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https://github.com/QuantumPackage/qp2.git
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testing for real kpts; not clean
This commit is contained in:
Kevin Gasperich
parent
75dbda613a
commit
4d9299ad7c
@ -122,6 +122,22 @@ BEGIN_PROVIDER [ complex*16, ao_overlap_kpts, (ao_num_per_kpt, ao_num_per_kpt, k
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_overlap_kpts_real, (ao_num_per_kpt, ao_num_per_kpt, kpt_num) ]
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implicit none
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BEGIN_DOC
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! Overlap for complex AOs
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END_DOC
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integer :: i,j,k
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do k=1,kpt_num
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do j=1,ao_num_per_kpt
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do i=1,ao_num_per_kpt
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ao_overlap_kpts_real(i,j,k) = dble(ao_overlap_kpts(i,j,k))
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
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BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ]
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92
src/hartree_fock/scf_k_real.irp.f
Normal file
92
src/hartree_fock/scf_k_real.irp.f
Normal file
@ -0,0 +1,92 @@
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program scf_k_real
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BEGIN_DOC
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!
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! The :ref:`scf` program performs *Restricted* Hartree-Fock
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! calculations (the spatial part of the |MOs| is common for alpha and beta
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! spinorbitals).
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!
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! It performs the following actions:
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!
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! #. Compute/Read all the one- and two-electron integrals, and store them
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! in memory
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! #. Check in the |EZFIO| database if there is a set of |MOs|.
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! If there is, it will read them as initial guess. Otherwise, it will
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! create a guess.
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! #. Perform the |SCF| iterations
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!
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! For the keywords related to the |SCF| procedure, see the ``scf_utils``
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! directory where you will find all options.
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!
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! At each iteration, the |MOs| are saved in the |EZFIO| database. Hence,
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! if the calculation crashes for any unexpected reason, the calculation
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! can be restarted by running again the |SCF| with the same |EZFIO|
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! database.
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!
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! To start again a fresh |SCF| calculation, the |MOs| can be reset by
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! running the :ref:`qp_reset` command.
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!
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! The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_
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! method. If the |SCF| does not converge, try again with a higher value of
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! :option:`level_shift`.
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!
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! .. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
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! .. _level-shifting: https://doi.org/10.1002/qua.560070407
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!
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END_DOC
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call create_guess_k_real
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call orthonormalize_mos_k_real
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call run_k_real
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end
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subroutine create_guess_k_real
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implicit none
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BEGIN_DOC
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! Create a MO guess if no MOs are present in the EZFIO directory
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END_DOC
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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_mo_basis_mo_coef_kpts(exists)
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if (.not.exists) then
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if (mo_guess_type == "HCore") then
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!mo_coef_complex = ao_ortho_lowdin_coef_complex
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mo_coef_kpts = ao_ortho_lowdin_coef_kpts_real
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TOUCH mo_coef_kpts
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mo_label = 'Guess'
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!call mo_as_eigvectors_of_mo_matrix_complex(mo_one_e_integrals_kpts, &
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call mo_as_eigvectors_of_mo_matrix_kpts_real(mo_one_e_integrals_kpts_real, &
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size(mo_one_e_integrals_kpts_real,1), &
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size(mo_one_e_integrals_kpts_real,2), &
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size(mo_one_e_integrals_kpts_real,3), &
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mo_label,1,.false.)
