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Global Replacement of 'occupation pattern' with 'configuration'

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This commit is contained in:
Anthony Scemama 2020-12-08 18:44:53 +01:00
parent 05cdfa4f44
commit 3713ca46ad
17 changed files with 196 additions and 197 deletions
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49
TODO.org
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@ -1,36 +1,29 @@
det : dans la fonction d'onde vec
csf : dans la fonctions d'onde vec
conf_det : Nconf x Ndet'(conf)
conf_csf : Nconf x Ncsf'(conf)
* popcnt pour avoir les determinants par NSOMO
* Trier par Nsomo
* Tableau (i) -> indice du 1er CFG qui a i SOMO
* Boucler sur toutes les CFG mono-excitees par rapport a toutes les autres
csf'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
det'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
det''(conf) : probleme modele avec N_somo(conf)
csf''(conf) : probleme modele avec N_somo(conf)
* [0/2]
- [ ] Precalculer dans la base des configurations
W_pq = \sum_{K} <Psi | E_pq | K>
K> configuration \in SOMO-SOMO SOMO-DOMO DOMO-VMO SOMO-VMO
W : matrice mono x mono
- [ ] Fonction conf ->
- [ ] Compute <i|H|j> in conf basis
- [ ] Function hij_conf(i,j) -> matrix Ndet_ixM
* p,q,cfg -> 0|1|2|3 (Type d'excitation)
222200000000
000010100101
p->q
222200200000
000000000101
(1,Ndet) (Ndet,Ndet) (Ndet,1) -> E
SOMO->SOMO
for i=1,Nconf
for j=1,Nconf
(i,Ndet') [(Ndet',Ndet'') (Ndet'',Ndet'') (Ndet'',Ndet')] (Ndet',j) -> E
(i,Ncsf') (Ncsf',Ncsf'') [(Ncsf'',Ndet'') (Ndet'',Ndet'') (Ndet'',Ncsf'')] (Ncsf'',Ncsf') (Ncsf',j) -> E
DOMO -> SOMO
<psi | [\sum_K E_pq | K>< K | E_rs] | Psi>
C.D^t
do p in DO
do q in not(DO or SO)
p->q + 2 DOMO->VMO
K : toutes les mono
<ij|kl> = \sum_m <ij|mj><ml|kl>
do p in DO
do q in not(DO or SO)
p->q + 2 DOMO->VMO
DOMO -> VMO
test si bit=1 dans DO
test si bit=1 dans VO

