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Code Issues Releases Wiki Activity

Improved diagonalization

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This commit is contained in:
Anthony Scemama 2016-09-23 14:23:03 +02:00
parent 9c50e4de2e
commit 18ff53e063
20 changed files with 86 additions and 1448 deletions
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2
plugins/FOBOCI/routines_foboci.irp.f
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@ -799,7 +799,7 @@ end
call dress_diag_elem_2h2p(dressing_H_mat_elem,N_det)
call dress_diag_elem_2h1p(dressing_H_mat_elem,N_det,lmct,i_hole)
call dress_diag_elem_1h2p(dressing_H_mat_elem,N_det,lmct,i_hole)
call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states_diag,N_int,output_determinants)
call davidson_diag_hjj(psi_det,psi_coef,dressing_H_mat_elem,energies,size(psi_coef,1),N_det,N_states,N_states_diag,N_int,output_determinants)
do i = 1, 2
print*,'psi_coef = ',psi_coef(i,1)
enddo

17
plugins/MRCC_Utils/davidson.irp.f
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@ -1,7 +1,4 @@
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
use bitmasks
implicit none
BEGIN_DOC
@ -22,7 +19,7 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit, istate
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit, istate, N_st_diag
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
@ -31,6 +28,7 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
double precision :: diag_h_mat_elem
integer :: i
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -52,11 +50,11 @@ subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,i
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
deallocate (H_jj)
end
subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit,istate)
use bitmasks
implicit none
BEGIN_DOC
@ -79,7 +77,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, istate
integer, intent(in) :: dim_in, sze, N_st, Nint, istate, N_st_diag
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
integer, intent(in) :: iunit
@ -106,6 +104,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
double precision :: cpu, wall
!PROVIDE det_connections
if (N_st_diag /= N_st) then
stop 'N_st_diag /= N_st todo in davidson'
endif
call write_time(iunit)
call wall_time(wall)

2
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -149,7 +149,7 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,mrcc_state)
size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))

4
plugins/MRCC_Utils_new/EZFIO.cfg
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@ -1,4 +0,0 @@
[energy]
type: double precision
doc: Calculated MRCC energy
interface: ezfio

1
plugins/MRCC_Utils_new/NEEDED_CHILDREN_MODULES
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@ -1 +0,0 @@
Perturbation Selectors_full Generators_full Psiref_Utils

168
plugins/MRCC_Utils_new/README.rst
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@ -1,168 +0,0 @@
===========
MRCC Module
===========
Multi-Reference Coupled Cluster.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
.. image:: tree_dependency.png
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script.
`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L132>`_
Undocumented
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L84>`_
Eigenvectors/values of the CI matrix
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L85>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L83>`_
Eigenvectors/values of the CI matrix
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L150>`_
N_states lowest eigenvalues of the dressed CI matrix
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L56>`_
Davidson diagonalization with specific diagonal elements of the H matrix
.br
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L1>`_
Davidson diagonalization.
.br
dets_in : bitmasks corresponding to determinants
.br
u_in : guess coefficients on the various states. Overwritten
on exit
.br
dim_in : leftmost dimension of u_in
.br
sze : Number of determinants
.br
N_st : Number of eigenstates
.br
iunit : Unit number for the I/O
.br
Initial guess vectors are not necessarily orthonormal
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L45>`_
Dressing matrix in N_det basis
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L44>`_
Dressing matrix in N_det basis
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L165>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`get_excitation_operators_for_one_ref <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_amplitudes.irp.f#L1>`_
This subroutine provides all the amplitudes and excitation operators
that one needs to go from the reference to the non reference wave function
you enter with det_ref that is a reference determinant
.br
N_connect_ref is the number of determinants belonging to psi_non_ref
that are connected to det_ref.
.br
amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
.br
excitation_operators(:,i) represents the holes and particles that
link the ith connected determinant to det_ref
if ::
excitation_operators(5,i) = 2 :: double excitation alpha
excitation_operators(5,i) = -2 :: double excitation beta
!! excitation_operators(1,i) :: hole 1
!! excitation_operators(2,i) :: particle 1
!! excitation_operators(3,i) :: hole 2
!! excitation_operators(4,i) :: particle 2
else if ::
excitation_operators(5,i) = 1 :: single excitation alpha
!! excitation_operators(1,i) :: hole 1
!! excitation_operators(2,i) :: particle 1
else if ::
excitation_operators(5,i) = -1 :: single excitation beta
!! excitation_operators(3,i) :: hole 1
!! excitation_operators(4,i) :: particle 1
else if ::
!! excitation_operators(5,i) = 0 :: double excitation alpha/beta
!! excitation_operators(1,i) :: hole 1 alpha
!! excitation_operators(2,i) :: particle 1 alpha
!! excitation_operators(3,i) :: hole 2 beta
!! excitation_operators(4,i) :: particle 2 beta
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_
Dressed H with Delta_ij
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L360>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
.br
H_jj : array of <j|H|j>
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L1>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L2>`_
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L1>`_
Undocumented
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L7>`_
Undocumented
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L1>`_
Undocumented
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L39>`_
Undocumented

