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Code Issues Releases Wiki Activity

Changed psi_svd into psi_bilinear

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This commit is contained in:
Anthony Scemama 2015-07-30 16:05:28 +02:00
parent e23dba89ba
commit 24faf493f3
5 changed files with 74 additions and 179 deletions
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2
plugins/MRCC_Utils_new/README.rst
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@ -23,7 +23,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script. .. 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#L138>`_ `apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L132>`_
Undocumented Undocumented

35
plugins/Psiref_Utils/README.rst
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@ -13,11 +13,11 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script. .. by the `update_README.py` script.
`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L136>`_ `get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L140>`_
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_ `h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L74>`_
Undocumented Undocumented
@ -32,16 +32,25 @@ Documentation
Set of determinants which are not part of the reference, defined from the application Set of determinants which are not part of the reference, defined from the application
of the reference bitmask on the determinants. of the reference bitmask on the determinants.
idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref gives the indice of the determinant in psi_det.
idx_non_ref_rev gives the reverse.
`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L122>`_ `idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
True if the determinant ``det`` is in the wave function
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
Set of determinants which are not part of the reference, defined from the application Set of determinants which are not part of the reference, defined from the application
of the reference bitmask on the determinants. of the reference bitmask on the determinants.
idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref gives the indice of the determinant in psi_det.
idx_non_ref_rev gives the reverse.
`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L126>`_
True if the determinant ``det`` is in the wave function
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
Set of determinants which are not part of the reference, defined from the application
of the reference bitmask on the determinants.
idx_non_ref gives the indice of the determinant in psi_det.
idx_non_ref_rev gives the reverse.
`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_ `particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
@ -51,7 +60,7 @@ Documentation
been done going from psi_ref to psi_non_ref been done going from psi_ref to psi_non_ref
`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L82>`_ `psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L86>`_
Undocumented Undocumented
@ -59,20 +68,22 @@ Documentation
Set of determinants which are not part of the reference, defined from the application Set of determinants which are not part of the reference, defined from the application
of the reference bitmask on the determinants. of the reference bitmask on the determinants.
idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref gives the indice of the determinant in psi_det.
idx_non_ref_rev gives the reverse.
`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_ `psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
Set of determinants which are not part of the reference, defined from the application Set of determinants which are not part of the reference, defined from the application
of the reference bitmask on the determinants. of the reference bitmask on the determinants.
idx_non_ref gives the indice of the determinant in psi_det. idx_non_ref gives the indice of the determinant in psi_det.
idx_non_ref_rev gives the reverse.
`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L58>`_ `psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
Reference determinants sorted to accelerate the search of a random determinant in the wave Reference determinants sorted to accelerate the search of a random determinant in the wave
function. function.
`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L57>`_ `psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
Reference determinants sorted to accelerate the search of a random determinant in the wave Reference determinants sorted to accelerate the search of a random determinant in the wave
function. function.
@ -82,11 +93,11 @@ Documentation
function. function.
`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L101>`_ `psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L105>`_
Undocumented Undocumented
`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L83>`_ `psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L87>`_
Undocumented Undocumented

59
src/Determinants/README.rst
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@ -141,8 +141,9 @@ Documentation
After calling this subroutine, N_det, psi_det and psi_coef need to be touched After calling this subroutine, N_det, psi_det and psi_coef need to be touched
`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L415>`_ `create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L417>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants Generate a wave function containing all possible products
of alpha and beta determinants
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_ `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
@ -233,10 +234,6 @@ Documentation
Return an integer*8 corresponding to a determinant index for searching Return an integer*8 corresponding to a determinant index for searching
`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/det_svd.irp.f#L1>`_
Computes the SVD of the Alpha x Beta determinant coefficient matrix
`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_ `det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
Transform a determinant to an occupation pattern Transform a determinant to an occupation pattern
@ -347,7 +344,7 @@ Documentation
Determinants are taken from the psi_det_sorted_ab array Determinants are taken from the psi_det_sorted_ab array
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L469>`_ `generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
Create a wave function from all possible alpha x beta determinants Create a wave function from all possible alpha x beta determinants
@ -633,6 +630,26 @@ Documentation
Wave function sorted by determinants contribution to the norm (state-averaged) Wave function sorted by determinants contribution to the norm (state-averaged)
`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
Coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
D_a^t C D_b
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_ `psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
CAS wave function, defined from the application of the CAS bitmask on the CAS wave function, defined from the application of the CAS bitmask on the
determinants. idx_cas gives the indice of the CAS determinant in psi_det. determinants. idx_cas gives the indice of the CAS determinant in psi_det.
@ -774,34 +791,6 @@ Documentation
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L509>`_
SVD wave function
`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L510>`_
SVD wave function
`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
SVD wave function
`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L399>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
Matrix of wf coefficients. Outer product of alpha and beta determinants
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_ `put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
Undocumented Undocumented

