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https://github.com/QuantumPackage/qp2.git
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
This commit is contained in:
commit
3c27c6b9c5
@ -51,6 +51,7 @@
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|||||||
- Added ~print_energy~
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- Added ~print_energy~
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||||||
- Added ~print_hamiltonian~
|
- Added ~print_hamiltonian~
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||||||
- Added input for two body RDM
|
- Added input for two body RDM
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||||||
|
- Added keyword ~save_wf_after_selection~
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||||||
|
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||||||
*** Code
|
*** Code
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||||||
|
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||||||
@ -81,3 +82,4 @@
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|||||||
|
|
||||||
|
|
||||||
|
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||||||
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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|||||||
#
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#
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||||||
[OPT]
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[OPT]
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||||||
FC : -traceback
|
FC : -traceback
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||||||
FCFLAGS : -mavx -O2 -ip -ftz -g
|
FCFLAGS : -xAVX -O2 -ip -ftz -g
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||||||
|
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# Profiling flags
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# Profiling flags
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||||||
#################
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#################
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@ -128,6 +128,12 @@ and the atomic basis set:
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ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils
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ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils
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ao_two_e_ints determinants ezfio nuclei work
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ao_two_e_ints determinants ezfio nuclei work
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If you need to run using an already existing EZFIO database, use
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.. code:: bash
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qp set_file hcn
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|
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Run a Hartree-Fock calculation
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Run a Hartree-Fock calculation
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------------------------------
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------------------------------
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@ -125,6 +125,41 @@ subroutine bitstring_to_str( output, string, Nint )
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output(ibuf:ibuf) = '|'
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output(ibuf:ibuf) = '|'
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end
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end
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|
subroutine configuration_to_str( output, string, Nint )
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|
use bitmasks
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|
implicit none
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|
BEGIN_DOC
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! Transform the bit string of a configuration to a string for printing
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END_DOC
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character*(*), intent(out) :: output
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint,2)
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|
integer :: i, j, ibuf
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integer(bit_kind) :: itemp
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ibuf = 1
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output = ''
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output(ibuf:ibuf) = '|'
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ibuf = ibuf+1
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|
do i=1,Nint
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|
itemp = 1_bit_kind
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|
do j=1,bit_kind_size
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|
if (iand(itemp,string(i,2)) == itemp) then
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|
output(ibuf:ibuf) = '2'
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|
else if (iand(itemp,string(i,1)) == itemp) then
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output(ibuf:ibuf) = '1'
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else
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output(ibuf:ibuf) = '0'
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|
endif
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|
ibuf = ibuf+1
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|
itemp = shiftl(itemp,1)
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|
enddo
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|
enddo
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|
output(ibuf:ibuf) = '|'
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end
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subroutine bitstring_to_hexa( output, string, Nint )
|
subroutine bitstring_to_hexa( output, string, Nint )
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use bitmasks
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use bitmasks
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@ -166,6 +201,25 @@ subroutine debug_det(string,Nint)
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end
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end
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subroutine debug_cfg(string,Nint)
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|
use bitmasks
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|
implicit none
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|
BEGIN_DOC
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|
! Subroutine to print the content of a determinant in '+-' notation and
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|
! hexadecimal representation.
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|
END_DOC
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integer, intent(in) :: Nint
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|
integer(bit_kind), intent(in) :: string(Nint,2)
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|
character*(2048) :: output(2)
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|
call bitstring_to_hexa( output(1), string(1,1), Nint )
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|
call bitstring_to_hexa( output(2), string(1,2), Nint )
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|
print *, trim(output(1)) , '|', trim(output(2))
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|
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|
call configuration_to_str( output(1), string, Nint )
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print *, trim(output(1))
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|
end
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subroutine print_det(string,Nint)
|
subroutine print_det(string,Nint)
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use bitmasks
|
use bitmasks
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implicit none
|
implicit none
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|
@ -4,6 +4,12 @@ doc: If true, computes the one- and two-body rdms with perturbation theory
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interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
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default: False
|
default: False
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|
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|
[save_wf_after_selection]
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|
type: logical
