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Merge branch 'master' of github.com:LCPQ/quantum_package

Browse Source 
Conflicts:
	src/CISD_SC2_selected/cisd_sc2_selection.irp.f
This commit is contained in:
Manu 2014-06-05 02:46:36 +02:00
commit 0f8f18497e
9 changed files with 192 additions and 62 deletions
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1
setup_environment.sh
View File

@ -18,6 +18,7 @@ then
echo "Error in IRPF90 installation"
exit 1
fi
rm -rf EZFIO
fi
echo $IRPF90

9
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
View File

@ -13,10 +13,13 @@ 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-2)
davidson_threshold = 1.d-4
do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
print*,'----'
print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
! soft_touch det_connections
call diagonalize_CI_SC2
print *, 'N_det = ', N_det
do i = 1, N_st
@ -34,10 +37,10 @@ program cisd_sc2_selected
exit
endif
enddo
print*,'coucou'
pt2 = 0.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
davidson_threshold = 1.d-8
touch davidson_threshold davidson_criterion
do i = 1, N_st
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>`_
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
`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 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
`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>`_
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>`_
Number of determinants in the wave function
`n_det_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L75>`_
Number of determinants in the reference wave function
`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_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#L93>`_
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>`_
Wave function sorted by determinants (state-averaged)
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L114>`_
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
is empty
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
Wave function sorted by determinants (state-averaged)
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L113>`_
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
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>`_
Wave function sorted by determinants (state-averaged)
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L112>`_
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(:,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
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>`_
Filters out the determinants that are not connected by H
.br
@ -298,7 +346,7 @@ 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

101
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
implicit none
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
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)
double precision, intent(inout) :: u_in(dim_in,N_st)
double precision, intent(out) :: energies(N_st)
double precision, intent(in) :: convergence
PROVIDE ref_bitmask_energy
ASSERT (N_st > 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 :: 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 :: 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
integer :: degree_exc(sze)
integer,allocatable :: degree_exc(:), index_double(:)
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(:,:)
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 (H_matrix_tmp(size(H_matrix_all_dets,1),sze))
allocate (eigenvalues(sze))
@ -50,6 +54,8 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo
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)
write(output_Dets,'(A)') ''
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
do i = 1, sze
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
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)
index_double(N_double) = i
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
@ -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
iter = 0
do while (.not.converged)
if (abort_here) then
exit
endif
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)
!$OMP DO SCHEDULE(STATIC)
do i=1,sze
H_jj_dressed(i) = H_jj_ref(i)
if (i==index_hf)cycle
accu = 0.d0
if(degree_exc(i)==1)then
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
if (degree<=2)cycle
accu += e_corr_array(j)
enddo
else
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),dets_in(1,1,index_double(j)),degree,N_int)
if (degree<=3)cycle
accu += e_corr_array(j)
enddo
endif
H_jj_dressed(i) += accu
accu = -e_corr_double
select case (N_int)
case (1)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case (2)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case (3)
do j=1,N_double
degree = &
popcnt(xor( dets_in(1,1,i),doubles(1,1,j))) + &
popcnt(xor( dets_in(1,2,i),doubles(1,2,j))) + &
popcnt(xor( dets_in(2,1,i),doubles(2,1,j))) + &
popcnt(xor( dets_in(2,2,i),doubles(2,2,j))) + &
popcnt(xor( dets_in(3,1,i),doubles(3,1,j))) + &
popcnt(xor( dets_in(3,2,i),doubles(3,2,j)))
if (degree<=ishft(degree_exc(i),1)) then
accu += e_corr_array(j)
endif
enddo
case default
do j=1,N_double
call get_excitation_degree(dets_in(1,1,i),doubles(1,1,j),degree,N_int)
if (degree<=degree_exc(i)) then
accu += e_corr_array(j)
endif
enddo
end select
H_jj_dressed(i) -= accu
enddo
!$OMP END DO
!$OMP END PARALLEL
if(sze>1000)then
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)
else
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)') ''
call write_double(output_Dets,(e_corr_double - e_corr_double_before),&
'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
exit
endif
@ -163,6 +212,8 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
enddo
call write_time(output_Dets)
deallocate (doubles,e_corr_array,H_jj_ref,H_jj_dressed, &
index_double, degree_exc, hij_double)
end

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

@ -62,10 +62,9 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
END_PROVIDER
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
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
END_DOC
@ -74,7 +73,6 @@ END_PROVIDER
if (ifirst == 0) then
ifirst = 1
psi_det = 0_bit_kind
psi_coef = 0.d0
endif
integer :: i
@ -83,6 +81,23 @@ END_PROVIDER
psi_det(i,2,1) = HF_bitmask(i,2)
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
psi_coef(i,i) = 1.d0
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)
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

6
src/Dets/diagonalize_CI_SC2.irp.f
View File

@ -30,9 +30,9 @@ END_PROVIDER
CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
enddo
double precision :: convergence
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
subroutine diagonalize_CI_SC2
@ -47,5 +47,5 @@ subroutine diagonalize_CI_SC2
psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
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

15
src/Dets/filter_connected.irp.f
View File

@ -356,15 +356,20 @@ subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)
ASSERT (Nint == N_int)
ASSERT (sze > 0)
l=1
l_repeat=1
call get_excitation_degree(ref_bitmask,key2,degree,Nint)
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 (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze

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

@ -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
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 :: 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)
accu_e_corr = 0.d0
call i_H_j(ref_bitmask,det_pert,Nint,h0j)
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
@ -50,8 +50,6 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
c_pert(1) = i_H_psi_array(1) * delta_E
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
H_pert_diag(1) = c_pert(1) * h0j/coef_hf_selector
e_2_pert_fonda = H_pert_diag(1)
do i =2,N_st
H_pert_diag(i) = h
@ -68,9 +66,18 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
endif
enddo
call get_excitation_degree(ref_bitmask,det_pert,degree,Nint)
if(degree==2)then
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ 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>
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 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)