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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-12 14:43:29 +01:00

Added restoration of symmetry

This commit is contained in:
Anthony Scemama 2020-11-11 01:12:52 +01:00
parent 96f26a3516
commit 6c930b70f5
10 changed files with 122 additions and 15 deletions

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@ -280,6 +280,8 @@ subroutine save_natural_mos
! the |MO| basis
END_DOC
call set_natural_mos
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
call orthonormalize_mos
call save_mos
end

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@ -1,34 +1,34 @@
program scf
BEGIN_DOC
!
!
! The :ref:`scf` program performs *Restricted* Hartree-Fock
! calculations (the spatial part of the |MOs| is common for alpha and beta
! spinorbitals).
!
!
! It performs the following actions:
!
!
! #. Compute/Read all the one- and two-electron integrals, and store them
! in memory
! #. Check in the |EZFIO| database if there is a set of |MOs|.
! If there is, it will read them as initial guess. Otherwise, it will
! create a guess.
! #. Perform the |SCF| iterations
!
!
! For the keywords related to the |SCF| procedure, see the ``scf_utils``
! directory where you will find all options.
!
!
! At each iteration, the |MOs| are saved in the |EZFIO| database. Hence,
! if the calculation crashes for any unexpected reason, the calculation
! can be restarted by running again the |SCF| with the same |EZFIO|
! database.
!
!
! To start again a fresh |SCF| calculation, the |MOs| can be reset by
! running the :ref:`qp_reset` command.
!
! The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_
!
! The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_
! method. If the |SCF| does not converge, try again with a higher value of
! :option:`level_shift`.
!
!
! .. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
! .. _level-shifting: https://doi.org/10.1002/qua.560070407
!
@ -55,6 +55,7 @@ subroutine create_guess
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2), &
mo_label,1,.false.)
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess

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@ -36,4 +36,3 @@ size: (mo_basis.mo_num)
type: character*(32)
doc: MD5 checksum characterizing the |AO| basis set.
interface: ezfio

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@ -8,6 +8,7 @@ subroutine hcore_guess
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
size(mo_one_e_integrals,1), &
size(mo_one_e_integrals,2),label,1,.false.)
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
call save_mos
SOFT_TOUCH mo_coef mo_label
end

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@ -1,11 +1,16 @@
subroutine orthonormalize_mos
implicit none
integer :: m,p,s
integer :: m,p,s,i
m = size(mo_coef,1)
p = size(mo_overlap,1)
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
mo_label = 'Orthonormalized'
SOFT_TOUCH mo_coef mo_label
do i=1,4
call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
enddo
if (restore_symm) then
call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12)
endif
SOFT_TOUCH mo_coef
end

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@ -51,3 +51,8 @@ doc: If true, leave untouched all the orbitals defined as core and optimize all
interface: ezfio,provider,ocaml
default: False
[restore_symm]
type: logical
doc: If true, try to find symmetry in the MO coefficient matrices
interface: ezfio,provider,ocaml
default: True

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@ -25,6 +25,7 @@ subroutine huckel_guess
TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta
mo_coef = eigenvectors_fock_matrix_mo
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
SOFT_TOUCH mo_coef
call save_mos
deallocate(A)

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@ -165,6 +165,8 @@ END_DOC
if(.not.frozen_orb_scf)then
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1,.true.)
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
call orthonormalize_mos
call save_mos
endif
@ -303,7 +305,7 @@ END_DOC
Fock_matrix_AO_(i,j) = 0.d0
enddo
do k=1,dim_DIIS
if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle
if (dabs(X_vector_DIIS(k)) < 1.d-12) cycle
do i=1,ao_num
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)

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@ -10,5 +10,7 @@ program save_ortho_mos
! Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
END_DOC
call orthonormalize_mos
mo_label = 'Orthonormalized'
SOFT_TOUCH mo_label
call save_mos
end

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@ -1367,3 +1367,92 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
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
amax = 1.d0/amax
! Remove tiny elements
do j=1,n
do i=1,m
if ( dabs(A(i,j) * amax) < thresh ) then
A(i,j) = 0.d0
endif
enddo
enddo
end
subroutine restore_symmetry(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,k,l
logical, allocatable :: done(:,:)
double precision :: f, g, count, thresh2
thresh2 = dsqrt(thresh)
call nullify_small_elements(m,n,A,LDA,thresh)
allocate(done(m,n))
do j=1,n
do i=1,m
done(i,j) = A(i,j) == 0.d0
enddo
enddo
do j=1,n
do i=1,m
if ( done(i,j) ) cycle
done(i,j) = .True.
count = 1.d0
f = 1.d0/A(i,j)
do l=1,n
do k=1,m
if ( done(k,l) ) cycle
g = f * A(k,l)
if ( dabs(dabs(g) - 1.d0) < thresh2 ) then
count = count + 1.d0
if (g>0.d0) then
A(i,j) = A(i,j) + A(k,l)
else
A(i,j) = A(i,j) - A(k,l)
end if
endif
enddo
enddo
if (count > 1.d0) then
A(i,j) = A(i,j) / count
do l=1,n
do k=1,m
if ( done(k,l) ) cycle
g = f * A(k,l)
if ( dabs(dabs(g) - 1.d0) < thresh2 ) then
done(k,l) = .True.
if (g>0.d0) then
A(k,l) = A(i,j)
else
A(k,l) = -A(i,j)
end if
endif
enddo
enddo
endif
enddo
enddo
end