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SOFT_TOUCH mo_coef_kpts mo_label
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else if (mo_guess_type == "Huckel") then
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call huckel_guess_kpts_real
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else
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print *, 'Unrecognized MO guess type : '//mo_guess_type
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stop 1
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endif
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endif
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end
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subroutine run_k_real
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BEGIN_DOC
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! Run SCF calculation
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END_DOC
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use bitmasks
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implicit none
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integer :: i_it, i, j, k
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mo_label = "Orthonormalized"
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call roothaan_hall_scf_kpts_real
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call ezfio_set_hartree_fock_energy(SCF_energy)
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print*,'hf 1e,2e,total energy'
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print*,hf_one_electron_energy
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print*,hf_two_electron_energy
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print*,hf_energy
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end
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@ -327,6 +327,85 @@ subroutine mo_as_eigvectors_of_mo_matrix_kpts(matrix,n,m,nk,label,sign,output)
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endif
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endif
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end
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end
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subroutine mo_as_eigvectors_of_mo_matrix_kpts_real(matrix,n,m,nk,label,sign,output)
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!TODO: test this
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implicit none
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integer,intent(in) :: n,m,nk, sign
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character*(64), intent(in) :: label
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double precision, intent(in) :: matrix(n,m,nk)
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logical, intent(in) :: output
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integer :: i,j,k
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double precision, allocatable :: eigvalues(:)
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!complex*16, allocatable :: mo_coef_new(:,:)
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double precision, allocatable :: mo_coef_new(:,:),mo_coef_tmp(:,:),R(:,:), A(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
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call write_time(6)
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if (m /= mo_num_per_kpt) then
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print *, irp_here, ': Error : m/= mo_num_per_kpt'
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stop 1
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endif
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if (nk /= kpt_num) then
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print *, irp_here, ': Error : nk/= kpt_num'
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stop 1
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endif
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allocate(A(n,m),R(n,m),mo_coef_tmp(ao_num_per_kpt,m),mo_coef_new(ao_num_per_kpt,m),eigvalues(m))
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do k=1,nk
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if (sign == -1) then
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do j=1,m
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do i=1,n
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A(i,j) = -matrix(i,j,k)
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enddo
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enddo
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else
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do j=1,m
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do i=1,n
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A(i,j) = matrix(i,j,k)
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enddo
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enddo
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endif
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mo_coef_new = dble(mo_coef_kpts(:,:,k))
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call lapack_diag(eigvalues,R,A,n,m)
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if (sign == -1) then
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do i=1,m
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eigvalues(i) = -eigvalues(i)
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enddo
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endif
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if (output) then
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do i=1,m
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write (6,'(2(I8),1X,F16.10)') k,i,eigvalues(i)
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enddo
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write (6,'(A)') '======== ================'
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write (6,'(A)') ''
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!write (6,'(A)') 'Fock Matrix'
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!write (6,'(A)') '-----------'
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!do i=1,n
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! write(*,'(200(E24.15))') A(i,:)
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!enddo
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endif
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call dgemm('N','N',ao_num_per_kpt,m,m,1.d0, &
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mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0, &
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mo_coef_tmp,size(mo_coef_tmp,1))
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call zlacp2('N',ao_num_per_kpt,m,mo_coef_tmp,size(mo_coef_tmp,1), &
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mo_coef_kpts(:,:,k),size(mo_coef_kpts,1))
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enddo
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deallocate(A,mo_coef_new,mo_coef_tmp,R,eigvalues)
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call write_time(6)
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mo_label = label
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if (output) then
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write (6,'(A)') 'MOs are now **'//trim(label)//'**'
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write (6,'(A)') ''
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write (6,'(A)') 'Eigenvalues'
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write (6,'(A)') '-----------'
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write (6,'(A)') ''
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write (6,'(A)') '======== ================'
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endif
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end
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subroutine mo_as_svd_vectors_of_mo_matrix_kpts(matrix,lda,m,n,label)
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subroutine mo_as_svd_vectors_of_mo_matrix_kpts(matrix,lda,m,n,label)
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!TODO: implement
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!TODO: implement
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print *, irp_here, ' not implemented for kpts'
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print *, irp_here, ' not implemented for kpts'
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@ -107,3 +107,35 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_overlap_kpts, (ao_num_per_kpt,ao_num
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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!============================================!
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! !
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! kpts_real !
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! !
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!============================================!