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|
doc: If true, saves the wave function after the selection, before the diagonalization
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|
interface: ezfio,provider,ocaml
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|
default: False
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|
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[seniority_max]
|
[seniority_max]
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type: integer
|
type: integer
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doc: Maximum number of allowed open shells. Using -1 selects all determinants
|
doc: Maximum number of allowed open shells. Using -1 selects all determinants
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|
@ -114,7 +114,10 @@ subroutine run_cipsi
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|
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! Add selected determinants
|
! Add selected determinants
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call copy_H_apply_buffer_to_wf()
|
call copy_H_apply_buffer_to_wf()
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! call save_wavefunction
|
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|
if (save_wf_after_selection) then
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|
call save_wavefunction
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|
endif
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PROVIDE psi_coef
|
PROVIDE psi_coef
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PROVIDE psi_det
|
PROVIDE psi_det
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@ -166,6 +166,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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|
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integer :: l_a, nmax, idx
|
integer :: l_a, nmax, idx
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integer, allocatable :: indices(:), exc_degree(:), iorder(:)
|
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
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||||||
|
double precision, parameter :: norm_thr = 1.d-16
|
||||||
allocate (indices(N_det), &
|
allocate (indices(N_det), &
|
||||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
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@ -185,7 +186,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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i = psi_bilinear_matrix_rows(l_a)
|
i = psi_bilinear_matrix_rows(l_a)
|
||||||
if (nt + exc_degree(i) <= 4) then
|
if (nt + exc_degree(i) <= 4) then
|
||||||
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
|
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
|
||||||
if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
|
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||||
indices(k) = idx
|
indices(k) = idx
|
||||||
k=k+1
|
k=k+1
|
||||||
endif
|
endif
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@ -212,7 +213,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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|||||||
idx = psi_det_sorted_order( &
|
idx = psi_det_sorted_order( &
|
||||||
psi_bilinear_matrix_order( &
|
psi_bilinear_matrix_order( &
|
||||||
psi_bilinear_matrix_transp_order(l_a)))
|
psi_bilinear_matrix_transp_order(l_a)))
|
||||||
if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
|
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
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indices(k) = idx
|
indices(k) = idx
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k=k+1
|
k=k+1
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||||||
endif
|
endif
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@ -742,12 +743,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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|||||||
|
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alpha_h_psi = mat(istate, p1, p2)
|
alpha_h_psi = mat(istate, p1, p2)
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|
|
||||||
do jstate=1,N_states
|
pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
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pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
|
pt2_data % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi
|
||||||
enddo
|
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)
|
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|
|
||||||
pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
|
|
||||||
pt2_data % pt2(istate) += e_pert(istate)
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|
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||||||
!!!DEBUG
|
!!!DEBUG
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||||||
! delta_E = E0(istate) - Hii + E_shift
|
! delta_E = E0(istate) - Hii + E_shift
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||||||
@ -1578,7 +1576,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
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|||||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||||
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
|
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
|
||||||
end if
|
end if
|
||||||
mat(:, p1, p2) += coefs(:) * hij
|
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
|
||||||
end do
|
end do
|
||||||
end do
|
end do
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||||||
else ! AA BB
|
else ! AA BB
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||||||
@ -1595,7 +1593,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
else
|
else
|
||||||
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
||||||
end if
|
end if
|
||||||
mat(:, puti, putj) += coefs(:) * hij
|
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end if
|
end if
|
||||||
@ -1654,18 +1652,18 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
do putj=1, hfix-1
|
do putj=1, hfix-1
|
||||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||||
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
|
||||||
end do
|
end do
|
||||||
do putj=hfix+1, mo_num
|
do putj=hfix+1, mo_num
|
||||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||||
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
if(ma == 1) then
|
if(ma == 1) then
|
||||||
mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
|
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||||
else
|
else
|
||||||
mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
|
mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
|
||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
|
|
||||||
@ -1679,22 +1677,22 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
putj = p1
|
putj = p1
|
||||||
if(.not. banned(putj,puti,bant)) then
|
if(.not. banned(putj,puti,bant)) then
|
||||||
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||||
tmp_row(:,puti) += hij * coefs(:)
|
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
putj = p2
|
putj = p2
|
||||||
if(.not. banned(putj,puti,bant)) then
|
if(.not. banned(putj,puti,bant)) then
|
||||||
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
||||||
tmp_row2(:,puti) += hij * coefs(:)
|
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
|
|
||||||
if(mi == 1) then
|
if(mi == 1) then
|
||||||
mat(:,:,p1) += tmp_row(:,:)
|
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
|
||||||
mat(:,:,p2) += tmp_row2(:,:)
|
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
|
||||||
else
|
else
|
||||||
mat(:,p1,:) += tmp_row(:,:)
|
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
|
||||||
mat(:,p2,:) += tmp_row2(:,:)
|
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
|
||||||
end if
|
end if
|
||||||
else
|
else
|
||||||
if(p(0,ma) == 3) then
|
if(p(0,ma) == 3) then
|
||||||
@ -1707,16 +1705,16 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
do putj=1,hfix-1
|
do putj=1,hfix-1
|
||||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||||
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||||
tmp_row(:,putj) += hij * coefs(:)
|
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||||
end do
|
end do
|
||||||
do putj=hfix+1,mo_num
|
do putj=hfix+1,mo_num
|
||||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||||
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||||
tmp_row(:,putj) += hij * coefs(:)
|
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
|
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||||
mat(:, puti, puti:) += tmp_row(:,puti:)
|
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
|
||||||
end do
|
end do
|
||||||
else
|
else
|
||||||
hfix = h(1,mi)
|
hfix = h(1,mi)
|
||||||
@ -1730,19 +1728,19 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