120
Theory_CFG_CIPSI.org
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@ -1,107 +1,116 @@
#+TITLE: CFG CIPSI
#+AUTHOR: Vijay Gopal Chilkuri (vijay.gopal.c@gmail.com)
#+DATE: <2020-12-08 Tue 08:27>
#+DATE: 2020-12-08 Tue 08:27
#+startup: latexpreview
#+LATEX_HEADER: \usepackage{braket}
* Biblio
* Theoretical background
Here we describe the main theoretical background and definitions of the
Configuration (CFG) based CIPSI algorithm. The outline of the document is as follows.
First, we give some definitions of the CFG many-particle basis follwed by the
definitions of the overlap, one-particle, and two-particle matrix-elements. Finally,
an algorithm is presented for the sigma-vector (\[ \sigma \]-vector defined later) calculation using
an algorithm is presented for the sigma-vector (\( \sigma \)-vector defined later) calculation using
the CFG basis.
* Definitino of CI basis
** Definitinon of CI basis
In CFG based CIPSI, the wavefunction is represented in CFG basis as shown in Eq:\[~\ref{Eq:definebasis1}\].
In CFG based CIPSI, the wavefunction is represented in CFG basis
as shown in Eq: [[Eq:definebasis1]].
#+LATEX: \newcommand{\Ncfg}{N_{\text{CFG}}}
#+LATEX: \newcommand{\Ncsf}{N_{\text{CSF}}}
#+LATEX: \newcommand{\Nsomo}{N_{\text{SOMO}}}
#+NAME: Eq:definebasis1
\begin{equation}
\label{Eq:definebasis1}
\ket{\psi} &= \sum_{ij} c_{ij} ^s\ket{\phi^j_i}
\ket{\Psi} = \sum_{i=1}^{\Ncfg} \sum_{j=1}^{\Ncsf(i)} c_{ij} {^S\ket{\Phi^j_i}}
\end{equation}
where the \[\ket{\Phi^j_i}\] represent Configuration State Functions (CSFs)
where the \(\ket{\Phi^j_i}\) represent Configuration State Functions (CSFs)
which are expanded in terms of Bonded functions (BFs) as shown in
Eq:\[~\ref{Eq:definebasis2}\].
[[Eq:definebasis2]].
#+NAME: Eq:definebasis2
\begin{equation}
\label{Eq:definebasis2}
\ket{\Phi^j_i} &= \sum^j_{i,k} O^j_{i,k} \ket{^S\phi_k(i,j)}
\ket{\Phi^j_i} = \sum_k O^{\Nsomo(i)}_{kj} \ket{^S\phi_k(i,j)}
\end{equation}
where the functions \(\ket{^S\phi_k(i,j)}\) represent the BFs for the CFG
\(\ket{^S\Phi_i}\).
The coefficients \(O^b_{a,k}\) depend only on the number of SOMOs
in \(\Phi_i\).
Each CFG contains a list of CSFs related to it which describes the
spin part of the wavefunction (see Eq: [[Eq:definebasis3]]) which is
encoded in the BFs as shown below in Eq: [[Eq:definebasis5]].
Where the functions \[\ket{^S\phi_k(i,j)}\] represent the BFs for the CFG
\[i\]. Each CFG contains a list of CSFs related to it which describes the
spin part of the wavefunction (see Eq:~\ref{Eq:definebasis3}) which is
encoded in the BFs as shown below in Eq:~\ref{Eq:definebasis5}.
\begin{equation}\begin{equation}
\label{Eq:definebasis3}
\ket{^S\Phi_i} = \left\{ \ket{^S\Phi^1_i}, \ket{^S\Phi^2_i}, \dots, \ket{^s\phi^{n_{csf}}_i} \right}
#+NAME: Eq:definebasis3
\begin{equation}
\ket{^S\Phi_i} = \left\{ \ket{^S\Phi^1_i}, \ket{^S\Phi^2_i}, \dots, \ket{^s\Phi^{\Ncsf}_i} \right\}
\end{equation}
\begin{equation}\begin{equation}
\label{eq:definebasis4}
\ket{^s\phi_i} = \left\{ c^1_i, c^1_i, \dots, c^{N_{CSF}}_i \right\}
\end{equation}
Each of the CSFs belonging to the CFG \[\ket{^S\Phi_i}\] have coefficients
associated to them as shown in Eq:~\ref{Eq:definebasis4}. Crucially, the bonded functions
defined in Eq:~\ref{Eq:definebasis5} are not northogonal to each other.
#+NAME: Eq:definebasis4
\begin{equation}
\label{Eq:definebasis4}
\ket{^S\phi_k(i,j)} = (i\bar{i})\dots (j,k) l m
\mathbf{c}_i = \left\{ c^1_i, c^2_i, \dots, c^{\Ncsf}_i \right\}
\end{equation}
Each of the CSFs belonging to the CFG \(\ket{^S\Phi_i}\) have coefficients
associated to them as shown in Eq: [[Eq:definebasis4]]. Crucially, the bonded functions
defined in Eq: [[Eq:definebasis5]] are not northogonal to each other.
#+NAME: Eq:definebasis5
\begin{equation}
\ket{^S\phi_k(i,j)} = (a\bar{a})\dots (b\ c) (d (e
\end{equation}
$i$ is the index of the CFG and $j$ determines the coupling.