430
plugins/MRCC_Utils_new/davidson.irp.f
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@ -1,430 +0,0 @@
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
use bitmasks
implicit none
BEGIN_DOC
! Davidson diagonalization.
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! iunit : Unit number for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit, istate
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, allocatable :: H_jj(:)
double precision :: diag_h_mat_elem
integer :: i
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
PROVIDE mo_bielec_integrals_in_map
allocate(H_jj(sze))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,H_jj,N_det_ref,dets_in,Nint,istate,delta_ii,idx_ref) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
enddo
!$OMP END DO
!$OMP DO SCHEDULE(guided)
do i=1,N_det_ref
H_jj(idx_ref(i)) += delta_ii(i,istate)
enddo
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
deallocate (H_jj)
end
subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit,istate)
use bitmasks
implicit none
BEGIN_DOC
! Davidson diagonalization with specific diagonal elements of the H matrix
!
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! iunit : Unit for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, istate
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
integer, intent(in) :: iunit
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
integer :: iter
integer :: i,j,k,l,m
logical :: converged
double precision :: overlap(N_st,N_st)
double precision :: u_dot_v, u_dot_u
integer, allocatable :: kl_pairs(:,:)
integer :: k_pairs, kl
integer :: iter2
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision :: diag_h_mat_elem
double precision :: residual_norm(N_st)
character*(16384) :: write_buffer
double precision :: to_print(2,N_st)
double precision :: cpu, wall
PROVIDE det_connections
call write_time(iunit)
call wall_time(wall)
call cpu_time(cpu)
write(iunit,'(A)') ''
write(iunit,'(A)') 'Davidson Diagonalization'
write(iunit,'(A)') '------------------------'
write(iunit,'(A)') ''
call write_int(iunit,N_st,'Number of states')
call write_int(iunit,sze,'Number of determinants')
write(iunit,'(A)') ''
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = ' Iter'
do i=1,N_st
write_buffer = trim(write_buffer)//' Energy Residual'
enddo
write(iunit,'(A)') trim(write_buffer)
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
allocate( &
kl_pairs(2,N_st*(N_st+1)/2), &
W(sze,N_st,davidson_sze_max), &
U(sze,N_st,davidson_sze_max), &
R(sze,N_st), &
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
y(N_st,davidson_sze_max,N_st,davidson_sze_max), &
lambda(N_st*davidson_sze_max))
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Initialization
! ==============
k_pairs=0
do l=1,N_st
do k=1,l
k_pairs+=1
kl_pairs(1,k_pairs) = k
kl_pairs(2,k_pairs) = l
enddo
enddo
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
!$OMP Nint,dets_in,u_in) &
!$OMP PRIVATE(k,l,kl,i)
! Orthonormalize initial guess
! ============================
!$OMP DO
do kl=1,k_pairs
k = kl_pairs(1,kl)
l = kl_pairs(2,kl)
if (k/=l) then
overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
overlap(l,k) = overlap(k,l)
else
overlap(k,k) = u_dot_u(U_in(1,k),sze)
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
! Davidson iterations
! ===================
converged = .False.
do while (.not.converged)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
do k=1,N_st
!$OMP DO
do i=1,sze
U(i,k,1) = u_in(i,k)
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
do iter=1,davidson_sze_max-1
! Compute W_k = H |u_k>
! ----------------------
do k=1,N_st
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
enddo
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
do l=1,N_st
do k=1,N_st
do iter2=1,iter-1
h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
h(k,iter,l,iter2) = h(k,iter2,l,iter)
enddo
enddo
do k=1,l
h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
h(l,iter,k,iter) = h(k,iter,l,iter)
enddo
enddo
!DEBUG H MATRIX
!do i=1,iter
! print '(10(x,F16.10))', h(1,i,1,1:i)
!enddo
!print *, ''
!END
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
do k=1,N_st
do i=1,sze
U(i,k,iter+1) = 0.d0
W(i,k,iter+1) = 0.d0
do l=1,N_st
do iter2=1,iter
U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
enddo
enddo
enddo
enddo
! Compute residual vector
! -----------------------
do k=1,N_st
do i=1,sze
R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1)
enddo
residual_norm(k) = u_dot_u(R(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
enddo
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
if (converged) then
exit
endif
! Davidson step
! -------------
do k=1,N_st
do i=1,sze
U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
enddo
enddo
! Gram-Schmidt
! ------------
double precision :: c
do k=1,N_st
do iter2=1,iter
do l=1,N_st
c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
do i=1,sze
U(i,k,iter+1) -= c * U(i,l,iter2)
enddo
enddo
enddo
do l=1,k-1
c = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
do i=1,sze
U(i,k,iter+1) -= c * U(i,l,iter+1)
enddo
enddo
call normalize( U(1,k,iter+1), sze )
enddo
!DEBUG : CHECK OVERLAP
!print *, '==='
!do k=1,iter+1
! do l=1,k
! c = u_dot_v(U(1,1,k),U(1,1,l),sze)
! print *, k,l, c
! enddo
!enddo
!print *, '==='
!pause
!END DEBUG
enddo
if (.not.converged) then
iter = davidson_sze_max-1
endif
! Re-contract to u_in
! -----------
do k=1,N_st
energies(k) = lambda(k)
do i=1,sze
u_in(i,k) = 0.d0
do iter2=1,iter
do l=1,N_st
u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
enddo
enddo
enddo
enddo
enddo
write_buffer = '===== '
do i=1,N_st
write_buffer = trim(write_buffer)//' ================ ================'
enddo
write(iunit,'(A)') trim(write_buffer)
write(iunit,'(A)') ''
call write_time(iunit)
deallocate ( &
kl_pairs, &
W, &
U, &
R, &
h, &
y, &
lambda &
)
abort_here = abort_all
end
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
END_DOC
integer, intent(in) :: n,Nint,istate
double precision, intent(out) :: v_0(n)
double precision, intent(in) :: u_0(n)
double precision, intent(in) :: H_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
integer, allocatable :: idx(:)
double precision :: hij
double precision, allocatable :: vt(:)
integer :: i,j,k,l, jj,ii
integer :: i0, j0
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy delta_ij
integer, parameter :: block_size = 157
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
!$OMP DO SCHEDULE(static)
do i=1,n
v_0(i) = H_jj(i) * u_0(i)
enddo
!$OMP END DO
allocate(idx(0:n), vt(n))
Vt = 0.d0
!$OMP DO SCHEDULE(guided)
do i=1,n
idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
hij = hij
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
endif
enddo
enddo
!$OMP END DO
!$OMP DO SCHEDULE(guided)
do ii=1,n_det_ref
i = idx_ref(ii)
do jj = 1, n_det_non_ref
j = idx_non_ref(jj)
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
enddo
enddo
!$OMP END DO
!$OMP CRITICAL
do i=1,n
v_0(i) = v_0(i) + vt(i)
enddo
!$OMP END CRITICAL
deallocate(idx,vt)
!$OMP END PARALLEL
end