61
src/Determinants/det_svd.irp.f
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@ -1,61 +0,0 @@
program det_svd
implicit none
BEGIN_DOC
! Computes the SVD of the Alpha x Beta determinant coefficient matrix
END_DOC
integer :: i,j,k
read_wf = .True.
TOUCH read_wf
print *, 'SVD matrix before filling'
print *, '========================='
print *, ''
print *, 'N_det = ', N_det
print *, 'N_det_alpha = ', N_det_alpha_unique
print *, 'N_det_beta = ', N_det_beta_unique
print *, ''
! do i=1,N_det_alpha_unique
! do j=1,N_det_beta_unique
! print *, i,j,psi_svd_matrix(i,j,:)
! enddo
! enddo
print *, ''
print *, 'Energy = ', ci_energy
print *, ''
print *, psi_svd_coefs(1:20,1)
call generate_all_alpha_beta_det_products
print *, ''
print *, 'Energy = ', ci_energy
print *, ''
print *, 'SVD matrix after filling'
print *, '========================'
print *, ''
print *, 'N_det = ', N_det
print *, 'N_det_alpha = ', N_det_alpha_unique
print *, 'N_det_beta = ', N_det_beta_unique
print *, ''
print *, ''
call diagonalize_ci
print *, 'Energy = ', ci_energy
do i=1,N_det_alpha_unique
do j=1,N_det_beta_unique
do k=1,N_states
if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
psi_svd_matrix(i,j,k) = 0.d0
endif
enddo
enddo
enddo
print *, ''
print *, psi_svd_coefs(1:20,1)
call save_wavefunction
end

96
src/Determinants/spindeterminants.irp.f
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@ -344,9 +344,9 @@ subroutine write_spindeterminants
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique) call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
deallocate(tmpdet) deallocate(tmpdet)
call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values) call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows) call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns) call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
end end
@ -357,13 +357,14 @@ end
! ! ! !
!==============================================================================! !==============================================================================!
BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ] BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ] &BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows, (N_det) ]
&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ] &BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants ! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
END_DOC END_DOC
integer :: i,j,k, l integer :: i,j,k, l
integer(bit_kind) :: tmp_det(N_int,2) integer(bit_kind) :: tmp_det(N_int,2)
@ -382,41 +383,43 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int) j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
do l=1,N_states do l=1,N_states
psi_svd_matrix_values(k,l) = psi_coef(k,l) psi_bilinear_matrix_values(k,l) = psi_coef(k,l)
enddo enddo
psi_svd_matrix_rows(k) = i psi_bilinear_matrix_rows(k) = i
psi_svd_matrix_columns(k) = j psi_bilinear_matrix_columns(k) = j
to_sort(k) = N_det_alpha_unique * (j-1) + i to_sort(k) = N_det_alpha_unique * (j-1) + i
iorder(k) = k iorder(k) = k
enddo enddo
call isort(to_sort, iorder, N_det) call isort(to_sort, iorder, N_det)
call iset_order(psi_svd_matrix_rows,iorder,N_det) call iset_order(psi_bilinear_matrix_rows,iorder,N_det)
call iset_order(psi_svd_matrix_columns,iorder,N_det) call iset_order(psi_bilinear_matrix_columns,iorder,N_det)
call dset_order(psi_svd_matrix_values,iorder,N_det) call dset_order(psi_bilinear_matrix_values,iorder,N_det)
deallocate(iorder,to_sort) deallocate(iorder,to_sort)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ] BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants ! Coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
END_DOC END_DOC
integer :: i,j,k,istate integer :: i,j,k,istate
psi_svd_matrix = 0.d0 psi_bilinear_matrix = 0.d0
do k=1,N_det do k=1,N_det
i = psi_svd_matrix_rows(k) i = psi_bilinear_matrix_rows(k)
j = psi_svd_matrix_columns(k) j = psi_bilinear_matrix_columns(k)
do istate=1,N_states do istate=1,N_states
psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate) psi_bilinear_matrix(i,j,istate) = psi_bilinear_matrix_values(k,istate)
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
subroutine create_wf_of_psi_svd_matrix subroutine create_wf_of_psi_bilinear_matrix
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Matrix of wf coefficients. Outer product of alpha and beta determinants ! Generate a wave function containing all possible products
! of alpha and beta determinants
END_DOC END_DOC
integer :: i,j,k integer :: i,j,k
integer(bit_kind) :: tmp_det(N_int,2) integer(bit_kind) :: tmp_det(N_int,2)
@ -437,8 +440,8 @@ subroutine create_wf_of_psi_svd_matrix
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int) idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
if (idx > 0) then if (idx > 0) then
do k=1,N_states do k=1,N_states
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k) psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
norm(k) += psi_svd_matrix(i,j,k) norm(k) += psi_bilinear_matrix(i,j,k)
enddo enddo
endif endif
enddo enddo
@ -506,51 +509,4 @@ subroutine generate_all_alpha_beta_det_products
SOFT_TOUCH psi_det psi_coef N_det SOFT_TOUCH psi_det psi_coef N_det
end end
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
implicit none
BEGIN_DOC
! SVD wave function
END_DOC
integer :: lwork, info, istate
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
do istate = 1,N_states
copy(:,:) = psi_svd_matrix(:,:,istate)
lwork=-1
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
lwork = work(1)
deallocate(work)
allocate(work(lwork))
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
copy, size(copy,1), &
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
size(psi_svd_alpha,1), &
tmp, size(psi_svd_beta,2), &
work, lwork, info)
deallocate(work)
if (info /= 0) then
print *, irp_here//': error in det SVD'
stop 1
endif
integer :: i,j
do j=1,N_det_beta_unique
do i=1,N_det_beta_unique
psi_svd_beta(i,j,istate) = tmp(j,i)
enddo
enddo
deallocate(tmp,copy)
enddo
END_PROVIDER