The bonded functions are made up of products of slater determinants. There are
three types of determinants, first, the closed shell pairs \[(i\bar{i})\]. Second,
the open-shell singlet pairs \[(i,j)\] which are expanded as \[(i,j) = \frac{\ket{i\bar{j}}-\ket{\bar{i}j}}{\sqrt{2}}\]. Third, the
three types of determinants, first, the closed shell pairs \((a\bar{a})\). Second,
the open-shell singlet pairs \((b\ c)\) which are expanded as
\((b\ c) = \frac{\ket{b\bar{c}}-\ket{\bar{b}c}}{\sqrt{2}}\). Third, the
open-shell SOMOs which are coupled parallel and account for the total spin of the
wavefunction \[(l (m \dots\]. They are shown as open brackets.
wavefunction \((l (m \dots\). They are shown as open brackets.
* Overlap of the wavefunction
** Overlap of the wavefunction
Once the wavefunction has been expanded in terms of the CSFs, the most fundamental
operation is to calculate the overlap between two states. The overlap in the
basis of CSFs is defined as shown in Eq:~\ref{Eq:defineovlp1}.
basis of CSFs is defined as shown in Eq: [[Eq:defineovlp1]].
#+NAME: Eq:defineovlp1
\begin{equation}
\label{Eq:defineovlp1}
\braket{^S\Phi_i|^S\Phi_j} = \sum_{kl} C_i C_j \braket{^S\Psi^k_i|^S\Psi^l_j}
\end{equation}
Where the sum is over the CSFs \[k\] and \[l\] corresponding to the \[i\]
and \[j\] CFGs respectively. The overlap between the CSFs can be expanded in terms
of the BFs using the definition given in Eq:~\ref{Eq:definebasis2} and Eq:~\ref{Eq:definebasis3}
as given in Eq:~\ref{Eq:defineovlp2}.
Where the sum is over the CSFs \(k\) and \(l\) corresponding to the \(i\)
and \(j\) CFGs respectively. The overlap between the CSFs can be expanded in terms
of the BFs using the definition given in Eq: [[Eq:definebasis2]] and
Eq: [[Eq:definebasis3]] as given in Eq: [[Eq:defineovlp2]].
#+NAME: Eq:defineovlp2
\begin{equation}
\label{Eq:defineovlp2}
\braket{^S\Phi^k_i|^S\Phi^l_j} = \sum_m \sum_n \left( O^k_{i,m}\right)^{\dagger} \braket{^S\phi_m(i,k)|^S\phi_n(j,l)} O^l_{j,n}
\end{equation}
Therefore, the overlap between two CSFs can be expanded in terms of the overlap
between the constituent BFs. The overlap matrix \[S_{mn}\] is of dimension \[\left( N^k_{N_{BF}} , N^l_{N_{BF}} \rigth)\].
The equation shown above (Eq:~\ref{Eq:defineovlp2}) can be written in marix-form as
shown below in Eq:~\ref{Eq:defineovlp3}.
between the constituent BFs. The overlap matrix \(S_{mn}\) is of dimension \(\left( N^k_{N_{BF}} , N^l_{N_{BF}} \right)\).
The equation shown above (Eq: [[Eq:defineovlp2]]) can be written in marix-form as
shown below in Eq: [[Eq:defineovlp3]].
#+NAME: Eq:defineovlp3
\begin{equation}
\label{Eq:defineovlp3}
\braket{^S\Phi_i|^S\Phi_j} = \left( C_{i,1} \right)^{\dagger} \mathbf{O}_i\cdot\mathbf{S}_{ij}\cdot\mathbf{O}_j C_{j,1}
\end{equation}
@ -110,16 +119,13 @@
labels. It only depends on the number of Singly Occupied Molecular Orbitals
(SOMOs) therefore it can be pretabulated. Actually, it is possible to
redefine the CSFs in terms of a linear combination of BFs such that
\[S_{ij}\] becomes the identity matrix. In this case, one needs to store the
orthogonalization matrix \[\mathbf{\tilde{O}}_i\] which is given by
\[\mathbf{O}_i\cdot S^{1/2}_i\] for a given CFG \[i\]. Note that the a CFG
\[i\] is by definition of an orthonormal set of MOs automatically orthogonal
to a CFG \[j\] with a different occupation.
\(S_{ij}\) becomes the identity matrix. In this case, one needs to store the
orthogonalization matrix \(\mathbf{\tilde{O}}_i\) which is given by
\(\mathbf{O}_i\cdot S^{1/2}_i\) for a given CFG \(i\). Note that the a CFG
\(i\) is by definition of an orthonormal set of MOs automatically orthogonal
to a CFG \(j\) with a different occupation.
* Definition of matrix-elements
** Definition of matrix-elements
The matrix-element (ME) evaluation follows a similar logic.
# Local variables:
# after-save-hook: org-preview-latex-fragment
# end:

BIN
Theory_CFG_CIPSI.pdf
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Binary file not shown.

6
src/cipsi/cipsi.irp.f
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@ -102,7 +102,7 @@ subroutine run_cipsi
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep, &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
@ -144,13 +144,13 @@ subroutine run_cipsi
SOFT_TOUCH threshold_generators
endif
print *, 'N_det = ', N_det
print *, 'N_sop = ', N_occ_pattern
print *, 'N_cfg = ', N_configuration
print *, 'N_states = ', N_states
print*, 'correlation_ratio = ', correlation_energy_ratio
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy()
endif

2
src/cipsi/energy.irp.f
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@ -22,7 +22,7 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
enddo
else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else if (h0_type == "SOP") then
else if (h0_type == "CFG") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else
print *, h0_type, ' not implemented'

6
src/cipsi/pert_rdm_providers.irp.f
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@ -71,9 +71,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
E_shift = 0.d0
if (h0_type == 'SOP') then
j = det_to_occ_pattern(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
if (h0_type == 'CFG') then
j = det_to_configuration(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num

4
src/cipsi/pt2_stoch_routines.irp.f
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@ -134,8 +134,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii selection_weight pseudo_sym
if (h0_type == 'SOP') then
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
if (h0_type == 'CFG') then
PROVIDE psi_configuration_hii det_to_configuration
endif
if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then

10
src/cipsi/selection.irp.f
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@ -700,9 +700,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
E_shift = 0.d0
if (h0_type == 'SOP') then
j = det_to_occ_pattern(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
if (h0_type == 'CFG') then
j = det_to_configuration(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num
@ -766,8 +766,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
w = 0d0
! integer(bit_kind) :: occ(N_int,2), n
! call occ_pattern_of_det(det,occ,N_int)
! call occ_pattern_to_dets_size(occ,n,elec_alpha_num,N_int)
! call configuration_of_det(det,occ,N_int)
! call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
e_pert = 0.d0
coef = 0.d0

10
src/cipsi/selection_buffer.irp.f
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@ -175,7 +175,7 @@ subroutine make_selection_buffer_s2(b)
! Sort
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: occ_pattern_search_key
integer*8, external :: configuration_search_key
integer(bit_kind), allocatable :: tmp_array(:,:,:)
logical, allocatable :: duplicate(:)
@ -193,7 +193,7 @@ subroutine make_selection_buffer_s2(b)
o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i))
enddo
iorder(i) = i
bit_tmp(i) = occ_pattern_search_key(o(1,1,i),N_int)
bit_tmp(i) = configuration_search_key(o(1,1,i),N_int)
enddo
deallocate(b%det)
@ -279,7 +279,7 @@ subroutine make_selection_buffer_s2(b)
! Create determinants
n_d = 0
do i=1,n_p
call occ_pattern_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
n_d = n_d + sze
if (n_d > b%cur) then
! if (n_d - b%cur > b%cur - n_d + sze) then
@ -295,8 +295,8 @@ subroutine make_selection_buffer_s2(b)
k=1
do i=1,n_p
n=n_d
call occ_pattern_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
call occ_pattern_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int)
call configuration_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
call configuration_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int)
do j=k,k+n-1
b%val(j) = val(i)
enddo