putj = p2
|
putj = p2
|
||||||
if(.not. banned(puti,putj,1)) then
|
if(.not. banned(puti,putj,1)) then
|
||||||
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||||
tmp_row(:,puti) += hij * coefs(:)
|
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
|
||||||
end if
|
end if
|
||||||
|
|
||||||
putj = p1
|
putj = p1
|
||||||
if(.not. banned(puti,putj,1)) then
|
if(.not. banned(puti,putj,1)) then
|
||||||
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||||
tmp_row2(:,puti) += hij * coefs(:)
|
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
|
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||||
mat(:,p2,p2:) += tmp_row(:,p2:)
|
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
|
||||||
mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
|
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||||
mat(:,p1,p1:) += tmp_row2(:,p1:)
|
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
|
||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
deallocate(lbanned)
|
deallocate(lbanned)
|
||||||
@ -1765,7 +1763,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||||
call i_h_j(gen, det, N_int, hij)
|
call i_h_j(gen, det, N_int, hij)
|
||||||
mat(:, p1, p2) += coefs(:) * hij
|
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end
|
end
|
||||||
@ -1818,9 +1816,9 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
|
|
||||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||||
if(ma == 1) then
|
if(ma == 1) then
|
||||||
mat(:, putj, puti) += coefs(:) * hij
|
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
|
||||||
else
|
else
|
||||||
mat(:, puti, putj) += coefs(:) * hij
|
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||||
end if
|
end if
|
||||||
end do
|
end do
|
||||||
else
|
else
|
||||||
@ -1836,7 +1834,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
p1 = p(turn2(i), 1)
|
p1 = p(turn2(i), 1)
|
||||||
|
|
||||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
|
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
|
||||||
mat(:, puti, putj) += coefs(:) * hij
|
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
end if
|
end if
|
||||||
@ -1856,7 +1854,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
p1 = p(i1, ma)
|
p1 = p(i1, ma)
|
||||||
p2 = p(i2, ma)
|
p2 = p(i2, ma)
|
||||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
|
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
|
||||||
mat(:, puti, putj) += coefs(:) * hij
|
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
else if(tip == 3) then
|
else if(tip == 3) then
|
||||||
@ -1870,7 +1868,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
p2 = p(i, ma)
|
p2 = p(i, ma)
|
||||||
|
|
||||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
|
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
|
||||||
mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
|
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
|
||||||
end do
|
end do
|
||||||
else ! tip == 4
|
else ! tip == 4
|
||||||
puti = p(1, sp)
|
puti = p(1, sp)
|
||||||
@ -1881,7 +1879,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
|
|||||||
h1 = h(1, mi)
|
h1 = h(1, mi)
|
||||||
h2 = h(2, mi)
|
h2 = h(2, mi)
|
||||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
|
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
|
||||||
mat(:, puti, putj) += coefs(:) * hij
|
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
end if
|
end if
|
||||||
|
@ -104,7 +104,9 @@ subroutine run_stochastic_cipsi
|
|||||||
|
|
||||||
! Add selected determinants
|
! Add selected determinants
|
||||||
call copy_H_apply_buffer_to_wf()
|
call copy_H_apply_buffer_to_wf()
|
||||||
! call save_wavefunction
|
if (save_wf_after_selection) then
|
||||||
|
call save_wavefunction
|
||||||
|
endif
|
||||||
|
|
||||||
PROVIDE psi_coef
|
PROVIDE psi_coef
|
||||||
PROVIDE psi_det
|
PROVIDE psi_det
|
||||||
|
@ -428,7 +428,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
|
|||||||
|
|
||||||
integer :: istep, imin, imax, ishift, ipos
|
integer :: istep, imin, imax, ishift, ipos
|
||||||
integer, external :: add_task_to_taskserver
|
integer, external :: add_task_to_taskserver
|
||||||
integer, parameter :: tasksize=10000
|
integer, parameter :: tasksize=20000
|
||||||
character*(100000) :: task
|
character*(100000) :: task
|
||||||
istep=1
|
istep=1
|
||||||
ishift=0
|
ishift=0
|
||||||
|
@ -211,6 +211,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
|
|||||||
double precision :: rss, mem, ratio
|
double precision :: rss, mem, ratio
|
||||||
double precision, allocatable :: utl(:,:)
|
double precision, allocatable :: utl(:,:)
|
||||||
integer, parameter :: block_size=128
|
integer, parameter :: block_size=128
|
||||||
|
logical :: u_is_sparse
|
||||||
|
|
||||||
! call resident_memory(rss)
|
! call resident_memory(rss)
|
||||||
! mem = dble(singles_beta_csc_size) / 1024.d0**3
|
! mem = dble(singles_beta_csc_size) / 1024.d0**3
|
||||||
@ -222,6 +223,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
|
|||||||
! endif
|
! endif
|
||||||
compute_singles=.True.
|
compute_singles=.True.
|
||||||
|
|
||||||
|
|
||||||
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
|
||||||
allocate(idx0(maxab))
|
allocate(idx0(maxab))
|
||||||
|
|
||||||
@ -249,8 +251,8 @@ compute_singles=.True.
|
|||||||
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
|
!$OMP singles_alpha_csc,singles_alpha_csc_idx, &
|
||||||
!$OMP singles_beta_csc,singles_beta_csc_idx) &
|
!$OMP singles_beta_csc,singles_beta_csc_idx) &
|
||||||
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||||
!$OMP lcol, lrow, l_a, l_b, utl, kk, &
|
!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
|
||||||
!$OMP buffer, doubles, n_doubles, &
|
!$OMP buffer, doubles, n_doubles, umax, &
|
||||||
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
|
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
|
||||||
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
||||||
!$OMP n_singles_b, k8, last_found,left,right,right_max)
|
!$OMP n_singles_b, k8, last_found,left,right,right_max)
|
||||||
@ -266,6 +268,22 @@ compute_singles=.True.
|
|||||||
|
|
||||||
kcol_prev=-1
|
kcol_prev=-1
|
||||||
|
|
||||||
|
! Check if u has multiple zeros
|
||||||
|
kk=1 ! Avoid division by zero
|
||||||
|
!$OMP DO
|
||||||
|
do k=1,N_det
|
||||||
|
umax = 0.d0
|
||||||
|
do l=1,N_st
|
||||||
|
umax = max(umax, dabs(u_t(l,k)))
|
||||||
|
enddo
|
||||||
|
if (umax < 1.d-20) then
|
||||||
|
!$OMP ATOMIC
|
||||||
|
kk = kk+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
u_is_sparse = N_det / kk < 20 ! 5%
|
||||||
|
|
||||||
ASSERT (iend <= N_det)
|
ASSERT (iend <= N_det)
|
||||||
ASSERT (istart > 0)
|
ASSERT (istart > 0)
|
||||||
ASSERT (istep > 0)
|
ASSERT (istep > 0)
|
||||||
@ -399,9 +417,13 @@ compute_singles=.True.
|
|||||||
! Loop over alpha singles
|
! Loop over alpha singles
|
||||||
! -----------------------
|
! -----------------------
|
||||||
|
|
||||||
|
double precision :: umax
|
||||||
|
|
||||||
!DIR$ LOOP COUNT avg(1000)
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
do k = 1,n_singles_a,block_size
|
do k = 1,n_singles_a,block_size
|
||||||
|
umax = 0.d0
|
||||||
! Prefetch u_t(:,l_a)
|
! Prefetch u_t(:,l_a)
|
||||||
|
if (u_is_sparse) then
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (k+kk > n_singles_a) exit
|
if (k+kk > n_singles_a) exit
|
||||||
l_a = singles_a(k+kk)
|
l_a = singles_a(k+kk)
|
||||||
@ -409,8 +431,19 @@ compute_singles=.True.
|
|||||||
|
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
utl(l,kk+1) = u_t(l,l_a)
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
umax = max(umax, dabs(utl(l,kk+1)))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (k+kk > n_singles_a) exit
|
||||||
|
l_a = singles_a(k+kk)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
utl(:,kk+1) = u_t(:,l_a)
|
||||||
|
enddo
|
||||||
|
umax = 1.d0
|
||||||
|
endif
|
||||||
|
if (umax < 1.d-20) cycle
|
||||||
|
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (k+kk > n_singles_a) exit
|
if (k+kk > n_singles_a) exit
|
||||||
@ -490,7 +523,9 @@ compute_singles=.True.
|
|||||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
|
||||||
!DIR$ LOOP COUNT avg(1000)
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
do i=1,n_singles_a,block_size
|
do i=1,n_singles_a,block_size
|
||||||
|
umax = 0.d0
|
||||||
! Prefetch u_t(:,l_a)
|
! Prefetch u_t(:,l_a)
|
||||||
|
if (u_is_sparse) then
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_singles_a) exit
|
if (i+kk > n_singles_a) exit
|
||||||
l_a = singles_a(i+kk)
|
l_a = singles_a(i+kk)
|
||||||
@ -498,8 +533,19 @@ compute_singles=.True.
