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Accelerated Davidson with connection map

This commit is contained in:
Anthony Scemama 2014-05-30 17:12:10 +02:00
parent ab799d5acb
commit 7cefd341bb
8 changed files with 259 additions and 19 deletions

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@ -5,6 +5,9 @@ program cisd
print *, 'HF = ', HF_energy print *, 'HF = ', HF_energy
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
call H_apply_cisd call H_apply_cisd
! do i=1,N_det
! print '(100(X,O32))', det_connections(:,i)
! enddo
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
do i = 1,N_states do i = 1,N_states
print *, 'energy = ',CI_energy(i) print *, 'energy = ',CI_energy(i)

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@ -51,9 +51,10 @@ Documentation
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_ `copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_
Undocumented Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
after calling this function.
`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L197>`_ `fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L199>`_
Fill the H_apply buffer with determiants for CISD Fill the H_apply buffer with determiants for CISD
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_ `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
@ -69,18 +70,18 @@ Documentation
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_ `connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
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#L196>`_ `det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L188>`_
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#L229>`_ `key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L222>`_
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#L375>`_ `davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
True if the Davidson algorithm is converged True if the Davidson algorithm is converged
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L365>`_ `davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
Can be : [ energy | residual | both ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_ `davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
Davidson diagonalization. Davidson diagonalization.
@ -126,24 +127,41 @@ Documentation
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_ `davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
Max number of Davidson sizes Max number of Davidson sizes
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L366>`_ `davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
Can be : [ energy | residual | both ] Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L11>`_ `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>`_
Number of determinants in the reference wave function
`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_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L28>`_ `psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
The wave function. Initialized with Hartree-Fock Contribution of determinants to the state-averaged density
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L27>`_ `psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L105>`_
The wave function. Initialized with Hartree-Fock Wave function sorted by determinants (state-averaged)
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L19>`_ `psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
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_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L46>`_
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>`_
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>`_
Wave function sorted by determinants (state-averaged)
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_ `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
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
@ -162,6 +180,22 @@ Documentation
single_exc_bitmask(:,2,i) is the bitmask for particles single_exc_bitmask(:,2,i) is the bitmask for particles
for a given couple of hole/particle excitations i. for a given couple of hole/particle excitations i.
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
Eigenvectors/values of the CI matrix
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_
Eigenvectors/values of the CI matrix
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
N_states lowest eigenvalues of the CI matrix
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
Diagonalization algorithm (Davidson or Lapack)
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_
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
@ -173,7 +207,9 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L94>`_ `filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L95>`_
Filters out the determinants that are not connected by H
.br
returns the array idx which contains the index of the returns the array idx which contains the index of the
.br .br
determinants in the array key1 that interact determinants in the array key1 that interact
@ -182,7 +218,16 @@ Documentation
.br .br
idx(0) is the number of determinants that interact with key1 idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L193>`_ `filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L211>`_
returns the array idx which contains the index of the
.br
determinants in the array key1 that interact
.br
via the H operator with key2.
.br
idx(0) is the number of determinants that interact with key1
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L310>`_
standard filter_connected_i_H_psi but returns in addition standard filter_connected_i_H_psi but returns in addition
.br .br
the array of the index of the non connected determinants to key1 the array of the index of the non connected determinants to key1

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@ -0,0 +1,41 @@
use bitmasks
BEGIN_PROVIDER [ integer, N_con_int ]
implicit none
BEGIN_DOC
! Number of integers to represent the connections between determinants
END_DOC
N_con_int = 1 + ishft(N_det-1,-13)
END_PROVIDER
BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
implicit none
BEGIN_DOC
!
END_DOC
integer :: i,j
integer :: degree
integer :: j_int, j_k, j_l
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections) &
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree)
!$OMP DO SCHEDULE(guided)
do i=1,N_det
do j_int=1,N_con_int
det_connections(j_int,i) = 0_8
j_k = ishft(j_int-1,13)
do j_l = j_k,min(j_k+8191,N_det), 128
do j = j_l+1,min(j_l+128,i)
call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
if (degree < 3) then
det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-7)) )
exit
endif
enddo
enddo
enddo
enddo
!$OMP ENDDO
!$OMP ENDPARALLEL
END_PROVIDER

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@ -114,6 +114,8 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
double precision :: to_print(2,N_st) double precision :: to_print(2,N_st)
double precision :: cpu, wall double precision :: cpu, wall
PROVIDE N_con_int det_connections
call write_time(iunit) call write_time(iunit)
call wall_time(wall) call wall_time(wall)
call cpu_time(cpu) call cpu_time(cpu)

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@ -91,6 +91,123 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
idx(0) = l-1 idx(0) = l-1
end end
subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Filters out the determinants that are not connected by H
!
! returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that interact with key1
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
integer :: j_int, j_start
integer*8 :: itmp
PROVIDE N_con_int det_connections
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
if (Nint==1) then
i = idx(0)
do j_int=1,N_con_int
itmp = det_connections(j_int,i)
do while (itmp /= 0_8)
j_start = ishft(j_int-1,13) + ishft(trailz(itmp),7)
do j = j_start+1, min(j_start+128,i-1)
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
popcnt(xor( key1(1,2,j), key2(1,2)))
if (degree_x2 < 5) then
idx(l) = j
l = l+1
endif
enddo
itmp = iand(itmp-1_8,itmp)
enddo
enddo
! l=1
! !DIR$ LOOP COUNT (1000)
! do i=1,sze
! degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
! popcnt(xor( key1(2,1,i), key2(2,1)))
! if (degree_x2 < 5) then
! if (idx(l) /= i) then
! print *, l, idx(l), i
! endif
! idx(l) = i
! l = l+1
! endif
! enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
idx(l) = i
l = l+1
endif
enddo
endif
idx(0) = l-1
end
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx) subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks use bitmasks
BEGIN_DOC BEGIN_DOC

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@ -864,7 +864,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
Vt = 0.d0 Vt = 0.d0
!$OMP DO SCHEDULE(guided) !$OMP DO SCHEDULE(guided)
do i=1,n do i=1,n
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx) idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0) do jj=1,idx(0)
j = idx(jj) j = idx(jj)
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij) call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)

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@ -1 +1 @@
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2 Generators_full Full_CI AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2 Generators_full Full_CI TestFock

31
src/TestFock/README.rst Normal file
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@ -0,0 +1,31 @@
===============
TestFock Module
===============
* This is a test
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_