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BEGIN_PROVIDER [ double precision, ao_ortho_lowdin_coef_kpts_real, (ao_num_per_kpt,ao_num_per_kpt,kpt_num)]
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implicit none
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BEGIN_DOC
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! matrix of the coefficients of the mos generated by the
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! orthonormalization by the S^{-1/2} canonical transformation of the aos
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! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
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END_DOC
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integer :: i,j,k,l
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double precision, allocatable :: tmp_matrix(:,:)
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allocate (tmp_matrix(ao_num,ao_num))
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do k=1,kpt_num
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tmp_matrix(:,:) = 0.d0
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do j=1, ao_num
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tmp_matrix(j,j) = 1.d0
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enddo
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call ortho_lowdin(ao_overlap_kpts_real(:,:,k),ao_num_per_kpt,ao_num_per_kpt,tmp_matrix,ao_num_per_kpt,ao_num_per_kpt,lin_dep_cutoff)
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do i=1, ao_num_per_kpt
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do j=1, ao_num_per_kpt
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ao_ortho_lowdin_coef_kpts_real(j,i,k) = tmp_matrix(i,j)
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enddo
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enddo
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enddo
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deallocate(tmp_matrix)
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END_PROVIDER
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@ -59,3 +59,20 @@ BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_kpts,(mo_num_per_kpt,mo_num_per_
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print*,'Provided the one-electron integrals'
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print*,'Provided the one-electron integrals'
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_one_e_integrals_kpts_real,(mo_num_per_kpt,mo_num_per_kpt,kpt_num)]
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implicit none
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BEGIN_DOC
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! array of the one-electron Hamiltonian on the |MO| basis :
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! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
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END_DOC
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integer :: i,j,k
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do k=1,kpt_num
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do j=1,mo_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_one_e_integrals_kpts_real(i,j,k) = dble(mo_one_e_integrals_kpts(i,j,k))
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -128,3 +128,18 @@ BEGIN_PROVIDER [ complex*16, mo_overlap_kpts,(mo_num_per_kpt,mo_num_per_kpt,kpt_
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endif
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endif
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_overlap_kpts_real, (mo_num_per_kpt, mo_num_per_kpt, kpt_num) ]
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implicit none
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BEGIN_DOC
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! Overlap for complex MOs
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END_DOC
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integer :: i,j,k
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do k=1,kpt_num
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do j=1,mo_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_overlap_kpts_real(i,j,k) = dble(mo_overlap_kpts(i,j,k))
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -19,3 +19,23 @@ subroutine orthonormalize_mos
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end
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end
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subroutine orthonormalize_mos_k_real
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implicit none
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integer :: m,p,s,k
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double precision, allocatable :: mo_coef_tmp(:,:)
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allocate(mo_coef_tmp(ao_num_per_kpt,mo_num_per_kpt))
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do k=1,kpt_num
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m = size(mo_coef_kpts,1)
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p = size(mo_overlap_kpts,1)
