0.d0,0.d0)
eigvalues = 0.d0
do j = 1, n
eigvalues(j) = eigenvalues(j)
do i = 1, n
eigvectors(i,j) = A(i,j)
enddo
enddo
deallocate(A,eigenvalues)
end
subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda)
implicit none
BEGIN_DOC
! performs u1 += u0 * matrix
END_DOC
integer, intent(in) :: sze,lda
complex*16, intent(in) :: u0(sze)
complex*16, intent(inout) :: u1(sze)
complex*16, intent(in) :: matrix(lda,sze)
integer :: i,j
integer :: incx,incy
incx = 1
incy = 1
!call dsymv('U', sze, 1.d0, matrix, lda, u0, incx, 1.d0, u1, incy)
call zhemv('U', sze, (1.d0,0.d0), matrix, lda, u0, incx, (1.d0,0.d0), u1, incy)
end
subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
!
! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
! N : Overlap matrix is NxN (array is (LDA,N) )
!
! C : Coefficients of the vectors to orthogonalize. On exit,
! orthogonal vectors
!
! LDC : leftmost dimension of C
!
! m : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
integer, intent(in) :: lda, ldc, n
integer, intent(out) :: m
double precision, intent(in) :: overlap(lda,n)
double precision, intent(in) :: cutoff
double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S(:,:)
!DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D
integer :: info, i, j
double precision :: local_cutoff
if (n < 2) then
return
endif
allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
m=n
do i=1,n
if ( D(i) >= local_cutoff ) then
D(i) = 1.d0/D(i)
else
m = i-1
print *, 'Removed Linear dependencies below:', local_cutoff
exit
endif
enddo
do i=m+1,n
D(i) = 0.d0
enddo
do j=1,n
do i=1,n
S(i,j) = U(i,j)*D(j)
enddo
enddo
do j=1,n
do i=1,n
U(i,j) = C(i,j)
enddo
enddo
call dgemm('N','N',n,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1))
deallocate (U, Vt, D, S)
end
subroutine ortho_svd(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization via fast SVD
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! m : Number of rows of A
!
! n : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
if (m < n) then
call ortho_qr(A,LDA,m,n)
endif
double precision, allocatable :: U(:,:), D(:), Vt(:,:)
allocate(U(m,n), D(n), Vt(n,n))
call SVD(A,LDA,U,size(U,1),D,Vt,size(Vt,1),m,n)
integer :: i,j
do j=1,n
do i=1,m
A(i,j) = U(i,j)
enddo
enddo
deallocate(U,D, Vt)
end
subroutine ortho_qr(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! m : Number of rows of A
!
! n : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
integer :: LWORK, INFO
double precision, allocatable :: TAU(:), WORK(:)
allocate (TAU(min(m,n)), WORK(1))
LWORK=-1
call dgeqrf( m, n, A, LDA, TAU, WORK, LWORK, INFO )
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1)))
deallocate(WORK)
allocate(WORK(LWORK))
call dgeqrf(m, n, A, LDA, TAU, WORK, LWORK, INFO )
LWORK=-1
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK=max(n,int(WORK(1)))
deallocate(WORK)
allocate(WORK(LWORK))
call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO)
deallocate(WORK,TAU)
end
subroutine ortho_qr_unblocked(A,LDA,m,n)
implicit none
BEGIN_DOC
! Orthogonalization using Q.R factorization
!
! A : matrix to orthogonalize
!
! LDA : leftmost dimension of A
!
! n : Number of rows of A
!
! m : Number of columns of A
!
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(inout) :: A(LDA,n)
integer :: info
double precision, allocatable :: TAU(:), WORK(:)
allocate (TAU(n), WORK(n))
call dgeqr2( m, n, A, LDA, TAU, WORK, INFO )
call dorg2r(m, n, n, A, LDA, TAU, WORK, INFO)
deallocate(WORK,TAU)
end
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff)
implicit none
BEGIN_DOC
! Compute C_new=C_old.S^-1/2 orthogonalization.
!
! overlap : overlap matrix
!
! LDA : leftmost dimension of overlap array
!
! N : Overlap matrix is NxN (array is (LDA,N) )
!
! C : Coefficients of the vectors to orthogonalize. On exit,
! orthogonal vectors
!