93
plugins/MRCC_Utils_new/mrcc_amplitudes.irp.f
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@ -1,93 +0,0 @@
subroutine get_excitation_operators_for_one_ref(det_ref,i_state,ndetnonref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: det_ref(N_int,2)
integer, intent(in) :: i_state,ndetnonref
integer*2, intent(out) :: excitation_operators(5,ndetnonref)
integer, intent(out) :: index_connected(ndetnonref)
integer, intent(out) :: N_connect_ref
double precision, intent(out) :: amplitudes_phase_less(ndetnonref)
integer :: i,j,k,l,degree,h1,p1,h2,p2,s1,s2
integer :: exc(0:2,2,2)
double precision :: phase,hij
BEGIN_DOC
! This subroutine provides all the amplitudes and excitation operators
! that one needs to go from the reference to the non reference wave function
! you enter with det_ref that is a reference determinant
!
! N_connect_ref is the number of determinants belonging to psi_non_ref
! that are connected to det_ref.
!
! amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
!
! excitation_operators(:,i) represents the holes and particles that
! link the ith connected determinant to det_ref
! if ::
! excitation_operators(5,i) = 2 :: double excitation alpha
! excitation_operators(5,i) = -2 :: double excitation beta
!!! excitation_operators(1,i) :: hole 1
!!! excitation_operators(2,i) :: particle 1
!!! excitation_operators(3,i) :: hole 2
!!! excitation_operators(4,i) :: particle 2
! else if ::
! excitation_operators(5,i) = 1 :: single excitation alpha
!!! excitation_operators(1,i) :: hole 1
!!! excitation_operators(2,i) :: particle 1
! else if ::
! excitation_operators(5,i) = -1 :: single excitation beta
!!! excitation_operators(3,i) :: hole 1
!!! excitation_operators(4,i) :: particle 1
! else if ::
!!! excitation_operators(5,i) = 0 :: double excitation alpha/beta
!!! excitation_operators(1,i) :: hole 1 alpha
!!! excitation_operators(2,i) :: particle 1 alpha
!!! excitation_operators(3,i) :: hole 2 beta
!!! excitation_operators(4,i) :: particle 2 beta
END_DOC
N_connect_ref = 0
do i = 1, ndetnonref
call i_H_j_phase_out(det_ref,psi_non_ref(1,1,i),N_int,hij,phase,exc,degree)
if (dabs(hij) <= mo_integrals_threshold) then
cycle
endif
N_connect_ref +=1
index_connected(N_connect_ref) = i
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
amplitudes_phase_less(N_connect_ref) = hij * lambda_mrcc(i_state,i) !*phase
if (degree==2) then
excitation_operators(1,N_connect_ref) = h1
excitation_operators(2,N_connect_ref) = p1
excitation_operators(3,N_connect_ref) = h2
excitation_operators(4,N_connect_ref) = p2
if(s1==s2.and.s1==1)then ! double alpha
excitation_operators(5,N_connect_ref) = 2
elseif(s1==s2.and.s1==2)then ! double beta
excitation_operators(5,N_connect_ref) = -2
else ! double alpha/beta
excitation_operators(5,N_connect_ref) = 0
endif
else if(degree==1) then
if(s1==1)then ! mono alpha
excitation_operators(5,N_connect_ref) = 1
excitation_operators(1,N_connect_ref) = h1
excitation_operators(2,N_connect_ref) = p1
else ! mono beta
excitation_operators(5,N_connect_ref) = -1
excitation_operators(3,N_connect_ref) = h1
excitation_operators(4,N_connect_ref) = p1
endif
else
N_connect_ref-=1
endif
enddo
end