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mo_coef_tmp = dble(mo_coef_kpts(:,:,k))
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call ortho_lowdin(mo_overlap_kpts_real(1,1,k),p,mo_num_per_kpt,mo_coef_tmp,m,ao_num_per_kpt,lin_dep_cutoff)
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call zlacp2('X',ao_num_per_kpt,mo_num_per_kpt,mo_coef_tmp,size(mo_coef_tmp,1), &
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mo_coef_kpts(1,1,k),size(mo_coef_kpts,1))
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enddo
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deallocate(mo_coef_tmp)
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mo_label = 'Orthonormalized'
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SOFT_TOUCH mo_coef_kpts mo_label
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end
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@ -112,4 +112,71 @@ BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_kpts, (ao_num_per_kpt,m
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deallocate(F, diag)
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deallocate(F, diag)
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_kpts_real, (ao_num_per_kpt,mo_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
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END_DOC
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integer :: i,j,k
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integer :: n
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!complex*16, allocatable :: F(:,:)
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double precision, allocatable :: F(:,:)
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double precision, allocatable :: diag(:), mo_coef_tmp(:,:), eigvecs_tmp(:,:)
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allocate( F(mo_num_per_kpt,mo_num_per_kpt) )
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allocate (diag(mo_num_per_kpt) )
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allocate (mo_coef_tmp(ao_num_per_kpt,mo_num_per_kpt) )
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allocate (eigvecs_tmp(ao_num_per_kpt,mo_num_per_kpt) )
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do k=1,kpt_num
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do j=1,mo_num_per_kpt
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do i=1,mo_num_per_kpt
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!F(i,j) = fock_matrix_mo_complex(i,j)
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F(i,j) = dble(fock_matrix_mo_kpts(i,j,k))
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enddo
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enddo
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||||||
|
if(frozen_orb_scf)then
|
||||||
|
integer :: iorb,jorb
|
||||||
|
!todo: core/act per kpt
|
||||||
|
do i = 1, n_core_orb
|
||||||
|
iorb = list_core(i)
|
||||||
|
do j = 1, n_act_orb
|
||||||
|
jorb = list_act(j)
|
||||||
|
F(iorb,jorb) = 0.d0
|
||||||
|
F(jorb,iorb) = 0.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Insert level shift here
|
||||||
|
!todo: elec per kpt
|
||||||
|
do i = elec_beta_num_kpts(k)+1, elec_alpha_num_kpts(k)
|
||||||
|
F(i,i) += 0.5d0*level_shift
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i = elec_alpha_num_kpts(k)+1, mo_num_per_kpt
|
||||||
|
F(i,i) += level_shift
|
||||||
|
enddo
|
||||||
|
|
||||||
|
n = mo_num_per_kpt
|
||||||
|
call lapack_diagd_diag_in_place(diag,F,n,n)
|
||||||
|
|
||||||
|
mo_coef_tmp = dble(mo_coef_kpts(:,:,k))
|
||||||
|
call dgemm('N','N',ao_num_per_kpt,mo_num_per_kpt,mo_num_per_kpt, 1.d0, &
|
||||||
|
mo_coef_tmp, size(mo_coef_tmp,1), F, size(F,1), &
|
||||||
|
0.d0, eigvecs_tmp, size(eigvecs_tmp,1))
|
||||||
|
|
||||||
|
call zlacp2('X',ao_num_per_kpt,mo_num_per_kpt,eigvecs_tmp,size(eigvecs_tmp,1), &
|
||||||
|
eigenvectors_fock_matrix_mo_kpts_real(:,:,k), size(eigenvectors_Fock_matrix_mo_kpts_real,1))
|
||||||
|
|
||||||
|
! call zgemm('N','N',ao_num_per_kpt,mo_num_per_kpt,mo_num_per_kpt, (1.d0,0.d0), &
|
||||||
|
! mo_coef_kpts(:,:,k), size(mo_coef_kpts,1), F, size(F,1), &
|
||||||
|
! (0.d0,0.d0), eigenvectors_Fock_matrix_mo_kpts(:,:,k), size(eigenvectors_Fock_matrix_mo_kpts,1))
|
||||||
|
enddo
|
||||||
|
deallocate(F, diag,mo_coef_tmp,eigvecs_tmp)
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|||||||
@ -164,7 +164,7 @@ BEGIN_PROVIDER [complex*16, FPS_SPF_Matrix_AO_kpts, (AO_num_per_kpt, AO_num_per_
|
|||||||
call zgemm('N','N',AO_num_per_kpt,AO_num_per_kpt,AO_num_per_kpt, &
|
call zgemm('N','N',AO_num_per_kpt,AO_num_per_kpt,AO_num_per_kpt, &
|
||||||
(1.d0,0.d0), &
|
(1.d0,0.d0), &
|
||||||
Fock_Matrix_AO_kpts(1,1,k),Size(Fock_Matrix_AO_kpts,1), &
|
Fock_Matrix_AO_kpts(1,1,k),Size(Fock_Matrix_AO_kpts,1), &
|
||||||
SCF_Density_Matrix_AO_kpts(1,1,k),Size(SCF_Density_Matrix_AO_kpts,1), &
|
scf_density_matrix_ao_kpts(1,1,k),Size(SCF_Density_Matrix_AO_kpts,1), &
|
||||||
(0.d0,0.d0), &
|
(0.d0,0.d0), &
|
||||||
scratch,Size(scratch,1))
|
scratch,Size(scratch,1))
|
||||||
|
|
||||||
|
|||||||
@ -360,6 +360,24 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
!============================================!