! LDC : leftmost dimension of C
!
! M : Coefficients matrix is MxN, ( array is (LDC,N) )
!
END_DOC
integer, intent(in) :: LDA, ldc, n, m
double precision, intent(in) :: overlap(lda,n)
double precision, intent(in) :: cutoff
double precision, intent(inout) :: C(ldc,n)
double precision, allocatable :: U(:,:)
double precision, allocatable :: Vt(:,:)
double precision, allocatable :: D(:)
double precision, allocatable :: S(:,:)
integer :: info, i, j, k, mm
double precision :: local_cutoff
if (n < 2) then
return
endif
allocate(U(ldc,n),Vt(lda,n),S(lda,n),D(n))
call svd(overlap,lda,U,ldc,D,Vt,lda,n,n)
D(:) = dsqrt(D(:))
local_cutoff = dsqrt(cutoff)*D(1) ! such that D(i)/D(1) > dsqrt(cutoff) is kept
mm=n
do i=1,n
if ( D(i) >= local_cutoff) then
D(i) = 1.d0/D(i)
else
mm = mm-1
D(i) = 0.d0
endif
do j=1,n
S(j,i) = 0.d0
enddo
enddo
if (mm < n) then
print *, 'Removed Linear dependencies below ', local_cutoff
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) &
!$OMP PRIVATE(i,j,k)
do k=1,n
if (D(k) /= 0.d0) then
!$OMP DO
do j=1,n
do i=1,n
S(i,j) = S(i,j) + U(i,k)*D(k)*Vt(k,j)
enddo
enddo
!$OMP END DO NOWAIT
endif
enddo
!$OMP BARRIER
!$OMP DO
do j=1,n
do i=1,m
U(i,j) = C(i,j)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('N','N',m,n,n,1.d0,U,size(U,1),S,size(S,1),0.d0,C,size(C,1))
deallocate(U,Vt,S,D)
end
subroutine get_inverse(A,LDA,m,C,LDC)
implicit none
BEGIN_DOC
! Returns the inverse of the square matrix A
END_DOC
integer, intent(in) :: m, LDA, LDC
double precision, intent(in) :: A(LDA,m)
double precision, intent(out) :: C(LDC,m)
integer :: info,lwork
integer, allocatable :: ipiv(:)
double precision,allocatable :: work(:)
allocate (ipiv(m), work(m*m))
lwork = size(work)
C(1:m,1:m) = A(1:m,1:m)
call dgetrf(m,m,C,size(C,1),ipiv,info)
if (info /= 0) then
print *, info
stop 'error in inverse (dgetrf)'
endif
call dgetri(m,C,size(C,1),ipiv,work,lwork,info)
if (info /= 0) then
print *, info
stop 'error in inverse (dgetri)'
endif
deallocate(ipiv,work)
end
subroutine get_pseudo_inverse(A, LDA, m, n, C, LDC, cutoff)
BEGIN_DOC
! Find C = A^-1
END_DOC
implicit none
integer, intent(in) :: m, n, LDA, LDC
double precision, intent(in) :: A(LDA,n)
double precision, intent(in) :: cutoff
double precision, intent(out) :: C(LDC,m)
integer :: info, lwork
integer :: i, j, k, n_svd
double precision :: D1_inv
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:)
allocate (D(n),U(m,n),Vt(n,n),work(1),A_tmp(m,n))
do j=1,n
do i=1,m
A_tmp(i,j) = A(i,j)
enddo
enddo
lwork = -1
call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info)
if (info /= 0) then
print *, info, ': SVD failed'
stop
endif
LWORK=max(5*min(m,n),int(WORK(1)))
deallocate(work)
allocate(work(lwork))
call dgesvd('S','A', m, n, A_tmp, m,D,U,m,Vt,n,work,lwork,info)
if (info /= 0) then
print *, info, ':: SVD failed'
stop 1
endif
if(D(1) .lt. 1d-14) then
print*, ' largest singular value is very small:', D(1)
n_svd = 1
else
n_svd = 0
D1_inv = 1.d0 / D(1)
do i = 1, n
if(D(i)*D1_inv > cutoff) then
D(i) = 1.d0 / D(i)
n_svd = n_svd + 1
else
D(i) = 0.d0
endif
enddo
endif
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j) &
!$OMP SHARED (n, n_svd, D, Vt)
!$OMP DO
do j = 1, n
do i = 1, n_svd
Vt(i,j) = D(i) * Vt(i,j)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('T', 'T', n, m, n_svd, 1.d0, Vt, size(Vt,1), U, size(U,1), 0.d0, C, size(C,1))
! C = 0.d0
! do i=1,m
! do j=1,n
! do k=1,n_svd
! C(j,i) = C(j,i) + U(i,k) * D(k) * Vt(k,j)
! enddo
! enddo
! enddo
deallocate(U,D,Vt,work,A_tmp)
end
subroutine find_rotation(A,LDA,B,m,C,n)
implicit none
BEGIN_DOC
! Find A.C = B
END_DOC
integer, intent(in) :: m,n, LDA
double precision, intent(in) :: A(LDA,n), B(LDA,n)
double precision, intent(out) :: C(n,n)
double precision, allocatable :: A_inv(:,:)
allocate(A_inv(LDA,n))
call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA,1.d-10)