183
plugins/MRCC_Utils_new/mrcc_dress.irp.f
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@ -1,183 +0,0 @@
subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
use bitmasks
implicit none
integer, intent(in) :: ndetref,nstates,ndetnonref
double precision, intent(inout) :: delta_ii_(ndetref,nstates),delta_ij_(ndetref,ndetnonref,nstates)
integer :: i,j,k,l,m
integer :: i_state
integer :: N_connect_ref
integer*2,allocatable :: excitation_operators(:,:)
double precision, allocatable :: amplitudes_phase_less(:)
double precision, allocatable :: coef_test(:)
integer(bit_kind), allocatable :: key_test(:,:)
integer, allocatable :: index_connected(:)
integer :: i_hole,i_particle,ispin,i_ok,connected_to_ref,index_wf
integer, allocatable :: idx_vector(:)
double precision :: phase_ij
double precision :: dij,phase_la
double precision :: hij,phase
integer :: exc(0:2,2,2),degree
logical :: is_in_wavefunction
double precision, allocatable :: delta_ij_tmp(:,:,:), delta_ii_tmp(:,:)
logical, external :: is_in_psi_ref
i_state = 1
allocate(excitation_operators(5,N_det_non_ref))
allocate(amplitudes_phase_less(N_det_non_ref))
allocate(index_connected(N_det_non_ref))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(N_det_ref, N_det_non_ref, psi_ref, i_state, &
!$OMP N_connect_ref,index_connected,psi_non_ref, &
!$OMP excitation_operators,amplitudes_phase_less, &
!$OMP psi_non_ref_coef,N_int,lambda_mrcc, &
!$OMP delta_ii_,delta_ij_,psi_ref_coef,nstates, &
!$OMP mo_integrals_threshold,idx_non_ref_rev) &
!$OMP PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il, &
!$OMP key_test,i_ok,phase_la,hij,phase_ij,m, &
!$OMP dij,idx_vector,delta_ij_tmp, &
!$OMP delta_ii_tmp,phase)
allocate(idx_vector(0:N_det_non_ref))
allocate(key_test(N_int,2))
allocate(delta_ij_tmp(size(delta_ij_,1),size(delta_ij_,2),nstates))
allocate(delta_ii_tmp(size(delta_ij_,1),nstates))
delta_ij_tmp = 0.d0
delta_ii_tmp = 0.d0
do i = 1, N_det_ref
!$OMP SINGLE
call get_excitation_operators_for_one_ref(psi_ref(1,1,i),i_state,N_det_non_ref,N_connect_ref,excitation_operators,amplitudes_phase_less,index_connected)
print*,'N_connect_ref =',N_connect_ref
print*,'N_det_non_ref =',N_det_non_ref
!$OMP END SINGLE
!$OMP BARRIER
!$OMP DO SCHEDULE(dynamic)
do l = 1, N_det_non_ref
! print *, l, '/', N_det_non_ref
double precision :: t_il,phase_il,hil
call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
t_il = hil * lambda_mrcc(i_state,l)
if (dabs(t_il) < mo_integrals_threshold) then
cycle
endif
! loop on the non ref determinants
do j = 1, N_connect_ref
! loop on the excitation operators linked to i
do k = 1, N_int
key_test(k,1) = psi_non_ref(k,1,l)
key_test(k,2) = psi_non_ref(k,2,l)
enddo
! we apply the excitation operator T_I->j
call apply_excitation_operator(key_test,excitation_operators(1,j),i_ok)
if(i_ok.ne.1)cycle
! we check if such determinant is already in the wave function
if(is_in_wavefunction(key_test,N_int))cycle
! we get the phase for psi_non_ref(l) -> T_I->j |psi_non_ref(l)>
call get_excitation(psi_non_ref(1,1,l),key_test,exc,degree,phase_la,N_int)
! we get the phase T_I->j
call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,index_connected(j)),N_int,hij,phase_ij,exc,degree)
! we compute the contribution to the coef of key_test
dij = t_il * hij * phase_la *phase_ij *lambda_mrcc(i_state,index_connected(j)) * 0.5d0
if (dabs(dij) < mo_integrals_threshold) then
cycle
endif
! we compute the interaction of such determinant with all the non_ref dets
call filter_connected(psi_non_ref,key_test,N_int,N_det_non_ref,idx_vector)
do k = 1, idx_vector(0)
m = idx_vector(k)
call i_H_j_phase_out(key_test,psi_non_ref(1,1,m),N_int,hij,phase,exc,degree)
delta_ij_tmp(i,m,i_state) += hij * dij
enddo
enddo
if(dabs(psi_ref_coef(i,i_state)).le.5.d-5) then
delta_ii_tmp(i,i_state) -= &
delta_ij_tmp(i,l,i_state) * psi_non_ref_coef(l,i_state) &
/ psi_ref_coef(i,i_state)
endif
enddo
!$OMP END DO
enddo
!$OMP CRITICAL
delta_ij_ = delta_ij_ + delta_ij_tmp
delta_ii_ = delta_ii_ + delta_ii_tmp
!$OMP END CRITICAL
deallocate(delta_ii_tmp,delta_ij_tmp)
deallocate(idx_vector)
deallocate(key_test)
!$OMP END PARALLEL
deallocate(excitation_operators)
deallocate(amplitudes_phase_less)
end
subroutine apply_excitation_operator(key_in,excitation_operator,i_ok)
use bitmasks
implicit none
integer(bit_kind), intent(inout) :: key_in
integer, intent (out) :: i_ok
integer*2 :: excitation_operator(5)
integer :: i_particle,i_hole,ispin
! Do excitation
if(excitation_operator(5)==1)then ! mono alpha
i_hole = excitation_operator(1)
i_particle = excitation_operator(2)
ispin = 1
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
else if (excitation_operator(5)==-1)then ! mono beta
i_hole = excitation_operator(3)
i_particle = excitation_operator(4)
ispin = 2
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
else if (excitation_operator(5) == -2 )then ! double beta
i_hole = excitation_operator(1)
i_particle = excitation_operator(2)
ispin = 2
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
if(i_ok.ne.1)return
i_hole = excitation_operator(3)
i_particle = excitation_operator(4)
ispin = 2
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
else if (excitation_operator(5) == 2 )then ! double alpha
i_hole = excitation_operator(1)
i_particle = excitation_operator(2)
ispin = 1
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
if(i_ok.ne.1)return
i_hole = excitation_operator(3)
i_particle = excitation_operator(4)
ispin = 1
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
else if (excitation_operator(5) == 0 )then ! double alpha/alpha
i_hole = excitation_operator(1)
i_particle = excitation_operator(2)
ispin = 1
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
if(i_ok.ne.1)return
i_hole = excitation_operator(3)
i_particle = excitation_operator(4)
ispin = 2
call do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
endif
end

