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CISD_SC2_selected works better, new pertrubation sc2, better selection

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This commit is contained in:
Manu 2014-06-01 22:03:26 +02:00
parent 6d53e77423
commit 04bf05d8ad
13 changed files with 136 additions and 129 deletions
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35
src/CISD_SC2/README.rst
View File

@ -8,6 +8,41 @@ Documentation
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/SC2.irp.f#L1>`_
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
.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
Initial guess vectors are not necessarily orthonormal
`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/SC2.irp.f#L169>`_
Undocumented
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/cisd_SC2.irp.f#L1>`_
Undocumented
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L19>`_
Eigenvectors/values of the CI matrix
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L18>`_
Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L1>`_
N_states lowest eigenvalues of the CI matrix
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2/diagonalize_CI_SC2.irp.f#L38>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
Needed Modules

12
src/CISD_SC2/SC2.irp.f
View File

@ -39,10 +39,10 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
integer :: degree_exc(sze)
integer :: i_ok
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
if(sze<500)then
allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
allocate (H_matrix_tmp(size(H_matrix_all_dets,1),N_det))
allocate (eigenvalues(N_det))
if(sze.le.1000)then
allocate (eigenvectors(size(H_matrix_all_dets,1),sze))
allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze))
allocate (eigenvalues(sze))
do i = 1, sze
do j = 1, sze
H_matrix_tmp(i,j) = H_matrix_all_dets(i,j)
@ -119,14 +119,14 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
H_jj_dressed(i) += accu
enddo
if(sze>500)then
if(sze>1000)then
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_CISD_SC2)
else
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),N_det)
H_matrix_tmp,size(H_matrix_all_dets,1),sze)
do j=1,min(N_states,sze)
do i=1,sze
u_in(i,j) = eigenvectors(i,j)

18
src/CISD_SC2/diagonalize_CI_SC2.irp.f
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@ -1,20 +1,3 @@
BEGIN_PROVIDER [ character*(64), diag_algorithm ]
implicit none
BEGIN_DOC
! Diagonalization algorithm (Davidson or Lapack)
END_DOC
if (N_det > 500) then
diag_algorithm = "Davidson"
else
diag_algorithm = "Lapack"
endif
if (N_det < N_states) then
diag_algorithm = "Lapack"
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
implicit none
BEGIN_DOC
@ -46,7 +29,6 @@ END_PROVIDER
enddo
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
enddo
print*,'E(CISD) = ',CI_electronic_energy(1)
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &

37
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -1,10 +1,11 @@
program cisd_sc2_selected
implicit none
integer :: i,k
use bitmasks
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_old(:)
integer :: N_st, iter
integer :: N_st, iter,degree
character*(64) :: perturbation
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st), H_pert_diag(N_st),E_old(N_st))
@ -12,25 +13,53 @@ program cisd_sc2_selected
pt2 = 1.d0
perturbation = "epstein_nesbet_sc2_projected"
E_old(1) = HF_energy
do while (maxval(abs(pt2(1:N_st))) > 1.d-9)
do while (maxval(abs(pt2(1:N_st))) > 1.d-10)
print*,'----'
print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI_SC2
print *, 'N_det = ', N_det
do i = 1, N_st
print*,'state ',i
print *, 'PT2(SC2) = ', pt2(i)
print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
if(i==1)then
print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i))
endif
E_old(i) = CI_SC2_energy(i)
enddo
! print *, 'E corr = ', (E_old(1)) - HF_energy
E_old = CI_SC2_energy
if (abort_all) then
exit
endif
enddo
do i = 1, N_st
max = 0.d0
print*,''
print*,'-------------'
print*,'for state ',i
print*,''
do k = 1, N_det
if(dabs(psi_coef(k,i)).gt.max)then
max = dabs(psi_coef(k,i))
imax = k
endif
enddo
double precision :: max
integer :: imax
print *, 'PT2(SC2) = ', pt2(i)
print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
if(i==1)then
print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i))
endif
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
call get_excitation_degree(ref_bitmask,psi_det(1,1,imax),degree,N_int)
print*,'degree of excitation of such determinant : ',degree
enddo
deallocate(pt2,norm_pert,H_pert_diag)
end

21
src/Dets/README.rst
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@ -133,33 +133,36 @@ Documentation
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
Number of determinants in the wave function
`n_det_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L75>`_
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_
Maximum number of determinants diagonalized my jacobi
`n_det_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L93>`_
Number of determinants in the reference wave function
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
Number of states to consider
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L102>`_
Contribution of determinants to the state-averaged density
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L105>`_
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L123>`_
Wave function sorted by determinants (state-averaged)
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L65>`_
The wave function. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L122>`_
Wave function sorted by determinants (state-averaged)
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L46>`_
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L64>`_
The wave function. Initialized with Hartree-Fock if the EZFIO file
is empty
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L56>`_
Size of the psi_det/psi_coef arrays
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L103>`_
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L121>`_
Wave function sorted by determinants (state-averaged)
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
@ -298,7 +301,7 @@ Documentation
Returns <i|H|j> where i and j are determinants
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
<key|H|psi> for the various Nstate
<key|H|psi> for the various Nstates
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_
<key|H|psi> for the various Nstate