4
src/cipsi/slave_cipsi.irp.f
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@ -296,8 +296,8 @@ subroutine run_slave_main
print *, 'Number of threads', nproc_target
endif
if (h0_type == 'SOP') then
PROVIDE det_to_occ_pattern
if (h0_type == 'CFG') then
PROVIDE det_to_configuration
endif
PROVIDE global_selection_buffer

4
src/cipsi/stochastic_cipsi.irp.f
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@ -92,7 +92,7 @@ subroutine run_stochastic_cipsi
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep, &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
@ -131,7 +131,7 @@ subroutine run_stochastic_cipsi
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
call print_summary(psi_energy_with_nucl_rep, &
pt2_data , pt2_data_err, N_det, N_occ_pattern, N_states, psi_s2)
pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
call print_extrapolated_energy()
endif

156
src/determinants/occ_pattern.irp.f → src/determinants/configurations.irp.f
View File

@ -1,9 +1,9 @@
use bitmasks
subroutine occ_pattern_of_det(d,o,Nint)
subroutine configuration_of_det(d,o,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Transforms a determinant to an occupation pattern
! Transforms a determinant to a configuration
!
! occ(:,1) : Single occupations
!
@ -23,11 +23,11 @@ subroutine occ_pattern_of_det(d,o,Nint)
end
subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
subroutine configuration_to_dets_size(o,sze,n_alpha,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Number of possible determinants for a given occ_pattern
! Number of possible determinants for a given configuration
END_DOC
integer ,intent(in) :: Nint, n_alpha
integer(bit_kind),intent(in) :: o(Nint,2)
@ -49,15 +49,15 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
end
subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
subroutine configuration_to_dets(o,d,sze,n_alpha,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Generate all possible determinants for a given occ_pattern
! Generate all possible determinants for a given configuration
!
! Input :
! o : occupation pattern : (doubly occupied, singly occupied)
! sze : Number of produced determinants, computed by `occ_pattern_to_dets_size`
! o : configuration : (doubly occupied, singly occupied)
! sze : Number of produced determinants, computed by `configuration_to_dets_size`
! n_alpha : Number of $\alpha$ electrons
! Nint : N_int
!
@ -184,32 +184,32 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
end
BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_occ_pattern ]
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ integer, N_configuration ]
implicit none
BEGIN_DOC
! Array of the occ_patterns present in the wave function.
! Array of the configurations present in the wave function.
!
! psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
! psi_configuration(:,1,j) = j-th configuration of the wave function : represents all the single occupations
!
! psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
! psi_configuration(:,2,j) = j-th configuration of the wave function : represents all the double occupations
!
! The occ patterns are sorted by :c:func:`occ_pattern_search_key`
! The occ patterns are sorted by :c:func:`configuration_search_key`
END_DOC
integer :: i,j,k
! create
do i = 1, N_det
do k = 1, N_int
psi_occ_pattern(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
psi_occ_pattern(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
psi_configuration(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
psi_configuration(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
enddo
! Sort
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: occ_pattern_search_key
integer*8, external :: configuration_search_key
integer(bit_kind), allocatable :: tmp_array(:,:,:)
logical,allocatable :: duplicate(:)
logical :: dup
@ -219,7 +219,7 @@ end
do i=1,N_det
iorder(i) = i
bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det)