67
plugins/MRCC_Utils_new/mrcc_general.irp.f
View File

@ -1,67 +0,0 @@
subroutine run_mrcc
implicit none
call set_generators_bitmasks_as_holes_and_particles
call mrcc_iterations
end
subroutine mrcc_iterations
implicit none
integer :: i,j
double precision :: E_new, E_old, delta_e
integer :: iteration
E_new = 0.d0
delta_E = 1.d0
iteration = 0
do while (delta_E > 1.d-8)
iteration += 1
print *, '==========================='
print *, 'MRCC Iteration', iteration
print *, '==========================='
print *, ''
E_old = sum(ci_energy_dressed)
call write_double(6,ci_energy_dressed(1),"MRCC energy")
call diagonalize_ci_dressed
E_new = sum(ci_energy_dressed)
delta_E = dabs(E_new - E_old)
! stop
if (iteration > 200) then
exit
endif
enddo
call write_double(6,ci_energy_dressed(1),"Final MRCC energy")
call ezfio_set_mrcc_cassd_energy(ci_energy_dressed(1))
call save_wavefunction
end
subroutine set_generators_bitmasks_as_holes_and_particles
implicit none
integer :: i,k
do k = 1, N_generators_bitmask
do i = 1, N_int
! Pure single part
generators_bitmask(i,1,1,k) = holes_operators(i,1) ! holes for pure single exc alpha
generators_bitmask(i,1,2,k) = particles_operators(i,1) ! particles for pure single exc alpha
generators_bitmask(i,2,1,k) = holes_operators(i,2) ! holes for pure single exc beta
generators_bitmask(i,2,2,k) = particles_operators(i,2) ! particles for pure single exc beta
! Double excitation
generators_bitmask(i,1,3,k) = holes_operators(i,1) ! holes for first single exc alpha
generators_bitmask(i,1,4,k) = particles_operators(i,1) ! particles for first single exc alpha
generators_bitmask(i,2,3,k) = holes_operators(i,2) ! holes for first single exc beta
generators_bitmask(i,2,4,k) = particles_operators(i,2) ! particles for first single exc beta
generators_bitmask(i,1,5,k) = holes_operators(i,1) ! holes for second single exc alpha
generators_bitmask(i,1,6,k) = particles_operators(i,1) ! particles for second single exc alpha
generators_bitmask(i,2,5,k) = holes_operators(i,2) ! holes for second single exc beta
generators_bitmask(i,2,6,k) = particles_operators(i,2) ! particles for second single exc beta
enddo
enddo
touch generators_bitmask
end

179
plugins/MRCC_Utils_new/mrcc_utils.irp.f
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@ -1,179 +0,0 @@
BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
implicit none
BEGIN_DOC
! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
END_DOC
integer :: i,k
double precision :: ihpsi(N_states), hii
integer :: i_ok
i_ok = 0
do i=1,N_det_non_ref
call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
size(psi_ref_coef,1), n_states, ihpsi)
call i_h_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
do k=1,N_states
lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (dabs(ihpsi(k)).le.1.d-3) then
i_ok +=1
lambda_mrcc(k,i) = lambda_pert(k,i)
else
lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi(k)
endif
enddo
enddo
print*,'N_det_non_ref = ',N_det_non_ref
print*,'Number of Perturbatively treated determinants = ',i_ok
print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
END_PROVIDER
!BEGIN_PROVIDER [ double precision, delta_ij_non_ref, (N_det_non_ref, N_det_non_ref,N_states) ]
!implicit none
!BEGIN_DOC
!! Dressing matrix in SD basis
!END_DOC
!delta_ij_non_ref = 0.d0
!call H_apply_mrcc_simple(delta_ij_non_ref,N_det_non_ref)
!END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_det_ref,N_states) ]
implicit none
BEGIN_DOC
! Dressing matrix in N_det basis
END_DOC
integer :: i,j,m
delta_ij = 0.d0
delta_ii = 0.d0
call mrcc_dress(N_det_ref,N_det_non_ref,N_states,delta_ij,delta_ii)
write(33,*)delta_ij
write(34,*)delta_ii
END_PROVIDER
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
implicit none
BEGIN_DOC
! Dressed H with Delta_ij
END_DOC
integer :: i, j,istate,ii,jj
do istate = 1,N_states
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j)
enddo
enddo
do ii = 1, N_det_ref
i =idx_ref(ii)
h_matrix_dressed(i,i,istate) += delta_ii(ii,istate)
do jj = 1, N_det_non_ref
j =idx_non_ref(jj)
h_matrix_dressed(i,j,istate) += delta_ij(ii,jj,istate)
h_matrix_dressed(j,i,istate) += delta_ij(ii,jj,istate)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! Eigenvectors/values of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo
enddo
if (diag_algorithm == "Davidson") then
integer :: istate
istate = 1
call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate)
else if (diag_algorithm == "Lapack") then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_electronic_energy_dressed(:) = 0.d0
do i=1,N_det
CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
enddo
integer :: i_state
double precision :: s2
i_state = 0
if (s2_eig) then
do j=1,N_det
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
if(dabs(s2-expected_s2).le.0.3d0)then
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
endif
if (i_state.ge.N_states_diag) then
exit
endif
enddo
else
do j=1,N_states_diag
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
i_state += 1
do i=1,N_det
CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state) = s2
enddo
endif
deallocate(eigenvectors,eigenvalues)
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the dressed CI matrix
END_DOC
integer :: j
character*(8) :: st
call write_time(output_determinants)
do j=1,N_states_diag
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
enddo
END_PROVIDER
subroutine diagonalize_CI_dressed
implicit none
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
END_DOC
integer :: i,j
do j=1,N_states_diag
do i=1,N_det
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
enddo
enddo
SOFT_TOUCH psi_coef
end