integer :: i,j,k
call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n)
deallocate(A_inv)
end
subroutine apply_rotation(A,LDA,R,LDR,B,LDB,m,n)
implicit none
BEGIN_DOC
! Apply the rotation found by find_rotation
END_DOC
integer, intent(in) :: m,n, LDA, LDB, LDR
double precision, intent(in) :: R(LDR,n)
double precision, intent(in) :: A(LDA,n)
double precision, intent(out) :: B(LDB,n)
call dgemm('N','N',m,n,n,1.d0,A,LDA,R,LDR,0.d0,B,LDB)
end
subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
double precision, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
double precision, intent(in) :: H(nmax,n)
double precision,allocatable :: eigenvalues(:)
double precision,allocatable :: work(:)
integer ,allocatable :: iwork(:)
double precision,allocatable :: A(:,:)
integer :: lwork, info, i,j,l,k, liwork
allocate(A(nmax,n),eigenvalues(n))
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
A=H
lwork = 1
liwork = 1
allocate (work(lwork),iwork(liwork))
lwork = -1
liwork = -1
call DSYEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
iwork, liwork, info )
if (info < 0) then
print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value'
stop 2
endif
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK = max(int(work(1)), 2*n*n + 6*n+ 1)
liwork = max(iwork(1), 5*n + 3)
deallocate (work,iwork)
allocate (work(lwork),iwork(liwork))
call DSYEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
iwork, liwork, info )
deallocate(work,iwork)
if (info < 0) then
print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'DSYEVD Failed'
stop 1
end if
eigvectors = 0.d0
eigvalues = 0.d0
do j = 1, n
eigvalues(j) = eigenvalues(j)
do i = 1, n
eigvectors(i,j) = A(i,j)
enddo
enddo
deallocate(A,eigenvalues)
end
subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
implicit none
BEGIN_DOC
! Diagonalize matrix H
!
! H is untouched between input and ouptut
!
! eigevalues(i) = ith lowest eigenvalue of the H matrix
!
! eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
!
END_DOC
integer, intent(in) :: n,nmax
double precision, intent(out) :: eigvectors(nmax,n)
double precision, intent(out) :: eigvalues(n)
double precision, intent(in) :: H(nmax,n)
double precision,allocatable :: eigenvalues(:)
double precision,allocatable :: work(:)
double precision,allocatable :: A(:,:)
integer :: lwork, info, i,j,l,k, liwork
allocate(A(nmax,n),eigenvalues(n))
A=H
lwork = 1
allocate (work(lwork))
lwork = -1
call DSYEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
info )
if (info < 0) then
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
stop 2
endif
! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648
LWORK = max(int(work(1)), 2*n*n + 6*n+ 1)
deallocate (work)
allocate (work(lwork))
call DSYEV( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, &
info )
deallocate(work)
if (info < 0) then
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
stop 2
else if( info > 0 ) then
write(*,*)'DSYEV Failed : ', info
do i=1,n
do j=1,n
print *, H(i,j)
enddo
enddo
stop 1
end if
eigvectors = 0.d0
eigvalues = 0.d0
do j = 1, n
eigvalues(j) = eigenvalues(j)
do i = 1, n
eigvectors(i,j) = A(i,j)
enddo
enddo
deallocate(A,eigenvalues)
end
subroutine nullify_small_elements(m,n,A,LDA,thresh)
implicit none
integer, intent(in) :: m,n,LDA
double precision, intent(inout) :: A(LDA,n)
double precision, intent(in) :: thresh
integer :: i,j
double precision :: amax
! Find max value
amax = 0.d0
do j=1,n
do i=1,m
amax = max(dabs(A(i,j)), amax)
enddo
enddo
if (amax == 0.d0) return
amax = 1.d0/amax
! Remove tiny elements
do j=1,n
do i=1,m
if ( (dabs(A(i,j) * amax) < thresh).or.(dabs(A(i,j)) < 1.d-99) ) then
A(i,j) = 0.d0
endif
enddo
enddo
end
subroutine restore_symmetry(m,n,A,LDA,thresh)
implicit none
BEGIN_DOC
! Tries to find the matrix elements that are the same, and sets them
! to the average value.