|
|||||||
|
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
utl(l,kk+1) = u_t(l,l_a)
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
umax = max(umax, dabs(utl(l,kk+1)))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_singles_a) exit
|
||||||
|
l_a = singles_a(i+kk)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
utl(:,kk+1) = u_t(:,l_a)
|
||||||
|
enddo
|
||||||
|
umax = 1.d0
|
||||||
|
endif
|
||||||
|
if (umax < 1.d-20) cycle
|
||||||
|
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_singles_a) exit
|
if (i+kk > n_singles_a) exit
|
||||||
@ -524,7 +570,9 @@ compute_singles=.True.
|
|||||||
|
|
||||||
!DIR$ LOOP COUNT avg(50000)
|
!DIR$ LOOP COUNT avg(50000)
|
||||||
do i=1,n_doubles,block_size
|
do i=1,n_doubles,block_size
|
||||||
|
umax = 0.d0
|
||||||
! Prefetch u_t(:,l_a)
|
! Prefetch u_t(:,l_a)
|
||||||
|
if (u_is_sparse) then
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_doubles) exit
|
if (i+kk > n_doubles) exit
|
||||||
l_a = doubles(i+kk)
|
l_a = doubles(i+kk)
|
||||||
@ -532,8 +580,19 @@ compute_singles=.True.
|
|||||||
|
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
utl(l,kk+1) = u_t(l,l_a)
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
umax = max(umax, dabs(utl(l,kk+1)))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_doubles) exit
|
||||||
|
l_a = doubles(i+kk)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
utl(:,kk+1) = u_t(:,l_a)
|
||||||
|
enddo
|
||||||
|
umax = 1.d0
|
||||||
|
endif
|
||||||
|
if (umax < 1.d-20) cycle
|
||||||
|
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_doubles) exit
|
if (i+kk > n_doubles) exit
|
||||||
@ -599,18 +658,32 @@ compute_singles=.True.
|
|||||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
||||||
!DIR$ LOOP COUNT avg(1000)
|
!DIR$ LOOP COUNT avg(1000)
|
||||||
do i=1,n_singles_b,block_size
|
do i=1,n_singles_b,block_size
|
||||||
|
umax = 0.d0
|
||||||
|
if (u_is_sparse) then
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_singles_b) exit
|
if (i+kk > n_singles_b) exit
|
||||||
l_b = singles_b(i+kk)
|
l_b = singles_b(i+kk)
|
||||||
ASSERT (l_b <= N_det)
|
|
||||||
|
|
||||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
ASSERT (l_b <= N_det)
|
||||||
ASSERT (l_a <= N_det)
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
utl(l,kk+1) = u_t(l,l_a)
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
umax = max(umax, dabs(utl(l,kk+1)))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_singles_b) exit
|
||||||
|
l_b = singles_b(i+kk)
|
||||||
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
ASSERT (l_b <= N_det)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
utl(:,kk+1) = u_t(:,l_a)
|
||||||
|
enddo
|
||||||
|
umax = 1.d0
|
||||||
|
endif
|
||||||
|
if (umax < 1.d-20) cycle
|
||||||
|
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_singles_b) exit
|
if (i+kk > n_singles_b) exit
|
||||||
@ -634,17 +707,31 @@ compute_singles=.True.
|
|||||||
|
|
||||||
!DIR$ LOOP COUNT avg(50000)
|
!DIR$ LOOP COUNT avg(50000)
|
||||||
do i=1,n_doubles,block_size
|
do i=1,n_doubles,block_size
|
||||||
|
umax = 0.d0
|
||||||
|
if (u_is_sparse) then
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_doubles) exit
|
if (i+kk > n_doubles) exit
|
||||||
l_b = doubles(i+kk)
|
l_b = doubles(i+kk)
|
||||||
ASSERT (l_b <= N_det)
|
|
||||||
l_a = psi_bilinear_matrix_transp_order(l_b)
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
ASSERT (l_b <= N_det)
|
||||||
ASSERT (l_a <= N_det)
|
ASSERT (l_a <= N_det)
|
||||||
|
|
||||||
do l=1,N_st
|
do l=1,N_st
|
||||||
utl(l,kk+1) = u_t(l,l_a)
|
utl(l,kk+1) = u_t(l,l_a)
|
||||||
|
umax = max(umax, dabs(utl(l,kk+1)))
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
else
|
||||||
|
do kk=0,block_size-1
|
||||||
|
if (i+kk > n_doubles) exit
|
||||||
|
l_b = doubles(i+kk)
|
||||||
|
l_a = psi_bilinear_matrix_transp_order(l_b)
|
||||||
|
ASSERT (l_b <= N_det)
|
||||||
|
ASSERT (l_a <= N_det)
|
||||||
|
utl(:,kk+1) = u_t(:,l_a)
|
||||||
|
enddo
|
||||||
|
umax = 1.d0
|
||||||
|
endif
|
||||||
|
if (umax < 1.d-20) cycle
|
||||||
|
|
||||||
do kk=0,block_size-1
|
do kk=0,block_size-1
|
||||||
if (i+kk > n_doubles) exit
|
if (i+kk > n_doubles) exit
|
||||||
@ -671,6 +758,16 @@ compute_singles=.True.
|
|||||||
! Initial determinant is at k_a in alpha-major representation
|
! Initial determinant is at k_a in alpha-major representation
|
||||||
! -----------------------------------------------------------------------
|
! -----------------------------------------------------------------------
|
||||||
|
|
||||||
|
if (u_is_sparse) then
|
||||||
|
umax = 0.d0
|
||||||
|
do l=1,N_st
|
||||||
|
umax = max(umax, dabs(u_t(l,k_a)))
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
umax = 1.d0
|
||||||
|
endif
|
||||||
|
if (umax < 1.d-20) cycle
|
||||||
|
|
||||||
krow = psi_bilinear_matrix_rows(k_a)
|
krow = psi_bilinear_matrix_rows(k_a)
|
||||||
ASSERT (krow <= N_det_alpha_unique)
|
ASSERT (krow <= N_det_alpha_unique)
|
||||||
|
|
||||||
|
@ -42,6 +42,7 @@ subroutine configuration_to_dets_size(o,sze,n_alpha,Nint)
|
|||||||
amax -= popcnt( o(k,2) )
|
amax -= popcnt( o(k,2) )
|
||||||
enddo
|
enddo
|
||||||
if (binom_int(bmax, amax) > huge(1)) then
|
if (binom_int(bmax, amax) > huge(1)) then
|
||||||
|
print *, bmax, amax
|
||||||
print *, irp_here, ': Too many determinants to generate'
|
print *, irp_here, ': Too many determinants to generate'
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
@ -254,16 +255,13 @@ end
|
|||||||
endif
|
endif
|
||||||
dup = .True.
|
dup = .True.