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plugins/MRCC_Utils_new/tree_dependency.png
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2
plugins/QmcChem/dressed_dmc.irp.f
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@ -57,7 +57,7 @@ program dressed_dmc
enddo
call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_int,6)
call davidson_diag_hjj(psi_det,psi_coef,H_jj,energies,size(psi_coef,1),N_det,N_states,N_states_diag,,N_int,6)
call save_wavefunction
call write_spindeterminants

2
plugins/mrcepa0/EZFIO.cfg
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@ -1,5 +1,5 @@
[lambda_type]
type: Positive_int
doc: lambda type ( 0 = none, 1 = last version )
doc: lambda type
interface: ezfio,provider,ocaml
default: 0

2
scripts/compilation/qp_create_ninja.py
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@ -796,7 +796,7 @@ def create_build_ninja_global():
l_string += ["build dummy_target: update_build_ninja_root",
"build ocaml_target: make_ocaml",
"build ocaml_target: make_ocaml | dummy_target",
"",
"build all: make_all dummy_target ocaml_target",
"default all",

159
src/Davidson/diagonalization.irp.f
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@ -1,4 +1,4 @@
subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
use bitmasks
implicit none
BEGIN_DOC
@ -19,9 +19,9 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint, iunit
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st)
double precision, allocatable :: H_jj(:)
@ -44,7 +44,7 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
!$OMP END DO
!$OMP END PARALLEL
call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
deallocate (H_jj)
end
@ -270,7 +270,7 @@ subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
end subroutine
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit)
use bitmasks
implicit none
BEGIN_DOC
@ -288,24 +288,26 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! N_st_diag : Number of states in which H is diagonalized
!
! iunit : Unit for the I/O
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint
integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(in) :: H_jj(sze)
integer, intent(in) :: iunit
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, intent(inout) :: u_in(dim_in,N_st_diag)
double precision, intent(out) :: energies(N_st_diag)
integer :: sze_8
integer :: iter
integer :: i,j,k,l,m
logical :: converged
double precision :: overlap(N_st,N_st)
double precision, allocatable :: overlap(:,:)
double precision :: u_dot_v, u_dot_u
integer, allocatable :: kl_pairs(:,:)
@ -315,13 +317,14 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
double precision :: diag_h_mat_elem
double precision :: residual_norm(N_st)
double precision, allocatable :: residual_norm(:)
character*(16384) :: write_buffer
double precision :: to_print(2,N_st)
double precision :: cpu, wall
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda
PROVIDE nuclear_repulsion
call write_time(iunit)
call wall_time(wall)
@ -331,6 +334,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
write(iunit,'(A)') '------------------------'
write(iunit,'(A)') ''
call write_int(iunit,N_st,'Number of states')
call write_int(iunit,N_st_diag,'Number of states in diagonalization')
call write_int(iunit,sze,'Number of determinants')
write(iunit,'(A)') ''
write_buffer = '===== '
@ -353,70 +357,22 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
sze_8 = align_double(sze)
allocate( &
kl_pairs(2,N_st*(N_st+1)/2), &
W(sze_8,N_st,davidson_sze_max), &
U(sze_8,N_st,davidson_sze_max), &
R(sze_8,N_st), &
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
y(N_st,davidson_sze_max,N_st,davidson_sze_max), &
lambda(N_st*davidson_sze_max))
kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
W(sze_8,N_st_diag,davidson_sze_max), &
U(sze_8,N_st_diag,davidson_sze_max), &
R(sze_8,N_st_diag), &
h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
residual_norm(N_st_diag), &
overlap(N_st_diag,N_st_diag), &
lambda(N_st_diag*davidson_sze_max))
ASSERT (N_st > 0)
ASSERT (N_st_diag >= N_st)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
! Initialization
! ==============
if (N_st > 1) then
k_pairs=0
do l=1,N_st
do k=1,l
k_pairs+=1
kl_pairs(1,k_pairs) = k
kl_pairs(2,k_pairs) = l
enddo
enddo
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
!$OMP Nint,dets_in,u_in) &
!$OMP PRIVATE(k,l,kl)
! Orthonormalize initial guess
! ============================
!$OMP DO
do kl=1,k_pairs
k = kl_pairs(1,kl)
l = kl_pairs(2,kl)
if (k/=l) then
overlap(k,l) = u_dot_v(U_in(1,k),U_in(1,l),sze)