|
||||||
|
! !
|
||||||
|
! kpts_real !
|
||||||
|
! !
|
||||||
|
!============================================!
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_kpts_real, (mo_num_per_kpt,mo_num_per_kpt,kpt_num) ]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k
|
||||||
|
do k=1,kpt_num
|
||||||
|
do j=1,mo_num_per_kpt
|
||||||
|
do i=1,mo_num_per_kpt
|
||||||
|
fock_matrix_mo_kpts_real(i,j,k) = dble(fock_matrix_mo_kpts(i,j,k))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
!============================================!
|
!============================================!
|
||||||
! !
|
! !
|
||||||
! kpts !
|
! kpts !
|
||||||
|
|||||||
@ -89,3 +89,52 @@ subroutine huckel_guess_kpts
|
|||||||
deallocate(A)
|
deallocate(A)
|
||||||
|
|
||||||
end
|
end
|
||||||
|
subroutine huckel_guess_kpts_real
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Build the MOs using the extended Huckel model
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
double precision :: accu
|
||||||
|
double precision :: c
|
||||||
|
character*(64) :: label
|
||||||
|
!complex*16, allocatable :: A(:,:)
|
||||||
|
double precision, allocatable :: A(:,:)
|
||||||
|
label = "Guess"
|
||||||
|
c = 0.5d0 * 1.75d0
|
||||||
|
|
||||||
|
allocate (A(ao_num_per_kpt, ao_num_per_kpt))
|
||||||
|
do k=1,kpt_num
|
||||||
|
A = 0.d0
|
||||||
|
do j=1,ao_num_per_kpt
|
||||||
|
do i=1,ao_num_per_kpt
|
||||||
|
A(i,j) = c * ao_overlap_kpts_real(i,j,k) * (ao_one_e_integrals_diag_kpts(i,k) + ao_one_e_integrals_diag_kpts(j,k))
|
||||||
|
enddo
|
||||||
|
A(j,j) = ao_one_e_integrals_diag_kpts(j,k) + dble(ao_two_e_integral_alpha_kpts(j,j,k))
|
||||||
|
if (dabs(dimag(ao_two_e_integral_alpha_kpts(j,j,k))) .gt. 1.0d-10) then
|
||||||
|
stop 'diagonal elements of ao_two_e_integral_alpha should be real'
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
|
||||||
|
! Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)
|
||||||
|
call zlacp2('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
|
||||||
|
Fock_matrix_ao_alpha_kpts(:,:,k), size(Fock_matrix_ao_alpha_kpts,1))
|
||||||
|
call zlacp2('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
|
||||||
|
Fock_matrix_ao_beta_kpts(:,:,k), size(Fock_matrix_ao_beta_kpts, 1))
|
||||||
|
!call zlacpy('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
|
||||||
|
! Fock_matrix_ao_alpha_kpts(:,:,k), size(Fock_matrix_ao_alpha_kpts,1))
|
||||||
|
!call zlacpy('X', ao_num_per_kpt, ao_num_per_kpt, A, size(A,1), &
|
||||||
|
! Fock_matrix_ao_beta_kpts(:,:,k), size(Fock_matrix_ao_beta_kpts, 1))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! TOUCH mo_coef
|
||||||
|
|
||||||
|
!TOUCH fock_matrix_ao_alpha_complex fock_matrix_ao_beta_kpts
|
||||||
|
TOUCH fock_matrix_ao_alpha_kpts fock_matrix_ao_beta_kpts
|
||||||
|
mo_coef_kpts = eigenvectors_fock_matrix_mo_kpts_real
|
||||||
|
SOFT_TOUCH mo_coef_kpts
|
||||||
|
call save_mos
|
||||||
|
deallocate(A)
|
||||||
|
|
||||||
|
end
|
||||||
|
|||||||
@ -653,3 +653,192 @@ END_DOC
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
!============================================!