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
|
dup = dup .and. (tmp_array(k,1,i) == tmp_array(k,1,j)) &
|
||||||
.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
|
.and. (tmp_array(k,2,i) == tmp_array(k,2,j))
|
||||||
dup = .False.
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
if (dup) then
|
if (dup) then
|
||||||
duplicate(j) = .True.
|
duplicate(j) = .True.
|
||||||
endif
|
endif
|
||||||
j+=1
|
j = j+1
|
||||||
if (j>N_det) then
|
if (j>N_det) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
@ -335,18 +333,20 @@ BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
|
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
! Returns the index of the configuration for each determinant
|
! Returns the index of the configuration for each determinant
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j,k,r,l
|
integer :: i,j,k,r,l
|
||||||
integer*8 :: key
|
integer*8 :: key, key2
|
||||||
integer(bit_kind) :: occ(N_int,2)
|
integer(bit_kind) :: occ(N_int,2)
|
||||||
logical :: found
|
logical :: found
|
||||||
integer*8, allocatable :: bit_tmp(:)
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
integer*8, external :: configuration_search_key
|
integer*8, external :: configuration_search_key
|
||||||
|
|
||||||
allocate(bit_tmp(N_configuration))
|
allocate(bit_tmp(0:N_configuration))
|
||||||
|
bit_tmp(0) = 0
|
||||||
do i=1,N_configuration
|
do i=1,N_configuration
|
||||||
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
||||||
enddo
|
enddo
|
||||||
@ -361,36 +361,37 @@ BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
|
|||||||
|
|
||||||
key = configuration_search_key(occ,N_int)
|
key = configuration_search_key(occ,N_int)
|
||||||
|
|
||||||
! TODO: Binary search
|
! Binary search
|
||||||
l = 1
|
l = 0
|
||||||
r = N_configuration
|
r = N_configuration+1
|
||||||
! do while(r-l > 32)
|
j = shiftr(r-l,1)
|
||||||
! j = shiftr(r+l,1)
|
do while (j>=1)
|
||||||
! if (bit_tmp(j) < key) then
|
j = j+l
|
||||||
! l = j
|
if (bit_tmp(j) == key) then
|
||||||
! else
|
do while (bit_tmp(j) == bit_tmp(j-1))
|
||||||
! r = j
|
j = j-1
|
||||||
! endif
|
enddo
|
||||||
! enddo
|
do while (bit_tmp(j) == key)
|
||||||
do j=l,r
|
|
||||||
found = .True.
|
found = .True.
|
||||||
do k=1,N_int
|
do k=1,N_int
|
||||||
if ( (occ(k,1) /= psi_configuration(k,1,j)) &
|
found = found .and. (psi_configuration(k,1,j) == occ(k,1)) &
|
||||||
.or. (occ(k,2) /= psi_configuration(k,2,j)) ) then
|
.and. (psi_configuration(k,2,j) == occ(k,2))
|
||||||
found = .False.
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
if (found) then
|
if (found) then
|
||||||
det_to_configuration(i) = j
|
det_to_configuration(i) = j
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
|
j = j+1
|
||||||
|
enddo
|
||||||
|
if (found) exit
|
||||||
|
else if (bit_tmp(j) > key) then
|
||||||
|
r = j
|
||||||
|
else
|
||||||
|
l = j
|
||||||
|
endif
|
||||||
|
j = shiftr(r-l,1)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
if (.not.found) then
|
|
||||||
print *, '3 bug in ', irp_here
|
|
||||||
stop -1
|
|
||||||
endif
|
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
deallocate(bit_tmp)
|
deallocate(bit_tmp)
|
||||||
@ -584,3 +585,39 @@ BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_d
|
|||||||
i += sze
|
i += sze
|
||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! psi_configuration_to_psi_det_data(k) -> i : i is the index of the
|
||||||
|
! determinant in psi_det
|
||||||
|
!
|
||||||
|
! psi_configuration_to_psi_det(1:2,k) gives the first and last index of the
|
||||||
|
! determinants of configuration k in array psi_configuration_to_psi_det_data.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i, k, iorder
|
||||||
|
integer, allocatable :: confs(:)
|
||||||
|
allocate (confs(N_det))
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
psi_configuration_to_psi_det_data(i) = i
|
||||||
|
confs(i) = det_to_configuration(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call isort(confs, psi_configuration_to_psi_det_data, N_det)
|
||||||
|
k=1
|
||||||
|
psi_configuration_to_psi_det(1,1) = 1
|
||||||
|
do i=2,N_det
|
||||||
|
if (confs(i) /= confs(i-1)) then
|
||||||
|
psi_configuration_to_psi_det(2,k) = i-1
|
||||||
|
k = k+1
|
||||||
|
psi_configuration_to_psi_det(1,k) = i
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
psi_configuration_to_psi_det(2,k) = N_det
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
120
src/determinants/configurations.org
Normal file
120
src/determinants/configurations.org
Normal file
@ -0,0 +1,120 @@
|
|||||||
|
# -*- mode:org -*-
|
||||||
|
#+TITLE: CFG-CI
|
||||||
|
#+AUTHOR: Vijay Gopal Chilkuri
|
||||||
|
#+FILE: configurations.org
|
||||||
|
#+EMAIL: vijay.gopal.c@gmail.com
|
||||||
|
#+OPTIONS: toc:t
|
||||||
|
#+LATEX_CLASS: article
|
||||||
|
#+LATEX_HEADER: \usepackage{tabularx}
|
||||||
|
#+LATEX_HEADER: \usepackage{braket}
|
||||||
|
#+LATEX_HEADER: \usepackage{minted}
|
||||||
|
|
||||||
|
* Configuration based CI
|
||||||
|
|
||||||
|
Here we write the main functions that perform the functions necessary for
|
||||||
|
the Configuration based CI.