overlap(l,k) = overlap(k,l)
else
overlap(k,k) = u_dot_u(U_in(1,k),sze)
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
call ortho_lowdin(overlap,size(overlap,1),N_st,U_in,size(U_in,1),sze)
else
overlap(1,1) = u_dot_u(U_in(1,1),sze)
double precision :: f
f = 1.d0 / dsqrt(overlap(1,1))
do i=1,sze
U_in(i,1) = U_in(i,1) * f
enddo
endif
! Davidson iterations
! ===================
@ -424,40 +380,57 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
do while (.not.converged)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(k,i) SHARED(U,u_in,sze,N_st)
do k=1,N_st
!$OMP DO
do i=1,sze
U(i,k,1) = u_in(i,k)
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
do k=N_st+1,N_st_diag
do i=1,sze
call RANDOM_NUMBER(U(i,k,1))
U(i,k,1) = U(i,k,1) - 0.5d0
enddo
enddo
! Compute overlap matrix
call DGEMM('T','N', N_st_diag, N_st_diag, sze, &
1.d0, U(1,1,1), size(U,1), U(1,1,1), size(U,1), &
0.d0, overlap, size(overlap,1))
call ortho_lowdin(overlap,size(overlap,1),N_st_diag,U,size(U,1),sze)
do iter=1,davidson_sze_max-1
! Compute W_k = H |u_k>
! ----------------------
call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st,sze_8)
call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st_diag,sze_8)
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
do l=1,N_st
do k=1,N_st
!$OMP PARALLEL PRIVATE(k,l,iter2) SHARED(h,U,W,sze,iter)
do l=1,N_st_diag
!$OMP DO
do k=1,N_st_diag
do iter2=1,iter-1
h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
h(k,iter,l,iter2) = h(k,iter2,l,iter)
enddo
enddo
!$OMP END DO
enddo
do l=1,N_st_diag
!$OMP DO
do k=1,l
h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
h(l,iter,k,iter) = h(k,iter,l,iter)
enddo
!$OMP END DO
enddo
!$OMP END PARALLEL
!DEBUG H MATRIX
!do i=1,iter
@ -468,16 +441,16 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(k,i,l,iter2) &
!$OMP SHARED(U,W,R,y,iter,lambda,N_st,sze,to_print, &
!$OMP residual_norm,nuclear_repulsion)
do k=1,N_st
!$OMP SHARED(U,W,R,y,iter,lambda,N_st_diag,sze,to_print, &
!$OMP residual_norm,nuclear_repulsion,N_st)
do k=1,N_st_diag
!$OMP DO
do i=1,sze
U(i,k,iter+1) = 0.d0
@ -485,7 +458,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
enddo
!$OMP END DO
do iter2=1,iter
do l=1,N_st
do l=1,N_st_diag
!$OMP DO
do i=1,sze
U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
@ -504,15 +477,17 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
enddo
!$OMP END DO
!$OMP SINGLE
residual_norm(k) = u_dot_u(R(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
if (k <= N_st) then
residual_norm(k) = u_dot_u(R(1,k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = residual_norm(k)
endif
!$OMP END SINGLE
enddo
!$OMP END PARALLEL
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_states_diag,converged)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
if (converged) then
exit
endif
@ -521,7 +496,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
! Davidson step
! -------------
do k=1,N_st
do k=1,N_st_diag
do i=1,sze
U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k)
enddo
@ -531,9 +506,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
! ------------
double precision :: c
do k=1,N_st
do k=1,N_st_diag
do iter2=1,iter
do l=1,N_st
do l=1,N_st_diag
c = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
do i=1,sze
U(i,k,iter+1) = U(i,k,iter+1) - c * U(i,l,iter2)
@ -571,12 +546,12 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
! Re-contract to u_in
! -----------
do k=1,N_st
do k=1,N_st_diag
energies(k) = lambda(k)
do i=1,sze
u_in(i,k) = 0.d0
do iter2=1,iter
do l=1,N_st
do l=1,N_st_diag
u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
enddo
enddo
@ -595,8 +570,8 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
deallocate ( &
kl_pairs, &
W, &
U, &
W, residual_norm, &
U, overlap, &
R, &
h, &
y, &

2
src/Davidson/diagonalize_CI.irp.f
View File

@ -54,7 +54,7 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then
call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy,&
size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
size(CI_eigenvectors,1),N_det,N_states,N_states_diag,N_int,output_determinants)
call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors,1))

2
src/Davidson/diagonalize_CI_mono.irp.f
View File

@ -16,7 +16,7 @@
if (diag_algorithm == "Davidson") then
call davidson_diag(psi_det,CI_eigenvectors_mono,CI_electronic_energy, &
size(CI_eigenvectors_mono,1),N_det,N_states_diag,N_int,output_determinants)
size(CI_eigenvectors_mono,1),N_det,N_states,N_states_diag,N_int,output_determinants)
else if (diag_algorithm == "Lapack") then