@ -230,8 +230,8 @@ end
!$OMP DO
do i=1,N_det
do k=1,N_int
tmp_array(k,1,i) = psi_occ_pattern(k,1,iorder(i))
tmp_array(k,2,i) = psi_occ_pattern(k,2,iorder(i))
tmp_array(k,1,i) = psi_configuration(k,1,iorder(i))
tmp_array(k,2,i) = psi_configuration(k,2,iorder(i))
enddo
duplicate(i) = .False.
enddo
@ -273,36 +273,36 @@ end
!$OMP END PARALLEL
! Copy filtered result
N_occ_pattern=0
N_configuration=0
do i=1,N_det
if (duplicate(i)) then
cycle
endif
N_occ_pattern += 1
N_configuration += 1
do k=1,N_int
psi_occ_pattern(k,1,N_occ_pattern) = tmp_array(k,1,i)
psi_occ_pattern(k,2,N_occ_pattern) = tmp_array(k,2,i)
psi_configuration(k,1,N_configuration) = tmp_array(k,1,i)
psi_configuration(k,2,N_configuration) = tmp_array(k,2,i)
enddo
enddo
!- Check
! print *, 'Checking for duplicates in occ pattern'
! do i=1,N_occ_pattern
! do j=i+1,N_occ_pattern
! do i=1,N_configuration
! do j=i+1,N_configuration
! duplicate(1) = .True.
! do k=1,N_int
! if (psi_occ_pattern(k,1,i) /= psi_occ_pattern(k,1,j)) then
! if (psi_configuration(k,1,i) /= psi_configuration(k,1,j)) then
! duplicate(1) = .False.
! exit
! endif
! if (psi_occ_pattern(k,2,i) /= psi_occ_pattern(k,2,j)) then
! if (psi_configuration(k,2,i) /= psi_configuration(k,2,j)) then
! duplicate(1) = .False.
! exit
! endif
! enddo
! if (duplicate(1)) then
! call debug_det(psi_occ_pattern(1,1,i),N_int)
! call debug_det(psi_occ_pattern(1,1,j),N_int)
! call debug_det(psi_configuration(1,1,i),N_int)
! call debug_det(psi_configuration(1,1,j),N_int)
! stop 'DUPLICATE'
! endif
! enddo
@ -313,21 +313,21 @@ end
END_PROVIDER
BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
implicit none
BEGIN_DOC
! Returns the index of the occupation pattern for each determinant
! Returns the index of the configuration for each determinant
END_DOC
integer :: i,j,k,r,l
integer*8 :: key
integer(bit_kind) :: occ(N_int,2)
logical :: found
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: occ_pattern_search_key
integer*8, external :: configuration_search_key
allocate(bit_tmp(N_occ_pattern))
do i=1,N_occ_pattern
bit_tmp(i) = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
allocate(bit_tmp(N_configuration))
do i=1,N_configuration
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
enddo
!$OMP PARALLEL DO DEFAULT(SHARED) &
@ -338,11 +338,11 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
key = occ_pattern_search_key(occ,N_int)
key = configuration_search_key(occ,N_int)
! TODO: Binary search
l = 1
r = N_occ_pattern
r = N_configuration
! do while(r-l > 32)
! j = shiftr(r+l,1)
! if (bit_tmp(j) < key) then
@ -354,14 +354,14 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
do j=l,r
found = .True.
do k=1,N_int
if ( (occ(k,1) /= psi_occ_pattern(k,1,j)) &
.or. (occ(k,2) /= psi_occ_pattern(k,2,j)) ) then
if ( (occ(k,1) /= psi_configuration(k,1,j)) &
.or. (occ(k,2) /= psi_configuration(k,2,j)) ) then
found = .False.
exit
endif
enddo
if (found) then
det_to_occ_pattern(i) = j
det_to_configuration(i) = j
exit
endif
enddo
@ -376,78 +376,78 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_occ_pattern_Hii, (N_occ_pattern) ]
BEGIN_PROVIDER [ double precision, psi_configuration_Hii, (N_configuration) ]
implicit none
BEGIN_DOC
! $\langle I|H|I \rangle$ where $|I\rangle$ is an occupation pattern.
! $\langle I|H|I \rangle$ where $|I\rangle$ is a configuration.
! This is the minimum $H_{ii}$, where the $|i\rangle$ are the
! determinants of $|I\rangle$.
END_DOC
integer :: j, i
psi_occ_pattern_Hii(:) = huge(1.d0)
psi_configuration_Hii(:) = huge(1.d0)
do i=1,N_det
j = det_to_occ_pattern(i)
psi_occ_pattern_Hii(j) = min(psi_occ_pattern_Hii(j), psi_det_Hii(i))
j = det_to_configuration(i)
psi_configuration_Hii(j) = min(psi_configuration_Hii(j), psi_det_Hii(i))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states) ]
BEGIN_PROVIDER [ double precision, weight_configuration, (N_configuration,N_states) ]
implicit none
BEGIN_DOC
! Weight of the occupation patterns in the wave function