! If restore_symm is False, only nullify small elements
END_DOC
integer, intent(in) :: m,n,LDA
double precision, intent(inout) :: A(LDA,n)
double precision, intent(in) :: thresh
double precision, allocatable :: copy(:), copy_sign(:)
integer, allocatable :: key(:), ii(:), jj(:)
integer :: sze, pi, pf, idx, i,j,k
double precision :: average, val, thresh2
thresh2 = dsqrt(thresh)
sze = m * n
allocate(copy(sze),copy_sign(sze),key(sze),ii(sze),jj(sze))
! Copy to 1D
!$OMP PARALLEL if (m>100) &
!$OMP SHARED(A,m,n,sze,copy_sign,copy,key,ii,jj) &
!$OMP PRIVATE(i,j,k) &
!$OMP DEFAULT(NONE)
!$OMP DO
do j = 1, n
do i = 1, m
k = i+(j-1)*m
copy(k) = A(i,j)
copy_sign(k) = sign(1.d0,copy(k))
copy(k) = -dabs(copy(k))
key(k) = k
ii(k) = i
jj(k) = j
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
! Sort
call dsort(copy,key,sze)
call iset_order(ii,key,sze)
call iset_order(jj,key,sze)
call dset_order(copy_sign,key,sze)
!TODO
! Parallelization with OMP
! Symmetrize
i = 1
do while (i < sze)
pi = i
pf = i
! Exit if the remaining elements are below thresh
if (-copy(i) <= thresh) exit
val = 1d0/copy(i)
do while (dabs(val * copy(pf+1) - 1d0) < thresh2)
pf = pf + 1
! if pf == sze, copy(pf+1) will not be valid
if (pf == sze) then
exit
endif
enddo
! if pi and pf are different do the average from pi to pf
if (pf - pi > 0) then
average = 0d0
do j = pi, pf
average = average + copy(j)
enddo
average = average / (pf-pi+1.d0)
do j = pi, pf
copy(j) = average
enddo
! Update i
i = pf
endif
! Update i
i = i + 1
enddo
! To nullify the remaining elements that are below the threshold
if (i == sze) then
if (-copy(i) <= thresh) then
copy(i) = 0d0
endif
else
copy(i:) = 0.d0
endif
!$OMP PARALLEL if (sze>10000) &
!$OMP SHARED(m,sze,copy_sign,copy,key,A,ii,jj) &
!$OMP PRIVATE(i,j,k,idx) &
!$OMP DEFAULT(NONE)
! copy -> A
!$OMP DO
do k = 1, sze
i = ii(k)
j = jj(k)
A(i,j) = sign(copy(k),copy_sign(k))
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(copy,copy_sign,key,ii,jj)
end
subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim)
implicit none
integer, intent(in) :: n, A_ldim, V_ldim, E_ldim
double precision, intent(in) :: A(A_ldim,n)
double precision, intent(out) :: energy(E_ldim), V(V_ldim,n)
character*1 :: JOBVL, JOBVR, BALANC, SENSE
integer :: i, j
integer :: ILO, IHI, lda, ldvl, ldvr, LWORK, INFO
double precision :: ABNRM
integer, allocatable :: iorder(:), IWORK(:)
double precision, allocatable :: WORK(:), SCALE_array(:), RCONDE(:), RCONDV(:)
