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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-09 09:23:05 +02:00
qp2/src/mo_basis/utils.irp.f
2019-01-25 11:39:31 +01:00

220 lines
5.6 KiB
Fortran

subroutine save_mos
implicit none
double precision, allocatable :: buffer(:,:)
integer :: i,j
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_num(mo_num)
call ezfio_set_mo_basis_mo_label(mo_label)
call ezfio_set_mo_basis_ao_md5(ao_md5)
allocate ( buffer(ao_num,mo_num) )
buffer = 0.d0
do j = 1, mo_num
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
call ezfio_set_mo_basis_mo_occ(mo_occ)
deallocate (buffer)
end
subroutine save_mos_truncated(n)
implicit none
double precision, allocatable :: buffer(:,:)
integer :: i,j,n
call system('$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)
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)
call ezfio_set_mo_basis_mo_occ(mo_occ)
deallocate (buffer)
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