216
src/Determinants/SC2.irp.f
View File

@ -1,216 +0,0 @@
subroutine CISD_SC2(dets_in,u_in,energies,diag_H_elements,dim_in,sze,N_st,Nint,convergence)
use bitmasks
implicit none
BEGIN_DOC
! CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
!
! dets_in : bitmasks corresponding to determinants
!
! u_in : guess coefficients on the various states. Overwritten
! on exit
!
! dim_in : leftmost dimension of u_in
!
! sze : Number of determinants
!
! N_st : Number of eigenstates
!
! Initial guess vectors are not necessarily orthonormal
END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, intent(out) :: diag_H_elements(dim_in)
double precision, intent(in) :: convergence
ASSERT (N_st > 0)
ASSERT (sze > 0)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
integer :: iter
integer :: i,j,k,l,m
logical :: converged
double precision :: overlap(N_st,N_st)
double precision :: u_dot_v, u_dot_u
integer :: degree,N_double,index_hf
double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0
double precision :: e_corr_double_before,accu,cpu_2,cpu_1
integer,allocatable :: degree_exc(:), index_double(:)
integer :: i_ok
double precision,allocatable :: e_corr_array(:),H_jj_ref(:),H_jj_dressed(:),hij_double(:)
integer(bit_kind), allocatable :: doubles(:,:,:)
allocate (doubles(Nint,2,sze),e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),&
index_double(sze), degree_exc(sze), hij_double(sze))
call write_time(output_determinants)
write(output_determinants,'(A)') ''
write(output_determinants,'(A)') 'CISD SC2'
write(output_determinants,'(A)') '========'
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(sze,N_st, &
!$OMP H_jj_ref,Nint,dets_in,u_in) &
!$OMP PRIVATE(i)
!$OMP DO SCHEDULE(guided)
do i=1,sze
H_jj_ref(i) = diag_h_mat_elem(dets_in(1,1,i),Nint)
enddo
!$OMP END DO NOWAIT
!$OMP END PARALLEL
N_double = 0
e_corr = 0.d0
e_corr_double = 0.d0
do i = 1, sze
call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint)
degree_exc(i) = degree+1
if(degree==0)then
index_hf=i
else if (degree == 2)then
N_double += 1
index_double(N_double) = i
doubles(:,:,N_double) = dets_in(:,:,i)
call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
hij_double(N_double) = hij_elec
e_corr_array(N_double) = u_in(i,1)* hij_elec
e_corr_double += e_corr_array(N_double)
e_corr += e_corr_array(N_double)
else if (degree == 1)then
call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
e_corr += u_in(i,1)* hij_elec
endif
enddo
inv_c0 = 1.d0/u_in(index_hf,1)
do i = 1, N_double
e_corr_array(i) = e_corr_array(i) * inv_c0
enddo
e_corr = e_corr * inv_c0
e_corr_double = e_corr_double * inv_c0
converged = .False.
e_corr_double_before = e_corr_double
iter = 0
do while (.not.converged)
iter +=1
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,degree,accu) &
!$OMP SHARED(H_jj_dressed,sze,H_jj_ref,index_hf,N_int,N_double,&
!$OMP dets_in,doubles,degree_exc,e_corr_array,e_corr_double)
!$OMP DO SCHEDULE(STATIC)
do i=1,sze
H_jj_dressed(i) = H_jj_ref(i)
if (i==index_hf)cycle
accu = -e_corr_double
select case (N_int)
case (1)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case (2)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case (3)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) + &
popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) + &
popcnt(xor( dets_in(3,2,i),doubles(3,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case default
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),doubles(1,1,j),degree,N_int)
if (degree<=degree_exc(i)) then
accu += e_corr_array(j)
endif
enddo
end select
H_jj_dressed(i) -= accu
enddo
!$OMP END DO
!$OMP END PARALLEL
if(sze<=N_det_max_jacobi)then
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze),eigenvalues(sze),eigenvectors(size(H_matrix_all_dets,1),sze))
do j=1,sze
do i=1,sze
H_matrix_tmp(i,j) = H_matrix_all_dets(i,j)
enddo
enddo
do i = 1,sze
H_matrix_tmp(i,i) = H_jj_dressed(i)
enddo
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_tmp,size(H_matrix_all_dets,1),sze)
do j=1,min(N_states_diag,sze)
do i=1,sze
u_in(i,j) = eigenvectors(i,j)
enddo
energies(j) = eigenvalues(j)
enddo
deallocate (H_matrix_tmp, eigenvalues, eigenvectors)
else
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_determinants)
endif
e_corr_double = 0.d0
inv_c0 = 1.d0/u_in(index_hf,1)
do i = 1, N_double
e_corr_array(i) = u_in(index_double(i),1)*inv_c0 * hij_double(i)
e_corr_double += e_corr_array(i)
enddo
write(output_determinants,'(A,I3)') 'SC2 Iteration ', iter
write(output_determinants,'(A)') '------------------'
write(output_determinants,'(A)') ''
write(output_determinants,'(A)') '===== ================'
write(output_determinants,'(A)') 'State Energy '
write(output_determinants,'(A)') '===== ================'
do i=1,N_st
write(output_determinants,'(I5,1X,F16.10)') i, energies(i)+nuclear_repulsion
enddo
write(output_determinants,'(A)') '===== ================'
write(output_determinants,'(A)') ''
call write_double(output_determinants,(e_corr_double - e_corr_double_before),&
'Delta(E_corr)')
converged = dabs(e_corr_double - e_corr_double_before) < convergence
converged = converged
if (converged) then
do i = 1, dim_in
diag_H_elements(i) = H_jj_dressed(i) - H_jj_ref(i)
enddo
exit
endif
e_corr_double_before = e_corr_double
enddo
call write_time(output_determinants)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double)
end

3
src/Determinants/options.irp.f
View File

@ -12,6 +12,9 @@ BEGIN_PROVIDER [ integer, N_states_diag ]
else
N_states_diag = N_states
endif
if (N_states_diag < N_states) then
N_states_diag = N_states
endif
call write_time(output_determinants)
call write_int(output_determinants, N_states_diag, &