double precision, allocatable :: Atmp(:,:), WR(:), WI(:), VL(:,:), VR(:,:), Vtmp(:)
double precision, allocatable :: energy_loc(:), V_loc(:,:)
allocate( Atmp(n,n), WR(n), WI(n), VL(1,1), VR(n,n) )
do i = 1, n
do j = 1, n
Atmp(j,i) = A(j,i)
enddo
enddo
JOBVL = "N" ! computes the left eigenvectors
JOBVR = "V" ! computes the right eigenvectors
BALANC = "B" ! Diagonal scaling and Permutation for optimization
SENSE = "V" ! Determines which reciprocal condition numbers are computed
lda = n
ldvr = n
ldvl = 1
allocate( WORK(1), SCALE_array(n), RCONDE(n), RCONDV(n), IWORK(2*n-2) )
LWORK = -1 ! to ask for the optimal size of WORK
call dgeevx( BALANC, JOBVL, JOBVR, SENSE & ! CHARACTERS
, n, Atmp, lda & ! MATRIX TO DIAGONALIZE
, WR, WI & ! REAL AND IMAGINARY PART OF EIGENVALUES
, VL, ldvl, VR, ldvr & ! LEFT AND RIGHT EIGENVECTORS
, ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV & ! OUTPUTS OF OPTIMIZATION
, WORK, LWORK, IWORK, INFO )
if(INFO .ne. 0) then
print*, 'dgeevx failed !!', INFO
stop
endif
LWORK = max(int(work(1)), 1) ! this is the optimal size of WORK
deallocate(WORK)
allocate(WORK(LWORK))
call dgeevx( BALANC, JOBVL, JOBVR, SENSE &
, n, Atmp, lda &
, WR, WI &
, VL, ldvl, VR, ldvr &
, ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV &
, WORK, LWORK, IWORK, INFO )
if(INFO .ne. 0) then
print*, 'dgeevx failed !!', INFO
stop
endif
deallocate( WORK, SCALE_array, RCONDE, RCONDV, IWORK )
deallocate( VL, Atmp )
allocate( energy_loc(n), V_loc(n,n) )
energy_loc = 0.d0
V_loc = 0.d0
i = 1
do while(i .le. n)
! print*, i, WR(i), WI(i)
if( dabs(WI(i)) .gt. 1e-7 ) then
print*, ' Found an imaginary component to eigenvalue'
print*, ' Re(i) + Im(i)', i, WR(i), WI(i)
energy_loc(i) = WR(i)
do j = 1, n
V_loc(j,i) = WR(i) * VR(j,i) - WI(i) * VR(j,i+1)
enddo
energy_loc(i+1) = WI(i)
do j = 1, n
V_loc(j,i+1) = WR(i) * VR(j,i+1) + WI(i) * VR(j,i)
enddo
i = i + 2
else
energy_loc(i) = WR(i)
do j = 1, n
V_loc(j,i) = VR(j,i)
enddo
i = i + 1
endif
enddo
deallocate(WR, WI, VR)
! ordering
! do j = 1, n
! write(444, '(100(1X, F16.10))') (V_loc(j,i), i=1,5)
! enddo
allocate( iorder(n) )
do i = 1, n
iorder(i) = i
enddo
call dsort(energy_loc, iorder, n)
do i = 1, n
energy(i) = energy_loc(i)
do j = 1, n
V(j,i) = V_loc(j,iorder(i))
enddo
enddo
deallocate(iorder)
! do j = 1, n
! write(445, '(100(1X, F16.10))') (V_loc(j,i), i=1,5)
! enddo
deallocate(V_loc, energy_loc)
end subroutine diag_nonsym_right
! ---
! Taken from GammCor thanks to Michal Hapka :-)
subroutine pivoted_cholesky( A, rank, tol, ndim, U)
!
! A = U**T * U
!