|
||||||
|
|
||||||
|
There are three main functions required for doing the CI
|
||||||
|
|
||||||
|
- Convert wavefunction from determinant basis to configuration state function (CSF) basis
|
||||||
|
|
||||||
|
- Apply the Hamiltonian to the wavefunction in CSF basis
|
||||||
|
|
||||||
|
- Convert the converged wavefunction back to determinant basis
|
||||||
|
|
||||||
|
** TODO[0/3] Convert basis from DET to CSF
|
||||||
|
|
||||||
|
The conversion of basis is done by going via bonded functions (BFs).
|
||||||
|
Importantly, all the CSFs of a chosen configuration (CFG) are kept.
|
||||||
|
|
||||||
|
The advantage is that the sigma-vector can be performed efficiently
|
||||||
|
via BLAS level 3 operations.
|
||||||
|
|
||||||
|
|
||||||
|
- [ ] Write a function to calculate the maximum dimensions required
|
||||||
|
|
||||||
|
Prototype array contains the \( <I|\hat{E}_{pq}|J> \) for all possible
|
||||||
|
CFGs \( I, J\) and all \(4\) types of excitations for all possible model
|
||||||
|
orbitals \(p,q\). Note that the orbital ids \(p,q\) here do not refer to
|
||||||
|
the actual MO ids, they simply refer to the orbitals involved in that spefcific
|
||||||
|
SOMO, for e.g. an excitation of the type [2 2 2 1 1 1 1 0] -> [ 2 2 1 1 1 1 1]
|
||||||
|
implies an excitation from orbital \(3\) to orbital \(8\) which are the real MO ids.
|
||||||
|
However, the prototype only concerns the SOMOs like so [2 1 1 1 1 0] -> [ 1 1 1 1 1 1]
|
||||||
|
therefore \(p,q\) are model space ids \(1,6\).
|
||||||
|
|
||||||
|
#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, NSOMOMax]
|
||||||
|
&BEGIN_PROVIDER [ integer, NCSFMax]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for NSOMOMax
|
||||||
|
! The maximum number of SOMOs for the current calculation.
|
||||||
|
! required for the calculation of prototype arrays.
|
||||||
|
END_DOC
|
||||||
|
NSOMOMax = 8
|
||||||
|
NCSFMax = 14 ! TODO: NCSFs for MS=0
|
||||||
|
END_PROVIDER
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
The prototype matrix AIJpqMatrixList has the following dimensions
|
||||||
|
\(\left(NSOMOMax, NSOMOMax, 4, NSOMOMax, NSOMOMax,NCSFMAx,NCSFMax\right)\) where the first two
|
||||||
|
indices represent the somos in \(I,J\) followed by the type of excitation and
|
||||||
|
finally the two model space orbitals \(p,q\).
|
||||||
|
|
||||||
|
- [ ] Read the transformation matrix based on the number of SOMOs
|
||||||
|
|
||||||
|
#+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
|
||||||
|
BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
|
||||||
|
use cfunctions
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for AIJpqMatrixList
|
||||||
|
! The prototype matrix containing the <I|E_{pq}|J>
|
||||||
|
! matrices for each I,J somo pair and orb ids.
|
||||||
|
END_DOC
|
||||||
|
integer i,j,k,l
|
||||||
|
integer*8 Isomo, Jsomo
|
||||||
|
Isomo = 0
|
||||||
|
Jsomo = 0
|
||||||
|
integer*8 rows, cols
|
||||||
|
rows = -1
|
||||||
|
cols = -1
|
||||||
|
integer*8 MS
|
||||||
|
MS = 0
|
||||||
|
print *,"NSOMOMax = ",NSOMOMax
|
||||||
|
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||||
|
do i = 2, NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1,i)-1
|
||||||
|
do j = i-2,i+2, 2
|
||||||
|
Jsomo = ISHFT(1,j)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do k = 1,NSOMOMax
|
||||||
|
do l = k,NSOMOMax
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||||
|
! i -> j
|
||||||
|
AIJpqMatrixDimsList(i,j,1,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(i,j,1,k,l,2) = cols
|
||||||
|
AIJpqMatrixDimsList(i,j,1,l,k,1) = rows
|
||||||
|
AIJpqMatrixDimsList(i,j,1,l,k,2) = cols
|
||||||
|
! j -> i
|
||||||
|
AIJpqMatrixDimsList(j,i,1,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(j,i,1,k,l,2) = cols
|
||||||
|
AIJpqMatrixDimsList(j,i,1,l,k,1) = rows
|
||||||
|
AIJpqMatrixDimsList(j,i,1,l,k,2) = cols
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
- [ ] Perform the conversion by matrix-vector BLAS level 2 call
|
61
src/determinants/configurations_sigma_vector.irp.f
Normal file
61
src/determinants/configurations_sigma_vector.irp.f
Normal file
@ -0,0 +1,61 @@
|
|||||||
|
BEGIN_PROVIDER [ integer, NSOMOMax]
|
||||||
|
&BEGIN_PROVIDER [ integer, NCSFMax]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for NSOMOMax
|
||||||
|
! The maximum number of SOMOs for the current calculation.
|
||||||
|
! required for the calculation of prototype arrays.
|
||||||
|
END_DOC
|
||||||
|
NSOMOMax = 8
|
||||||
|
NCSFMax = 14 ! TODO: NCSFs for MS=0
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
|
||||||
|
use cfunctions
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Documentation for AIJpqMatrixList
|
||||||
|
! The prototype matrix containing the <I|E_{pq}|J>
|
||||||
|
! matrices for each I,J somo pair and orb ids.
