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Accelerated SC2

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This commit is contained in:
Anthony Scemama 2014-06-04 21:28:43 +02:00
parent e91d11a6af
commit f6f111dfff
9 changed files with 192 additions and 60 deletions
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1
setup_environment.sh
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@ -15,6 +15,7 @@ then
echo "Error in IRPF90 installation" echo "Error in IRPF90 installation"
exit 1 exit 1
fi fi
rm -rf EZFIO
fi fi
cat << EOF > quantum_package.rc cat << EOF > quantum_package.rc

7
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -13,10 +13,13 @@ program cisd_sc2_selected
pt2 = 1.d0 pt2 = 1.d0
perturbation = "epstein_nesbet_sc2_projected" perturbation = "epstein_nesbet_sc2_projected"
E_old(1) = HF_energy E_old(1) = HF_energy
do while (maxval(abs(pt2(1:N_st))) > 1.d-10) davidson_threshold = 1.d-4
do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
print*,'----' print*,'----'
print*,'' print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st) call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
! soft_touch det_connections
call diagonalize_CI_SC2 call diagonalize_CI_SC2
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
do i = 1, N_st do i = 1, N_st
@ -34,6 +37,8 @@ program cisd_sc2_selected
exit exit
endif endif
enddo enddo
davidson_threshold = 1.d-8
touch davidson_threshold davidson_criterion
do i = 1, N_st do i = 1, N_st
max = 0.d0 max = 0.d0

80
src/Dets/README.rst
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@ -67,14 +67,36 @@ Documentation
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L63>`_ `resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L63>`_
Undocumented Undocumented
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_ `cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/SC2.irp.f#L215>`_
Undocumented Undocumented
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L188>`_ `connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
Undocumented
`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L191>`_
If true, det is not in ref If true, det is not in ref
If false, det may be in ref If false, det may be in ref
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L222>`_ `is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
Undocumented
`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L225>`_
Min and max values of the integers of the keys of the reference Min and max values of the integers of the keys of the reference
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_ `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
@ -130,37 +152,50 @@ Documentation
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_ `davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L180>`_
Return an integer*8 corresponding to a determinant index for searching
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_ `n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
Number of determinants in the wave function 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>`_
Number of determinants in the reference wave function Maximum number of determinants diagonalized my jacobi
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_ `n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
Number of states to consider 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#L93>`_
Contribution of determinants to the state-averaged density 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#L114>`_
Wave function sorted by determinants (state-averaged) Wave function sorted by determinants contribution to the norm (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 The wave function. Initialized with Hartree-Fock if the EZFIO file
is empty 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#L113>`_
Wave function sorted by determinants (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L46>`_ `psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L144>`_
Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant
`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 The wave function. Initialized with Hartree-Fock if the EZFIO file
is empty 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 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#L112>`_
Wave function sorted by determinants (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L143>`_
Determinants on which we apply <i|H|psi> for perturbation.
o They are sorted by determinants interpreted as integers. Useful
to accelerate the search of a determinant
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_ `double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
@ -196,6 +231,19 @@ Documentation
Replace the coefficients of the CI states by the coefficients of the Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix eigenstates of the CI matrix
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/diagonalize_CI_SC2.irp.f#L18>`_
Eigenvectors/values of the CI matrix
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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/Dets/diagonalize_CI_SC2.irp.f#L38>`_
Replace the coefficients of the CI states by the coefficients of the
eigenstates of the CI matrix
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_ `filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
Filters out the determinants that are not connected by H Filters out the determinants that are not connected by H
.br .br
@ -298,7 +346,7 @@ Documentation
Returns <i|H|j> where i and j are determinants 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>`_ `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>`_ `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 <key|H|psi> for the various Nstate