|
||||||
|
! !
|
||||||
|
! kpts_real !
|
||||||
|
! !
|
||||||
|
!============================================!
|
||||||
|
|
||||||
|
subroutine Roothaan_Hall_SCF_kpts_real
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
|
||||||
|
double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta
|
||||||
|
complex*16, allocatable :: Fock_matrix_DIIS(:,:,:,:),error_matrix_DIIS(:,:,:,:)
|
||||||
|
|
||||||
|
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
|
||||||
|
|
||||||
|
integer :: i,j,k,kk
|
||||||
|
logical, external :: qp_stop
|
||||||
|
complex*16, allocatable :: mo_coef_save(:,:,:)
|
||||||
|
|
||||||
|
PROVIDE ao_md5 mo_occ_kpts level_shift
|
||||||
|
|
||||||
|
allocate(mo_coef_save(ao_num_per_kpt,mo_num_per_kpt,kpt_num), &
|
||||||
|
Fock_matrix_DIIS (ao_num_per_kpt,ao_num_per_kpt,max_dim_DIIS,kpt_num), &
|
||||||
|
error_matrix_DIIS(ao_num_per_kpt,ao_num_per_kpt,max_dim_DIIS,kpt_num) &
|
||||||
|
)
|
||||||
|
!todo: add kpt_num dim to diis mats? (3 or 4)
|
||||||
|
call write_time(6)
|
||||||
|
|
||||||
|
print*,'Energy of the guess = ',scf_energy
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
'====','================','================','================','================'
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
' N ', 'Energy ', 'Energy diff ', 'DIIS error ', 'Level shift '
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
'====','================','================','================','================'
|
||||||
|
|
||||||
|
! Initialize energies and density matrices
|
||||||
|
energy_SCF_previous = SCF_energy
|
||||||
|
Delta_energy_SCF = 1.d0
|
||||||
|
iteration_SCF = 0
|
||||||
|
dim_DIIS = 0
|
||||||
|
max_error_DIIS = 1.d0
|
||||||
|
|
||||||
|
|
||||||
|
!
|
||||||
|
! Start of main SCF loop
|
||||||
|
!
|
||||||
|
!PROVIDE fps_spf_matrix_ao_complex fock_matrix_ao_complex
|
||||||
|
PROVIDE fps_spf_matrix_ao_kpts fock_matrix_ao_kpts
|
||||||
|
|
||||||
|
do while ( &
|
||||||
|
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
|
||||||
|
(dabs(Delta_energy_SCF) > thresh_SCF) &
|
||||||
|
) .and. (iteration_SCF < n_it_SCF_max) )
|
||||||
|
|
||||||
|
! Increment cycle number
|
||||||
|
|
||||||
|
iteration_SCF += 1
|
||||||
|
if(frozen_orb_scf)then
|
||||||
|
call initialize_mo_coef_begin_iteration
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Current size of the DIIS space
|
||||||
|
|
||||||
|
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
|
||||||
|
|
||||||
|
if (scf_algorithm == 'DIIS') then
|
||||||
|
|
||||||
|
do kk=1,kpt_num
|
||||||
|
! Store Fock and error matrices at each iteration
|
||||||
|
do j=1,ao_num_per_kpt
|
||||||
|
do i=1,ao_num_per_kpt
|
||||||
|
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
|
||||||
|
Fock_matrix_DIIS (i,j,index_dim_DIIS,kk) = fock_matrix_ao_kpts(i,j,kk)
|
||||||
|
error_matrix_DIIS(i,j,index_dim_DIIS,kk) = fps_spf_matrix_ao_kpts(i,j,kk)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Compute the extrapolated Fock matrix
|
||||||
|
|
||||||
|
call extrapolate_fock_matrix_kpts( &
|
||||||
|
error_matrix_DIIS(1,1,1,kk),Fock_matrix_DIIS(1,1,1,kk), &
|
||||||
|
Fock_matrix_AO_kpts(1,1,kk),size(Fock_matrix_AO_kpts,1), &
|
||||||
|
iteration_SCF,dim_DIIS &