|
||||||
|
END_DOC
|
||||||
|
integer i,j,k,l
|
||||||
|
integer*8 Isomo, Jsomo
|
||||||
|
Isomo = 0
|
||||||
|
Jsomo = 0
|
||||||
|
integer*8 rows, cols
|
||||||
|
rows = -1
|
||||||
|
cols = -1
|
||||||
|
integer*8 MS
|
||||||
|
MS = 0
|
||||||
|
print *,"NSOMOMax = ",NSOMOMax
|
||||||
|
!allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
|
||||||
|
do i = 2, NSOMOMax, 2
|
||||||
|
Isomo = ISHFT(1,i)-1
|
||||||
|
do j = i-2,i+2, 2
|
||||||
|
Jsomo = ISHFT(1,j)-1
|
||||||
|
if(j .GT. NSOMOMax .OR. j .LE. 0) then
|
||||||
|
cycle
|
||||||
|
end if
|
||||||
|
do k = 1,NSOMOMax
|
||||||
|
do l = k,NSOMOMax
|
||||||
|
call getApqIJMatrixDims(Isomo, &
|
||||||
|
Jsomo, &
|
||||||
|
MS, &
|
||||||
|
rows, &
|
||||||
|
cols)
|
||||||
|
print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
|
||||||
|
! i -> j
|
||||||
|
AIJpqMatrixDimsList(i,j,1,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(i,j,1,k,l,2) = cols
|
||||||
|
AIJpqMatrixDimsList(i,j,1,l,k,1) = rows
|
||||||
|
AIJpqMatrixDimsList(i,j,1,l,k,2) = cols
|
||||||
|
! j -> i
|
||||||
|
AIJpqMatrixDimsList(j,i,1,k,l,1) = rows
|
||||||
|
AIJpqMatrixDimsList(j,i,1,k,l,2) = cols
|
||||||
|
AIJpqMatrixDimsList(j,i,1,l,k,1) = rows
|
||||||
|
AIJpqMatrixDimsList(j,i,1,l,k,2) = cols
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
@ -99,7 +99,8 @@ logical function is_spin_flip_possible(key_in,i_flip,ispin)
|
|||||||
other_spin(1) = 2
|
other_spin(1) = 2
|
||||||
other_spin(2) = 1
|
other_spin(2) = 1
|
||||||
if(popcnt(iand(key_tmp(k,1),key_in(k,ispin))) == 1 .and. popcnt(iand(key_tmp(k,1),key_in(k,other_spin(ispin)))) == 0 )then
|
if(popcnt(iand(key_tmp(k,1),key_in(k,ispin))) == 1 .and. popcnt(iand(key_tmp(k,1),key_in(k,other_spin(ispin)))) == 0 )then
|
||||||
! There is a spin "ispin" in the orbital i_flip AND There is no electron of opposit spin in the same orbital "i_flip"
|
! There is a spin "ispin" in the orbital i_flip AND
|
||||||
|
! There is no electron of opposit spin in the same orbital "i_flip"
|
||||||
is_spin_flip_possible = .True.
|
is_spin_flip_possible = .True.
|
||||||
return
|
return
|
||||||
else
|
else
|
||||||
@ -107,3 +108,115 @@ logical function is_spin_flip_possible(key_in,i_flip,ispin)
|
|||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
|
subroutine do_single_excitation_cfg(key_in,key_out,i_hole,i_particle,ok)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Applies the single excitation operator to a configuration
|
||||||
|
! If the excitation is possible, ok is True
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: i_hole,i_particle
|
||||||
|
integer(bit_kind), intent(in) :: key_in(N_int,2)
|
||||||
|
logical , intent(out) :: ok
|
||||||
|
integer :: k,j,i
|
||||||
|
integer(bit_kind) :: mask
|
||||||
|
integer(bit_kind) :: key_out(N_int,2)
|
||||||
|
|
||||||
|
ASSERT (i_hole > 0)
|
||||||
|
ASSERT (i_particle <= mo_num)
|
||||||
|
|
||||||
|
ok = .True.
|
||||||
|
key_out(:,:) = key_in(:,:)
|
||||||
|
|
||||||
|
! hole
|
||||||
|
k = shiftr(i_hole-1,bit_kind_shift)+1
|
||||||
|
j = i_hole-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
mask = ibset(0_bit_kind,j)
|
||||||
|
|
||||||
|
! Check if the position j is singly occupied
|
||||||
|
! 1 -> 0 (SOMO)
|
||||||
|
! 0 0 (DOMO)
|
||||||
|
if (iand(key_out(k,1),mask) /= 0_bit_kind) then
|
||||||
|
key_out(k,1) = ibclr(key_out(k,1),j)
|
||||||
|
|
||||||
|
! Check if the position j is doubly occupied
|
||||||
|
! 0 -> 1 (SOMO)
|
||||||
|
! 1 0 (DOMO)
|
||||||
|
else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
|
||||||
|
key_out(k,1) = ibset(key_out(k,1),j)
|
||||||
|
key_out(k,2) = ibclr(key_out(k,2),j)
|
||||||
|
|
||||||
|
! The position j is unoccupied: Not OK
|
||||||
|
! 0 -> 0 (SOMO)
|
||||||
|
! 0 0 (DOMO)
|
||||||
|
else
|
||||||
|
ok =.False.
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
|
||||||
|
! particle
|
||||||
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
||||||
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
||||||
|
mask = ibset(0_bit_kind,j)
|
||||||
|
|
||||||
|
! Check if the position j is singly occupied
|
||||||
|
! 1 -> 0 (SOMO)
|
||||||
|
! 0 1 (DOMO)
|
||||||
|
if (iand(key_out(k,1),mask) /= 0_bit_kind) then
|
||||||
|
key_out(k,1) = ibclr(key_out(k,1),j)
|
||||||
|
key_out(k,2) = ibset(key_out(k,2),j)
|
||||||
|
|
||||||
|
! Check if the position j is doubly occupied : Not OK
|
||||||
|
! 0 -> 1 (SOMO)
|
||||||
|
! 1 0 (DOMO)
|
||||||
|
else if (iand(key_out(k,2),mask) /= 0_bit_kind) then
|
||||||
|
ok = .False.