1
src/Dets/determinants.ezfio_config
View File

@ -6,4 +6,5 @@ determinants
psi_coef double precision (determinants_n_det,determinants_n_states)
psi_det integer*8 (determinants_N_int*determinants_bit_kind/8,2,determinants_n_det)
H_apply_threshold double precision
n_det_max_jacobi integer

18
src/Dets/determinants.irp.f
View File

@ -35,6 +35,24 @@ BEGIN_PROVIDER [ integer, N_det ]
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det_max_jacobi ]
implicit none
BEGIN_DOC
! Maximum number of determinants diagonalized my jacobi
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_determinants_n_det_max_jacobi(exists)
if (exists) then
call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi)
else
N_det_max_jacobi = 1500
call ezfio_set_determinants_n_det_max_jacobi(N_det_max_jacobi)
endif
ASSERT (N_det_max_jacobi > 0)
END_PROVIDER
BEGIN_PROVIDER [ integer, psi_det_size ]
implicit none
BEGIN_DOC

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

@ -3,7 +3,7 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
BEGIN_DOC
! Diagonalization algorithm (Davidson or Lapack)
END_DOC
if (N_det > 500) then
if (N_det > N_det_max_jacobi) then
diag_algorithm = "Davidson"
else
diag_algorithm = "Lapack"

93
src/Perturbation/README.rst
View File

@ -95,110 +95,29 @@ Documentation
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
for the various n_st states.
for the various N_st states.
.br
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
.br
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
.br
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L38>`_
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L40>`_
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
.br
for the various n_st states.
for the various N_st states.
.br
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
.br
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.br
`pt2_epstein_nesbet_2x2_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L129>`_
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
.br
for the various n_st states.
.br
but with the correction in the denominator
.br
comming from the interaction of that determinant with all the others determinants
.br
that can be repeated by repeating all the double excitations
.br
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
.br
that could be repeated to this determinant.
.br
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
.br
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
.br
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.br
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L75>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
for the various n_st states,
.br
but with the correction in the denominator
.br
comming from the interaction of that determinant with all the others determinants
.br
that can be repeated by repeating all the double excitations
.br
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
.br
that could be repeated to this determinant.
.br
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
.br
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
.br
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - (<det_pert|H|det_pert> ) )
.br
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L185>`_
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
.br
for the various n_st states,
.br
but with the correction in the denominator
.br
comming from the interaction of that determinant with all the others determinants
.br
that can be repeated by repeating all the double excitations
.br
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
.br
that could be repeated to this determinant.
.br
BUT on the contrary with ""pt2_epstein_nesbet_SC2"", you compute the energy by projection
.br
<det_pert|H|det_pert> ---> <det_pert|H|det_pert> + delta_e_corr
.br
c_pert(1) = 1/c_HF <psi(i)|H|det_pert>/( E(i) - (<det_pert|H|det_pert> ) )
.br
e_2_pert(1) = <HF|H|det_pert> c_pert(1)
.br
NOTE :::: if you satisfy Brillouin Theorem, the singles don't contribute !!
.br
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L2>`_
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
Fill the H_apply buffer with determiants for the selection
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L120>`_
Undocumented
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L125>`_
On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L126>`_
On what we apply <i|H|psi> for perturbation. If selection, it may be 0.9 of the norm.
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L116>`_
Undocumented
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_
Remove determinants with small contributions
Remove determinants with small contributions. N_states is assumed to be
provided.
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
Threshold to select determinants. Set by selection routines.

5
src/Perturbation/epstein_nesbet.irp.f
View File

@ -24,7 +24,10 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_s
call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)

19
src/Perturbation/pert_sc2.irp.f.BROKEN → src/Perturbation/pert_sc2.irp.f
View File

@ -34,7 +34,7 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
integer :: i,j,degree
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
@ -51,9 +51,14 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
c_pert(1) = i_H_psi_array(1) * delta_E
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
e_2_pert_fonda = H_pert_diag(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = -2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
@ -61,6 +66,16 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
call get_excitation_degree(ref_bitmask,det_pert,degree,Nint)
if(degree==2)then
! <psi|delta_H|psi>
do i = 1, N_st
do j = 1, idx_repeat(0)
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
enddo
enddo
endif
end

2
src/Perturbation/selection.irp.f
View File

@ -72,7 +72,7 @@ end
BEGIN_DOC
! Threshold to select determinants. Set by selection routines.
END_DOC
selection_criterion = 1.d0
selection_criterion = 10.d0
selection_criterion_factor = 0.01d0
selection_criterion_min = selection_criterion

2
src/Utils/LinearAlgebra.irp.f
View File

@ -201,6 +201,8 @@ subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
integer :: lwork, info, i,j,l,k, liwork
allocate(A(nmax,n),eigenvalues(n))
! print*,'Diagonalization by jacobi'
! print*,'n = ',n
A=H
lwork = 2*n*n + 6*n+ 1