! Weight of the configurations in the wave function
END_DOC
integer :: i,j,k
weight_occ_pattern = 0.d0
weight_configuration = 0.d0
do i=1,N_det
j = det_to_occ_pattern(i)
j = det_to_configuration(i)
do k=1,N_states
weight_occ_pattern(j,k) += psi_coef(i,k) * psi_coef(i,k)
weight_configuration(j,k) += psi_coef(i,k) * psi_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
BEGIN_PROVIDER [ double precision, weight_configuration_average, (N_configuration) ]
implicit none
BEGIN_DOC
! State-average weight of the occupation patterns in the wave function
! State-average weight of the configurations in the wave function
END_DOC
integer :: i,j,k
weight_occ_pattern_average(:) = 0.d0
weight_configuration_average(:) = 0.d0
do i=1,N_det
j = det_to_occ_pattern(i)
j = det_to_configuration(i)
do k=1,N_states
weight_occ_pattern_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
weight_configuration_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration_sorted, (N_int,2,N_configuration) ]
&BEGIN_PROVIDER [ double precision, weight_configuration_average_sorted, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order, (N_configuration) ]
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order_reverse, (N_configuration) ]
implicit none
BEGIN_DOC
! Occupation patterns sorted by weight
! Configurations sorted by weight
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_occ_pattern) )
do i=1,N_occ_pattern
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average(i)
allocate ( iorder(N_configuration) )
do i=1,N_configuration
weight_configuration_average_sorted(i) = -weight_configuration_average(i)
iorder(i) = i
enddo
call dsort(weight_occ_pattern_average_sorted,iorder,N_occ_pattern)
do i=1,N_occ_pattern
call dsort(weight_configuration_average_sorted,iorder,N_configuration)
do i=1,N_configuration
do j=1,N_int
psi_occ_pattern_sorted(j,1,i) = psi_occ_pattern(j,1,iorder(i))
psi_occ_pattern_sorted(j,2,i) = psi_occ_pattern(j,2,iorder(i))
psi_configuration_sorted(j,1,i) = psi_configuration(j,1,iorder(i))
psi_configuration_sorted(j,2,i) = psi_configuration(j,2,iorder(i))
enddo
psi_occ_pattern_sorted_order(iorder(i)) = i
psi_occ_pattern_sorted_order_reverse(i) = iorder(i)
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average_sorted(i)
psi_configuration_sorted_order(iorder(i)) = i
psi_configuration_sorted_order_reverse(i) = iorder(i)
weight_configuration_average_sorted(i) = -weight_configuration_average_sorted(i)
enddo
deallocate(iorder)
@ -466,27 +466,27 @@ subroutine make_s2_eigenfunction
logical :: update
update=.False.
call write_int(6,N_occ_pattern,'Number of occupation patterns')
call write_int(6,N_configuration,'Number of configurations')
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(N_occ_pattern, psi_occ_pattern, elec_alpha_num,N_int,update) &
!$OMP SHARED(N_configuration, psi_configuration, elec_alpha_num,N_int,update) &
!$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
N_det_new = 0
call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int)
call configuration_to_dets_size(psi_configuration(1,1,1),s,elec_alpha_num,N_int)
allocate (d(N_int,2,s+64), det_buffer(N_int,2,bufsze) )
smax = s
ithread=0
!$ ithread = omp_get_thread_num()
!$OMP DO SCHEDULE (dynamic,1000)
do i=1,N_occ_pattern
call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int)
do i=1,N_configuration
call configuration_to_dets_size(psi_configuration(1,1,i),s,elec_alpha_num,N_int)
s += 1
if (s > smax) then
deallocate(d)
allocate ( d(N_int,2,s+64) )
smax = s
endif
call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)
call configuration_to_dets(psi_configuration(1,1,i),d,s,elec_alpha_num,N_int)
do j=1,s
if ( is_in_wavefunction(d(1,1,j), N_int) ) then
cycle
@ -511,7 +511,7 @@ subroutine make_s2_eigenfunction
if (update) then
call copy_H_apply_buffer_to_wf
TOUCH N_det psi_coef psi_det psi_occ_pattern N_occ_pattern
TOUCH N_det psi_coef psi_det psi_configuration N_configuration
endif
call write_time(6)