103
src/Dets/SC2.irp.f
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@ -1,4 +1,4 @@
subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit) subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -17,10 +17,11 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
! !
! Initial guess vectors are not necessarily orthonormal ! Initial guess vectors are not necessarily orthonormal
END_DOC END_DOC
integer, intent(in) :: dim_in, sze, N_st, Nint,iunit integer, intent(in) :: dim_in, sze, N_st, Nint
integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) 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)
double precision, intent(out) :: energies(N_st) double precision, intent(out) :: energies(N_st)
double precision, intent(in) :: convergence
PROVIDE ref_bitmask_energy PROVIDE ref_bitmask_energy
ASSERT (N_st > 0) ASSERT (N_st > 0)
ASSERT (sze > 0) ASSERT (sze > 0)
@ -32,14 +33,17 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
double precision :: overlap(N_st,N_st) double precision :: overlap(N_st,N_st)
double precision :: u_dot_v, u_dot_u double precision :: u_dot_v, u_dot_u
integer :: degree,N_double,index_hf,index_double(sze) integer :: degree,N_double,index_hf
double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0 double precision :: hij_elec, e_corr_double,e_corr,diag_h_mat_elem,inv_c0
double precision :: e_corr_array(sze),H_jj_ref(sze),H_jj_dressed(sze),hij_double(sze)
double precision :: e_corr_double_before,accu,cpu_2,cpu_1 double precision :: e_corr_double_before,accu,cpu_2,cpu_1
integer :: degree_exc(sze) integer,allocatable :: degree_exc(:), index_double(:)
integer :: i_ok integer :: i_ok
double precision,allocatable :: e_corr_array(:),H_jj_ref(:),H_jj_dressed(:),hij_double(:)
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:) double precision, allocatable :: eigenvectors(:,:), eigenvalues(:),H_matrix_tmp(:,:)
if(sze.le.1000)then integer(bit_kind), allocatable :: doubles(:,:,:)
integer ,parameter :: sze_max = 1000
if(sze.le.sze_max)then
allocate (eigenvectors(size(H_matrix_all_dets,1),sze)) allocate (eigenvectors(size(H_matrix_all_dets,1),sze))
allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze)) allocate (H_matrix_tmp(size(H_matrix_all_dets,1),sze))
allocate (eigenvalues(sze)) allocate (eigenvalues(sze))
@ -50,6 +54,8 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
endif endif
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_Dets) call write_time(output_Dets)
write(output_Dets,'(A)') '' write(output_Dets,'(A)') ''
write(output_Dets,'(A)') 'CISD SC2' write(output_Dets,'(A)') 'CISD SC2'
@ -71,18 +77,18 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
e_corr_double = 0.d0 e_corr_double = 0.d0
do i = 1, sze do i = 1, sze
call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint) call get_excitation_degree(ref_bitmask,dets_in(1,1,i),degree,Nint)
degree_exc(i) = degree degree_exc(i) = degree+1
if(degree==0)then if(degree==0)then
index_hf=i index_hf=i
else if (degree == 2)then else if (degree == 2)then
N_double += 1 N_double += 1
index_double(N_double) = i 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) call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
hij_double(N_double) = hij_elec hij_double(N_double) = hij_elec
e_corr_array(N_double) = u_in(i,1)* hij_elec e_corr_array(N_double) = u_in(i,1)* hij_elec
e_corr_double += e_corr_array(N_double) e_corr_double += e_corr_array(N_double)
e_corr += e_corr_array(N_double) e_corr += e_corr_array(N_double)
index_double(N_double) = i
else if (degree == 1)then else if (degree == 1)then
call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec) call i_H_j(ref_bitmask,dets_in(1,1,i),Nint,hij_elec)
e_corr += u_in(i,1)* hij_elec e_corr += u_in(i,1)* hij_elec
@ -98,28 +104,70 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
e_corr_double_before = e_corr_double e_corr_double_before = e_corr_double
iter = 0 iter = 0
do while (.not.converged) do while (.not.converged)
if (abort_here) then
exit
endif
iter +=1 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)
!$OMP DO SCHEDULE(STATIC)
do i=1,sze do i=1,sze
H_jj_dressed(i) = H_jj_ref(i) H_jj_dressed(i) = H_jj_ref(i)
if (i==index_hf)cycle if (i==index_hf)cycle
accu = 0.d0 accu = -e_corr_double
if(degree_exc(i)==1)then select case (N_int)
do j=1,N_double case (1)
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int) do j=1,N_double
if (degree<=2)cycle degree = &
accu += e_corr_array(j) popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
enddo popcnt(xor( dets_in(1,2,i),doubles(1,2,j)))
else
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
if (degree<=3)cycle
accu += e_corr_array(j)
enddo
endif
H_jj_dressed(i) += accu
enddo
if(sze>1000)then if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case (2)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case (3)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) + &
popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) + &
popcnt(xor( dets_in(3,2,i),doubles(3,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case default
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),doubles(1,1,j),degree,N_int)
if (degree<=degree_exc(i)) then
accu += e_corr_array(j)
endif
enddo
end select
H_jj_dressed(i) -= accu
enddo
!$OMP END DO
!$OMP END PARALLEL
if(sze>sze_max)then
call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets) call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
else else
do i = 1,sze do i = 1,sze
@ -154,7 +202,8 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
write(output_Dets,'(A)') '' write(output_Dets,'(A)') ''
call write_double(output_Dets,(e_corr_double - e_corr_double_before),& call write_double(output_Dets,(e_corr_double - e_corr_double_before),&
'Delta(E_corr)') 'Delta(E_corr)')
converged = dabs(e_corr_double - e_corr_double_before) < 1.d-10 converged = dabs(e_corr_double - e_corr_double_before) < convergence
converged = converged .or. abort_here
if (converged) then if (converged) then
exit exit
endif endif
@ -163,6 +212,8 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo enddo
call write_time(output_Dets) call write_time(output_Dets)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double)
end end

