9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:03:30 +01:00

added mo utils for periodic

This commit is contained in:
Kevin Gasperich 2020-01-27 15:29:25 -06:00
parent 394b6ce404
commit 99d6826b89

View File

@ -0,0 +1,243 @@
subroutine mo_as_eigvectors_of_mo_matrix_complex(matrix,n,m,label,sign,output)
!TODO: test this; should we assign values to mo_coef and mo_coef_imag here?
implicit none
integer,intent(in) :: n,m, sign
character*(64), intent(in) :: label
complex*16, intent(in) :: matrix(n,m)
logical, intent(in) :: output
integer :: i,j
double precision, allocatable :: eigvalues(:)
complex*16, allocatable :: mo_coef_new(:,:), R(:,:), A(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(n,m),R(n,m),mo_coef_new(ao_num,m),eigvalues(m))
if (sign == -1) then
do j=1,m
do i=1,n
A(i,j) = -matrix(i,j)
enddo
enddo
else
do j=1,m
do i=1,n
A(i,j) = matrix(i,j)
enddo
enddo
endif
mo_coef_new = mo_coef_complex
call lapack_diag_complex(eigvalues,R,A,n,m)
if (output) then
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================'
endif
if (sign == -1) then
do i=1,m
eigvalues(i) = -eigvalues(i)
enddo
endif
if (output) then
do i=1,m
write (6,'(I8,1X,F16.10)') i,eigvalues(i)
enddo
write (6,'(A)') '======== ================'
write (6,'(A)') ''
endif
call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),R,size(R,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
deallocate(A,mo_coef_new,R,eigvalues)
call write_time(6)
mo_label = label
end
subroutine mo_as_svd_vectors_of_mo_matrix_complex(matrix,lda,m,n,label)
!TODO: test this; should we assign values to mo_coef and mo_coef_imag here?
implicit none
integer,intent(in) :: lda,m,n
character*(64), intent(in) :: label
complex*16, intent(in) :: matrix(lda,n)
integer :: i,j
double precision :: accu
double precision, allocatable :: D(:)
complex*16, allocatable :: mo_coef_new(:,:), U(:,:), A(:,:), Vt(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_new = mo_coef_complex
call svd_complex(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),U,size(U,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
deallocate(A,mo_coef_new,U,Vt,D)
call write_time(6)
mo_label = label
end
subroutine mo_as_svd_vectors_of_mo_matrix_eig_complex(matrix,lda,m,n,eig,label)
!TODO: test this; should we assign values to mo_coef and mo_coef_imag here?
implicit none
integer,intent(in) :: lda,m,n
character*(64), intent(in) :: label
complex*16, intent(in) :: matrix(lda,n)
double precision, intent(out) :: eig(m)
integer :: i,j
double precision :: accu
double precision, allocatable :: D(:)
complex*16, allocatable :: mo_coef_new(:,:), U(:,:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_new = mo_coef_complex
call svd_complex(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),U,size(U,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
do i=1,m
eig(i) = D(i)
enddo
deallocate(A,mo_coef_new,U,Vt,D)
call write_time(6)
mo_label = label
end
subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig_complex(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
implicit none
BEGIN_DOC
! You enter with matrix in the MO basis defined with the mo_coef_before.
!
! You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values
END_DOC
integer,intent(in) :: lda,m,n
complex*16, intent(in) :: matrix(lda,n),mo_coef_before(ao_num,m)
double precision, intent(out) :: eig(m)
complex*16, intent(out) :: mo_coef_new(ao_num,m)
integer :: i,j
double precision :: accu
double precision, allocatable :: D(:)
complex*16, allocatable :: mo_coef_tmp(:,:), U(:,:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),D(m),Vt(lda,n),mo_coef_tmp(ao_num,mo_num))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_tmp = mo_coef_before
call svd_complex(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),(0.d0,0.d0),mo_coef_new,size(mo_coef_new,1))
do i=1,m
eig(i) = D(i)
enddo
deallocate(A,U,Vt,D,mo_coef_tmp)
call write_time(6)
end