! matrix A is destroyed inside this subroutine
! Cholesky vectors are stored in U
! dimension of U: U(1:rank, 1:n)
! U is allocated inside this subroutine
! rank is the number of Cholesky vectors depending on tol
!
integer :: ndim
integer, intent(inout) :: rank
double precision, intent(inout) :: A(ndim, ndim)
double precision, intent(out) :: U(ndim, rank)
double precision, intent(in) :: tol
integer, dimension(:), allocatable :: piv
double precision, dimension(:), allocatable :: work
character, parameter :: uplo = 'L'
integer :: LDA
integer :: info
integer :: k, l, rank0
rank0 = rank
LDA = ndim
allocate(piv(ndim))
allocate(work(2*ndim))
call dpstrf(uplo, ndim, A, LDA, piv, rank, tol, work, info)
if (rank > rank0) then
print *, 'Bug: rank > rank0 in pivoted cholesky. Increase rank before calling'
stop
end if
do k = 1, ndim
A(k,k+1:ndim) = 0.00D+0
end do
! TODO: It should be possible to use only one vector of size (1:rank) as a buffer
! to do the swapping in-place
U(:,:) = 0.00D+0
do k = 1, ndim
l = piv(k)
U(l, 1:rank) = A(k,1:rank)
end do
end subroutine pivoted_cholesky
subroutine exp_matrix(X,n,exp_X)
implicit none
double precision, intent(in) :: X(n,n)
integer, intent(in):: n
double precision, intent(out):: exp_X(n,n)
BEGIN_DOC
! exponential of the matrix X: X has to be ANTI HERMITIAN !!
!
! taken from Hellgaker, jorgensen, Olsen book
!
! section evaluation of matrix exponential (Eqs. 3.1.29 to 3.1.31)
END_DOC
integer :: i
double precision, allocatable :: r2_mat(:,:),eigvalues(:),eigvectors(:,:)
double precision, allocatable :: matrix_tmp1(:,:),eigvalues_mat(:,:),matrix_tmp2(:,:)
include 'constants.include.F'
allocate(r2_mat(n,n),eigvalues(n),eigvectors(n,n))
allocate(eigvalues_mat(n,n),matrix_tmp1(n,n),matrix_tmp2(n,n))
! r2_mat = X^2 in the 3.1.30
call get_A_squared(X,n,r2_mat)
call lapack_diagd(eigvalues,eigvectors,r2_mat,n,n)
eigvalues=-eigvalues
do i = 1,n
! t = dsqrt(t^2) where t^2 are eigenvalues of X^2
eigvalues(i) = dsqrt(eigvalues(i))
enddo
if(.false.)then
!!! For debugging and following the book intermediate
! rebuilding the matrix : X^2 = -W t^2 W^T as in 3.1.30
! matrix_tmp1 = W t^2
print*,'eigvalues = '
do i = 1, n
print*,i,eigvalues(i)
write(*,'(100(F16.10,X))')eigvectors(:,i)
enddo
eigvalues_mat=0.d0
do i = 1,n
eigvalues_mat(i,i) = eigvalues(i)*eigvalues(i)
enddo
call dgemm('N','N',n,n,n,1.d0,eigvectors,size(eigvectors,1), &
eigvalues_mat,size(eigvalues_mat,1),0.d0,matrix_tmp1,size(matrix_tmp1,1))
call dgemm('N','T',n,n,n,-1.d0,matrix_tmp1,size(matrix_tmp1,1), &
eigvectors,size(eigvectors,1),0.d0,matrix_tmp2,size(matrix_tmp2,1))
print*,'r2_mat = '
do i = 1, n
write(*,'(100(F16.10,X))')r2_mat(:,i)
enddo
print*,'r2_mat new = '
do i = 1, n
write(*,'(100(F16.10,X))')matrix_tmp2(:,i)
enddo
endif
! building the exponential
! exp(X) = W cos(t) W^T + W t^-1 sin(t) W^T X as in Eq. 3.1.31
! matrix_tmp1 = W cos(t)
do i = 1,n
eigvalues_mat(i,i) = dcos(eigvalues(i))
enddo
! matrix_tmp2 = W cos(t)
call dgemm('N','N',n,n,n,1.d0,eigvectors,size(eigvectors,1), &