4
src/determinants/connected_to_ref.irp.f
View File

@ -12,7 +12,7 @@ integer*8 function det_search_key(det,Nint)
end
integer*8 function occ_pattern_search_key(det,Nint)
integer*8 function configuration_search_key(det,Nint)
use bitmasks
implicit none
BEGIN_DOC
@ -22,7 +22,7 @@ integer*8 function occ_pattern_search_key(det,Nint)
integer(bit_kind), intent(in) :: det(Nint,2)
integer :: i
i = shiftr(elec_alpha_num, bit_kind_shift)+1
occ_pattern_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8)
configuration_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8)
end

8
src/determinants/prune_wf.irp.f
View File

@ -10,16 +10,16 @@ BEGIN_PROVIDER [ logical, pruned, (N_det) ]
return
endif
integer :: i,j,k,ndet_new,nsop_max
integer :: i,j,k,ndet_new,ncfg_max
double precision :: thr
if (s2_eig) then
nsop_max = max(1,int ( dble(N_occ_pattern) * (1.d0 - pruning) + 0.5d0 ))
ncfg_max = max(1,int ( dble(N_configuration) * (1.d0 - pruning) + 0.5d0 ))
do i=1,N_det
k = det_to_occ_pattern(i)
pruned(i) = psi_occ_pattern_sorted_order_reverse(k) > nsop_max
k = det_to_configuration(i)
pruned(i) = psi_configuration_sorted_order_reverse(k) > ncfg_max
enddo
else

2
src/fci/pt2.irp.f
View File

@ -54,7 +54,7 @@ subroutine run
endif
call print_summary(psi_energy_with_nucl_rep(1:N_states), &
pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
call save_energy(E_CI_before, pt2_data % pt2)
call pt2_dealloc(pt2_data)

6
src/iterations/print_summary.irp.f
View File

@ -1,11 +1,11 @@
subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_occ_pattern_,n_st,s2_)
subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
use selection_types
implicit none
BEGIN_DOC
! Print the extrapolated energy in the output
END_DOC
integer, intent(in) :: n_det_, n_occ_pattern_, n_st
integer, intent(in) :: n_det_, n_configuration_, n_st
double precision, intent(in) :: e_(n_st), s2_(n_st)
type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
integer :: i, k
@ -57,7 +57,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_occ_pattern_,n_st,s2_
print *, 'N_det = ', N_det_
print *, 'N_states = ', n_st
if (s2_eig) then
print *, 'N_sop = ', N_occ_pattern_
print *, 'N_cfg = ', N_configuration_
endif
print *, ''

2
src/perturbation/EZFIO.cfg
View File

@ -36,6 +36,6 @@ default: 1.00
[h0_type]
type: character*(32)
doc: Type of denominator in PT2. [EN | SOP | HF]
doc: Type of denominator in PT2. [EN | CFG | HF]
interface: ezfio,provider,ocaml
default: EN