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QuantumPackage/src/mo_basis/utils.irp.f
Kevin Gasperich f32dc836a8 fixed array assignment for complex nos
2020-04-07 13:26:15 -05:00

375 lines
10 KiB
Fortran
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subroutine save_mos
implicit none
double precision, allocatable :: buffer(:,:)
complex*16, allocatable :: buffer_c(:,:),buffer_k(:,:,:)
integer :: i,j,k,ishft,jshft
!TODO: change this for periodic?
! save real/imag parts of mo_coef_complex
! otherwise need to make sure mo_coef and mo_coef_imag
! are updated whenever mo_coef_complex changes
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_num(mo_num)
call ezfio_set_mo_basis_mo_label(mo_label)
call ezfio_set_mo_basis_ao_md5(ao_md5)
if (is_complex) then
allocate ( buffer_c(ao_num,mo_num))
allocate ( buffer_k(ao_num_per_kpt,mo_num_per_kpt,kpt_num))
buffer_k = (0.d0,0.d0)
do k=1,kpt_num
do j = 1, mo_num_per_kpt
do i = 1, ao_num_per_kpt
buffer_k(i,j,k) = mo_coef_kpts(i,j,k)
!print*,i,j,k,buffer_k(i,j,k)
enddo
enddo
enddo
buffer_c = (0.d0,0.d0)
do k=1,kpt_num
ishft = (k-1)*ao_num_per_kpt
jshft = (k-1)*mo_num_per_kpt
do j=1,mo_num_per_kpt
do i=1,ao_num_per_kpt
buffer_c(i+ishft,j+jshft) = buffer_k(i,j,k)
enddo
enddo
enddo
call ezfio_set_mo_basis_mo_coef_kpts(buffer_k)
call ezfio_set_mo_basis_mo_coef_complex(buffer_c)
deallocate (buffer_k,buffer_c)
mo_occ = 0.d0
do k=1,kpt_num
ishft=(k-1)*mo_num_per_kpt
do i=1,mo_num_per_kpt
mo_occ(i+ishft)=mo_occ_kpts(i,k)
enddo
enddo
call ezfio_set_mo_basis_mo_occ_kpts(mo_occ_kpts)
call ezfio_set_mo_basis_mo_occ(mo_occ)
else
allocate ( buffer(ao_num,mo_num) )
buffer = 0.d0
do j = 1, mo_num
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
deallocate (buffer)
call ezfio_set_mo_basis_mo_occ(mo_occ)
endif
call ezfio_set_mo_basis_mo_class(mo_class)
end
subroutine save_mos_no_occ
implicit none
double precision, allocatable :: buffer(:,:)
complex*16, allocatable :: buffer_c(:,:)
integer :: i,j
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
!call ezfio_set_mo_basis_mo_num(mo_num)
!call ezfio_set_mo_basis_mo_label(mo_label)
!call ezfio_set_mo_basis_ao_md5(ao_md5)
if (is_complex) then
print*,irp_here, ' not implemented for kpts'
stop -1
allocate ( buffer_c(ao_num,mo_num))
buffer_c = (0.d0,0.d0)
do j = 1, mo_num
do i = 1, ao_num
buffer_c(i,j) = mo_coef_complex(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef_complex(buffer_c)
deallocate (buffer_c)
else
allocate ( buffer(ao_num,mo_num) )
buffer = 0.d0
do j = 1, mo_num
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
deallocate (buffer)
endif
end
subroutine save_mos_truncated(n)
implicit none
double precision, allocatable :: buffer(:,:)
complex*16, allocatable :: buffer_c(:,:)
integer :: i,j,n
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_num(n)
call ezfio_set_mo_basis_mo_label(mo_label)
call ezfio_set_mo_basis_ao_md5(ao_md5)
if (is_complex) then
print*,irp_here, ' not implemented for kpts'
stop -1
allocate ( buffer_c(ao_num,mo_num))
buffer_c = (0.d0,0.d0)
do j = 1, n
do i = 1, ao_num
buffer_c(i,j) = mo_coef_complex(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef_complex(buffer_c)
deallocate (buffer_c)
else
allocate ( buffer(ao_num,n) )
buffer = 0.d0
do j = 1, n
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
deallocate (buffer)
endif
call ezfio_set_mo_basis_mo_occ(mo_occ)
call ezfio_set_mo_basis_mo_class(mo_class)
end
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
implicit none
integer,intent(in) :: n,m, sign
character*(64), intent(in) :: label
double precision, intent(in) :: matrix(n,m)
logical, intent(in) :: output
integer :: i,j
double precision, allocatable :: mo_coef_new(:,:), R(:,:),eigvalues(:), A(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(n,m),R(n,m),mo_coef_new(ao_num,m),eigvalues(m))
if (sign == -1) then
do j=1,m
do i=1,n
A(i,j) = -matrix(i,j)
enddo
enddo
else
do j=1,m
do i=1,n
A(i,j) = matrix(i,j)
enddo
enddo
endif
mo_coef_new = mo_coef
call lapack_diag(eigvalues,R,A,n,m)
if (output) then
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================'
endif
if (sign == -1) then
do i=1,m
eigvalues(i) = -eigvalues(i)
enddo
endif
if (output) then
do i=1,m
write (6,'(I8,1X,F16.10)') i,eigvalues(i)
enddo
write (6,'(A)') '======== ================'
write (6,'(A)') ''
endif
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
deallocate(A,mo_coef_new,R,eigvalues)
call write_time(6)
mo_label = label
end
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
implicit none
integer,intent(in) :: lda,m,n
character*(64), intent(in) :: label
double precision, intent(in) :: matrix(lda,n)
integer :: i,j
double precision :: accu
double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_new = mo_coef
call svd(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
deallocate(A,mo_coef_new,U,Vt,D)
call write_time(6)
mo_label = label
end
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
implicit none
integer,intent(in) :: lda,m,n
character*(64), intent(in) :: label
double precision, intent(in) :: matrix(lda,n)
double precision, intent(out) :: eig(m)
integer :: i,j
double precision :: accu
double precision, allocatable :: mo_coef_new(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),mo_coef_new(ao_num,m),D(m),Vt(lda,n))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_new = mo_coef
call svd(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') 'MOs are now **'//trim(label)//'**'
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef,size(mo_coef,1))
do i=1,m
eig(i) = D(i)
enddo
deallocate(A,mo_coef_new,U,Vt,D)
call write_time(6)
mo_label = label
end
subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
implicit none
BEGIN_DOC
! You enter with matrix in the MO basis defined with the mo_coef_before.
!
! You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values
END_DOC
integer,intent(in) :: lda,m,n
double precision, intent(in) :: matrix(lda,n),mo_coef_before(ao_num,m)
double precision, intent(out) :: eig(m),mo_coef_new(ao_num,m)
integer :: i,j
double precision :: accu
double precision, allocatable :: mo_coef_tmp(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ 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(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 dgemm('N','N',ao_num,m,m,1.d0,mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),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
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