21
src/Dets/determinants.irp.f
View File

@ -62,10 +62,9 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! The wave function. Initialized with Hartree-Fock if the EZFIO file ! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
! is empty ! is empty
END_DOC END_DOC
@ -74,7 +73,6 @@ END_PROVIDER
if (ifirst == 0) then if (ifirst == 0) then
ifirst = 1 ifirst = 1
psi_det = 0_bit_kind psi_det = 0_bit_kind
psi_coef = 0.d0
endif endif
integer :: i integer :: i
@ -83,6 +81,23 @@ END_PROVIDER
psi_det(i,2,1) = HF_bitmask(i,2) psi_det(i,2,1) = HF_bitmask(i,2)
enddo enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
! is empty
END_DOC
integer, save :: ifirst = 0
integer :: i
if (ifirst == 0) then
ifirst = 1
psi_coef = 0.d0
endif
do i=1,N_states do i=1,N_states
psi_coef(i,i) = 1.d0 psi_coef(i,i) = 1.d0
enddo enddo

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

@ -82,5 +82,5 @@ subroutine diagonalize_CI
psi_coef(i,j) = CI_eigenvectors(i,j) psi_coef(i,j) = CI_eigenvectors(i,j)
enddo enddo
enddo enddo
SOFT_TOUCH psi_coef psi_det CI_electronic_energy CI_energy CI_eigenvectors SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors
end end

6
src/Dets/diagonalize_CI_SC2.irp.f
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@ -30,9 +30,9 @@ END_PROVIDER
CI_SC2_electronic_energy(j) = CI_electronic_energy(j) CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
enddo enddo
double precision :: convergence
call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, & call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,output_Dets) size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,davidson_threshold)
END_PROVIDER END_PROVIDER
subroutine diagonalize_CI_SC2 subroutine diagonalize_CI_SC2
@ -47,5 +47,5 @@ subroutine diagonalize_CI_SC2
psi_coef(i,j) = CI_SC2_eigenvectors(i,j) psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
enddo enddo
enddo enddo
SOFT_TOUCH psi_coef psi_det CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors
end end

15
src/Dets/filter_connected.irp.f
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@ -356,16 +356,21 @@ subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
ASSERT (sze > 0) ASSERT (sze > 0)
l=1
l_repeat=1
call get_excitation_degree(ref_bitmask,key2,degree,Nint)
integer :: degree integer :: degree
ASSERT (degree .ne. 0) degree = popcnt(xor( ref_bitmask(1,1), key2(1,1))) + &
popcnt(xor( ref_bitmask(1,2), key2(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), key2(l,1))) + &
popcnt(xor( ref_bitmask(l,2), key2(l,2)))
enddo
degree = ishft(degree,-1)
l_repeat=1
l=1
if(degree == 2)then if(degree == 2)then
if (Nint==1) then if (Nint==1) then
!DIR$ LOOP COUNT (1000) !DIR$ LOOP COUNT (1000)
do i=1,sze do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + & degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &

19
src/Perturbation/pert_sc2.irp.f
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@ -32,14 +32,14 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
! H_pert_diag = <HF|H|det_pert> c_pert ! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC END_DOC
integer :: i,j,degree integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int) ASSERT (Nint == N_int)
ASSERT (Nint > 0) 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) 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)
accu_e_corr = 0.d0 accu_e_corr = 0.d0
call i_H_j(ref_bitmask,det_pert,Nint,h0j) !$IVDEP
do i = 1, idx_repeat(0) do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i)) accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo enddo
@ -50,8 +50,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
c_pert(1) = i_H_psi_array(1) * delta_E c_pert(1) = i_H_psi_array(1) * delta_E
e_2_pert(1) = i_H_psi_array(1) * c_pert(1) e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
e_2_pert_fonda = H_pert_diag(1)
do i =2,N_st do i =2,N_st
H_pert_diag(i) = h H_pert_diag(i) = h
@ -67,9 +65,18 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
endif endif
enddo enddo
call get_excitation_degree(ref_bitmask,det_pert,degree,Nint) degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
if(degree==2)then popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
enddo
if(degree==4)then
! <psi|delta_H|psi> ! <psi|delta_H|psi>
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
e_2_pert_fonda = H_pert_diag(1)
do i = 1, N_st do i = 1, N_st
do j = 1, idx_repeat(0) 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) e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)