|
||||||
|
)
|
||||||
|
enddo
|
||||||
|
Fock_matrix_AO_alpha_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
Fock_matrix_AO_beta_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
TOUCH Fock_matrix_AO_alpha_kpts Fock_matrix_AO_beta_kpts
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
mo_coef_kpts = eigenvectors_fock_matrix_mo_kpts
|
||||||
|
if(frozen_orb_scf)then
|
||||||
|
call reorder_core_orb
|
||||||
|
call initialize_mo_coef_begin_iteration
|
||||||
|
endif
|
||||||
|
|
||||||
|
TOUCH mo_coef_kpts
|
||||||
|
|
||||||
|
! Calculate error vectors
|
||||||
|
|
||||||
|
max_error_DIIS = maxval(cdabs(FPS_SPF_Matrix_MO_kpts))
|
||||||
|
|
||||||
|
! SCF energy
|
||||||
|
! call print_debug_scf_complex
|
||||||
|
energy_SCF = scf_energy
|
||||||
|
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
|
||||||
|
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
|
||||||
|
do kk=1,kpt_num
|
||||||
|
Fock_matrix_AO_kpts(1:ao_num_per_kpt,1:ao_num_per_kpt,kk) = &
|
||||||
|
Fock_matrix_DIIS (1:ao_num_per_kpt,1:ao_num_per_kpt,index_dim_DIIS,kk)
|
||||||
|
enddo
|
||||||
|
Fock_matrix_AO_alpha_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
Fock_matrix_AO_beta_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
TOUCH fock_matrix_ao_alpha_kpts Fock_matrix_AO_beta_kpts
|
||||||
|
endif
|
||||||
|
|
||||||
|
double precision :: level_shift_save
|
||||||
|
level_shift_save = level_shift
|
||||||
|
mo_coef_save(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num) = mo_coef_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num)
|
||||||
|
do while (Delta_energy_SCF > 0.d0)
|
||||||
|
mo_coef_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num) = mo_coef_save
|
||||||
|
if (level_shift <= .1d0) then
|
||||||
|
level_shift = 1.d0
|
||||||
|
else
|
||||||
|
level_shift = level_shift * 3.0d0
|
||||||
|
endif
|
||||||
|
TOUCH mo_coef_kpts level_shift
|
||||||
|
mo_coef_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num) = &
|
||||||
|
eigenvectors_fock_matrix_mo_kpts_real(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num)
|
||||||
|
if(frozen_orb_scf)then
|
||||||
|
call reorder_core_orb
|
||||||
|
call initialize_mo_coef_begin_iteration
|
||||||
|
endif
|
||||||
|
TOUCH mo_coef_kpts
|
||||||
|
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
|
||||||
|
energy_SCF = SCF_energy
|
||||||
|
if (level_shift-level_shift_save > 40.d0) then
|
||||||
|
level_shift = level_shift_save * 4.d0
|
||||||
|
SOFT_TOUCH level_shift
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
dim_DIIS=0
|
||||||
|
enddo
|
||||||
|
level_shift = level_shift * 0.5d0
|
||||||
|
SOFT_TOUCH level_shift
|
||||||
|
energy_SCF_previous = energy_SCF
|
||||||
|
|
||||||
|
! Print results at the end of each iteration
|
||||||
|
|
||||||
|
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
|
||||||
|
iteration_SCF, energy_scf, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
|
||||||
|
|
||||||
|
if (Delta_energy_SCF < 0.d0) then
|
||||||
|
call save_mos
|
||||||
|
endif
|
||||||
|
if (qp_stop()) exit
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (iteration_SCF < n_it_SCF_max) then
|
||||||
|
mo_label = "Canonical"
|
||||||
|
endif
|
||||||
|
!