eigvalues_mat,size(eigvalues_mat,1),0.d0,matrix_tmp1,size(matrix_tmp1,1))
! matrix_tmp2 = W cos(t) W^T
call dgemm('N','T',n,n,n,-1.d0,matrix_tmp1,size(matrix_tmp1,1), &
eigvectors,size(eigvectors,1),0.d0,matrix_tmp2,size(matrix_tmp2,1))
exp_X = matrix_tmp2
! matrix_tmp2 = W t^-1 sin(t) W^T X
do i = 1,n
if(dabs(eigvalues(i)).gt.1.d-4)then
eigvalues_mat(i,i) = dsin(eigvalues(i))/eigvalues(i)
else ! Taylor development of sin(x)/x near x=0 = 1 - x^2/6
eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0 &
+ eigvalues(i)*eigvalues(i)*eigvalues(i)*eigvalues(i)*c_1_3*0.025d0
endif
enddo
! matrix_tmp1 = W t^-1 sin(t)
call dgemm('N','N',n,n,n,1.d0,eigvectors,size(eigvectors,1), &
eigvalues_mat,size(eigvalues_mat,1),0.d0,matrix_tmp1,size(matrix_tmp1,1))
! matrix_tmp2 = W t^-1 sin(t) W^T
call dgemm('N','T',n,n,n,-1.d0,matrix_tmp1,size(matrix_tmp1,1), &
eigvectors,size(eigvectors,1),0.d0,matrix_tmp2,size(matrix_tmp2,1))
! exp_X += matrix_tmp2 X
call dgemm('N','N',n,n,n,1.d0,matrix_tmp2,size(matrix_tmp2,1), &
X,size(X,1),1.d0,exp_X,size(exp_X,1))
end
subroutine exp_matrix_taylor(X,n,exp_X,converged)
implicit none
BEGIN_DOC
! exponential of a general real matrix X using the Taylor expansion of exp(X)
!
! returns the logical converged which checks the convergence
END_DOC
double precision, intent(in) :: X(n,n)
integer, intent(in):: n
double precision, intent(out):: exp_X(n,n)
logical :: converged
double precision :: f
integer :: i,iter
double precision, allocatable :: Tpotmat(:,:),Tpotmat2(:,:)
allocate(Tpotmat(n,n),Tpotmat2(n,n))
BEGIN_DOC
! exponential of X using Taylor expansion
END_DOC
Tpotmat(:,:)=0.D0
exp_X(:,:) =0.D0
do i=1,n
Tpotmat(i,i)=1.D0
exp_X(i,i) =1.d0
end do
iter=0
converged=.false.
do while (.not.converged)
iter+=1
f = 1.d0 / dble(iter)
Tpotmat2(:,:) = Tpotmat(:,:) * f
call dgemm('N','N', n,n,n,1.d0, &
Tpotmat2, size(Tpotmat2,1), &
X, size(X,1), 0.d0, &
Tpotmat, size(Tpotmat,1))
exp_X(:,:) = exp_X(:,:) + Tpotmat(:,:)
converged = ( sum(abs(Tpotmat(:,:))) < 1.d-6).or.(iter>30)
end do
if(.not.converged)then
print*,'Warning !! exp_matrix_taylor did not converge !'
endif
end
subroutine get_A_squared(A,n,A2)
implicit none
BEGIN_DOC
! A2 = A A where A is n x n matrix. Use the dgemm routine
END_DOC
double precision, intent(in) :: A(n,n)
integer, intent(in) :: n
double precision, intent(out):: A2(n,n)
call dgemm('N','N',n,n,n,1.d0,A,size(A,1),A,size(A,1),0.d0,A2,size(A2,1))
end
subroutine get_AB_prod(A,n,m,B,l,AB)
implicit none
BEGIN_DOC
! AB = A B where A is n x m, B is m x l. Use the dgemm routine
END_DOC
double precision, intent(in) :: A(n,m),B(m,l)
integer, intent(in) :: n,m,l
double precision, intent(out):: AB(n,l)
if(size(A,2).ne.m.or.size(B,1).ne.m)then
print*,'error in get_AB_prod ! '
print*,'matrices do not have the good dimension '
print*,'size(A,2) = ',size(A,2)
print*,'size(B,1) = ',size(B,1)
print*,'m = ',m
stop
endif
call dgemm('N','N',n,l,m,1.d0,A,size(A,1),B,size(B,1),0.d0,AB,size(AB,1))
end
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