|
||||||
|
return
|
||||||
|
|
||||||
|
! Position at j is unoccupied
|
||||||
|
! 0 -> 0 (SOMO)
|
||||||
|
! 0 0 (DOMO)
|
||||||
|
else
|
||||||
|
key_out(k,1) = ibset(key_out(k,1),j)
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine generate_all_singles_cfg(cfg,singles,n_singles,Nint)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! Generate all single excitation wrt a configuration
|
||||||
|
!
|
||||||
|
! n_singles : on input, max number of singles :
|
||||||
|
! elec_alpha_num * (mo_num - elec_beta_num)
|
||||||
|
! on output, number of generated singles
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer, intent(inout) :: n_singles
|
||||||
|
integer(bit_kind), intent(in) :: cfg(Nint,2)
|
||||||
|
integer(bit_kind), intent(out) :: singles(Nint,2,*)
|
||||||
|
|
||||||
|
integer :: i,k, n_singles_ma, i_hole, i_particle
|
||||||
|
integer(bit_kind) :: single(Nint,2)
|
||||||
|
logical :: i_ok
|
||||||
|
|
||||||
|
n_singles = 0
|
||||||
|
!TODO
|
||||||
|
!Make list of Somo and Domo for holes
|
||||||
|
!Make list of Unocc and Somo for particles
|
||||||
|
do i_hole = 1, mo_num
|
||||||
|
do i_particle = 1, mo_num
|
||||||
|
call do_single_excitation_cfg(cfg,single,i_hole,i_particle,i_ok)
|
||||||
|
if (i_ok) then
|
||||||
|
n_singles = n_singles + 1
|
||||||
|
do k=1,Nint
|
||||||
|
singles(k,1,n_singles) = single(k,1)
|
||||||
|
singles(k,2,n_singles) = single(k,2)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
@ -99,10 +99,16 @@ double precision function get_two_e_integral(i,j,k,l,map)
|
|||||||
type(map_type), intent(inout) :: map
|
type(map_type), intent(inout) :: map
|
||||||
real(integral_kind) :: tmp
|
real(integral_kind) :: tmp
|
||||||
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
|
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
|
||||||
if (banned_excitation(i,k) .or. banned_excitation(j,l)) then
|
if (use_banned_excitation) then
|
||||||
|
if (banned_excitation(i,k)) then
|
||||||
get_two_e_integral = 0.d0
|
get_two_e_integral = 0.d0
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
if (banned_excitation(j,l)) then
|
||||||
|
get_two_e_integral = 0.d0
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
endif
|
||||||
ii = l-mo_integrals_cache_min
|
ii = l-mo_integrals_cache_min
|
||||||
ii = ior(ii, k-mo_integrals_cache_min)
|
ii = ior(ii, k-mo_integrals_cache_min)
|
||||||
ii = ior(ii, j-mo_integrals_cache_min)
|
ii = ior(ii, j-mo_integrals_cache_min)
|
||||||
@ -282,17 +288,19 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
|
BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
|
||||||
|
&BEGIN_PROVIDER [ logical, use_banned_excitation ]
|
||||||
implicit none
|
implicit none
|
||||||
use map_module
|
use map_module
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! If true, the excitation is banned in the selection. Useful with local MOs.
|
! If true, the excitation is banned in the selection. Useful with local MOs.
|
||||||
END_DOC
|
END_DOC
|
||||||
banned_excitation = .False.
|
banned_excitation = .False.
|
||||||
integer :: i,j
|
integer :: i,j, icount
|
||||||
integer(key_kind) :: idx
|
integer(key_kind) :: idx
|
||||||
double precision :: tmp
|
double precision :: tmp
|
||||||
! double precision :: buffer(mo_num)
|
|
||||||
|
icount = 1 ! Avoid division by zero
|
||||||
do j=1,mo_num
|
do j=1,mo_num
|
||||||
do i=1,j-1
|
do i=1,j-1
|
||||||
call two_e_integrals_index(i,j,j,i,idx)
|
call two_e_integrals_index(i,j,j,i,idx)
|
||||||
@ -300,8 +308,14 @@ BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
|
|||||||
call map_get(mo_integrals_map,idx,tmp)
|
call map_get(mo_integrals_map,idx,tmp)
|
||||||
banned_excitation(i,j) = dabs(tmp) < 1.d-14
|
banned_excitation(i,j) = dabs(tmp) < 1.d-14
|
||||||
banned_excitation(j,i) = banned_excitation(i,j)
|
banned_excitation(j,i) = banned_excitation(i,j)
|
||||||
|
if (banned_excitation(i,j)) icount = icount+2
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
use_banned_excitation = (mo_num*mo_num) / icount <= 100 !1%
|
||||||
|
if (use_banned_excitation) then
|
||||||
|
print *, 'Using sparsity of exchange integrals'
|
||||||
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
@ -284,3 +284,4 @@ subroutine routine_full_mos
|
|||||||
print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
|
print*,'wee_tot_st_av_3 = ',wee_tot_st_av_3
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -8,7 +8,7 @@ tar -zxf $HOME/cache/config.tgz
|
|||||||
# Configure QP2
|
# Configure QP2
|
||||||
cd qp2
|
cd qp2
|
||||||
source ./quantum_package.rc
|
source ./quantum_package.rc
|
||||||
ninja -j 1 -v
|
ninja -j 1 -v || exit -1
|
||||||
|
|
||||||
# Create cache
|
# Create cache
|
||||||
cd ..
|
cd ..
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Stage 1
|
# Stage 1
|
||||||
|
|
||||||
# Configure QP2
|
# Configure QP2
|
||||||
./configure --install all --config ./config/travis.cfg
|
./configure --install all --config ./config/travis.cfg || exit -1
|
||||||
|
|
||||||
# Create cache
|
# Create cache
|
||||||
cd ../
|
cd ../
|
||||||
|
@ -8,7 +8,7 @@ tar -zxf $HOME/cache/compil.tgz
|
|||||||
# Configure QP2
|
# Configure QP2
|
||||||
cd qp2
|
cd qp2
|
||||||
source ./quantum_package.rc
|
source ./quantum_package.rc
|
||||||
qp_test -a && rm $HOME/cache/compil.tgz
|
exec qp_test -a && rm $HOME/cache/compil.tgz
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user