|
||||||
|
! End of Main SCF loop
|
||||||
|
!
|
||||||
|
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
'====','================','================','================','================'
|
||||||
|
write(6,*)
|
||||||
|
|
||||||
|
if(.not.frozen_orb_scf)then
|
||||||
|
call mo_as_eigvectors_of_mo_matrix_kpts_real(fock_matrix_mo_kpts_real,size(Fock_matrix_mo_kpts_real,1),size(Fock_matrix_mo_kpts_real,2),size(Fock_matrix_mo_kpts_real,3),mo_label,1,.true.)
|
||||||
|
call save_mos
|
||||||
|
endif
|
||||||
|
|
||||||
|
call write_double(6, Energy_SCF, 'SCF energy')
|
||||||
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||||||
|
call write_time(6)
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||||||
|
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||||||
|
end
|
||||||
|
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||||||
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|||||||
@ -1277,3 +1277,77 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
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|||||||
deallocate(A,eigenvalues)
|
deallocate(A,eigenvalues)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
subroutine lapack_diagd_diag_in_place(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
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||||||
|
!
|
||||||
|
! 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)
|
||||||
|
double precision,allocatable :: work(:)
|
||||||
|
integer ,allocatable :: iwork(:)
|
||||||
|
! complex*16,allocatable :: A(:,:)
|
||||||
|
integer :: lwork, info, i,j,l,k, liwork
|
||||||
|
|
||||||
|
! print*,'Diagonalization by jacobi'
|
||||||
|
! print*,'n = ',n
|
||||||
|
|
||||||
|
lwork = 2*n*n + 6*n + 1
|
||||||
|
liwork = 5*n + 3
|
||||||
|
allocate (work(lwork),iwork(liwork))
|
||||||
|
|
||||||
|
lwork = -1
|
||||||
|
liwork = -1
|
||||||
|
! get optimal work size
|
||||||
|
call DSYEVD( 'V', 'U', n, eigvectors, nmax, eigvalues, work, lwork, &
|
||||||
|
iwork, liwork, info )
|
||||||
|
if (info < 0) then
|
||||||
|
print *, irp_here, ': DSYEVD: the ',-info,'-th argument had an illegal value'
|
||||||
|
stop 2
|
||||||
|
endif
|
||||||
|
lwork = int( real(work(1)))
|
||||||
|
liwork = iwork(1)
|
||||||
|
deallocate (work,iwork)
|
||||||
|
|
||||||
|
allocate (work(lwork),iwork(liwork))
|
||||||
|
call DSYEVD( 'V', 'U', n, eigvectors, nmax, eigvalues, 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; calling DSYEV'
|
||||||
|
lwork = 3*n - 1
|
||||||
|
allocate(work(lwork))
|
||||||
|
lwork = -1
|
||||||
|
call DSYEV('V','L',n,eigvectors,nmax,eigvalues,work,lwork,info)
|
||||||
|
if (info < 0) then
|
||||||
|
print *, irp_here, ': DSYEV: the ',-info,'-th argument had an illegal value'
|
||||||
|
stop 2
|
||||||
|
endif
|
||||||
|
lwork = int(work(1))
|
||||||
|
deallocate(work)
|
||||||
|
allocate(work(lwork))
|
||||||
|
call DSYEV('V','L',n,eigvectors,nmax,eigvalues,work,lwork,info)
|
||||||
|
if (info /= 0 ) then
|
||||||
|
write(*,*)'DSYEV Failed'
|
||||||
|
stop 1
|
||||||
|
endif
|
||||||
|
deallocate(work)
|
||||||
|
end if
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user