mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-30 16:13:42 +02:00
Merge branch 'master' of github.com:LCPQ/quantum_package
This commit is contained in:
commit
6d53e77423
@ -17,6 +17,8 @@ copy_buffer
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finalization
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generate_psi_guess
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init_thread
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printout_now
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printout_always
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deinit_thread
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""".split()
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@ -84,6 +86,8 @@ class H_apply(object):
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s[k] = ""
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s["size_max"] = str(1024*128)
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s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
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s["printout_now"] = """write(output_Dets,*) &
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100.*float(i_generator)/float(N_det_generators), '% in ', wall_2-wall_1, 's'"""
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self.data = s
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def __setitem__(self,key,value):
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@ -154,14 +158,38 @@ class H_apply(object):
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: H_pert_diag(N_st)
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double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
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PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref
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do k=1,N_st
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pt2(k) = 0.d0
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norm_pert(k) = 0.d0
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H_pert_diag(k) = 0.d0
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norm_psi(k) = 0.d0
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delta_pt2(k) = 0.d0
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pt2_old(k) = 0.d0
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enddo
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write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
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write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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'============', '========', '=========', '=========', '=========', &
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'========='
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"""
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self.data["printout_always"] = """
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
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delta_pt2(k) = pt2(k) - pt2_old(k)
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enddo
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"""
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self.data["printout_now"] = """
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do k=1,N_st
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write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
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i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
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pt2(k)/norm_psi(k), &
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wall_2-wall_1
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pt2_old(k) = pt2(k)
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enddo
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"""
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if self.openmp:
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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|
@ -5,6 +5,9 @@ program cisd
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||||
print *, 'HF = ', HF_energy
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||||
print *, 'N_states = ', N_states
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call H_apply_cisd
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! do i=1,N_det
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! print '(100(X,O32))', det_connections(:,i)
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! enddo
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||||
print *, 'N_det = ', N_det
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do i = 1,N_states
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print *, 'energy = ',CI_energy(i)
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|
@ -214,7 +214,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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occ_hole_tmp)
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||||
$omp_end_parallel
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||||
$finalization
|
||||
abort_here = abort_all
|
||||
end
|
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|
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subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters )
|
||||
@ -344,7 +343,9 @@ subroutine $subroutine($params_main)
|
||||
|
||||
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
|
||||
integer :: i_generator, k
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double precision :: wall_0, wall_1, wall_2
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||||
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||||
call wall_time(wall_1)
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||||
do i_generator=1,N_det_generators
|
||||
call $subroutine_diexc(psi_generators(1,1,i_generator), &
|
||||
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
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||||
@ -359,6 +360,12 @@ subroutine $subroutine($params_main)
|
||||
if (abort_here) then
|
||||
exit
|
||||
endif
|
||||
call wall_time(wall_2)
|
||||
$printout_always
|
||||
if (wall_2 - wall_0 > 2.d0) then
|
||||
wall_0 = wall_2
|
||||
$printout_now
|
||||
endif
|
||||
enddo
|
||||
|
||||
$copy_buffer
|
||||
|
@ -77,10 +77,10 @@ Documentation
|
||||
`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
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L381>`_
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L371>`_
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
|
||||
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>`_
|
||||
@ -127,7 +127,7 @@ Documentation
|
||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
|
||||
Max number of Davidson sizes
|
||||
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L372>`_
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
|
||||
@ -207,7 +207,9 @@ Documentation
|
||||
.br
|
||||
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#L101>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
.br
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
@ -216,7 +218,16 @@ Documentation
|
||||
.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#L193>`_
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L233>`_
|
||||
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#L332>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
@ -252,6 +263,9 @@ Documentation
|
||||
s1,s2 : Spins (1:alpha, 2:beta)
|
||||
degree : Degree of excitation
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_
|
||||
.br
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
@ -299,6 +313,9 @@ Documentation
|
||||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
|
||||
H matrix on the basis of the slater deter;inants defined by psi_det
|
||||
|
||||
|
@ -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 :: cpu, wall
|
||||
|
||||
PROVIDE N_con_int det_connections
|
||||
|
||||
call write_time(iunit)
|
||||
call wall_time(wall)
|
||||
call cpu_time(cpu)
|
||||
|
@ -32,7 +32,9 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
do i=1,sze
|
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degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
|
||||
+ popcnt( xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
@ -46,7 +48,9 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
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
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
@ -62,7 +66,9 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
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
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
@ -91,6 +97,139 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
||||
idx(0) = l-1
|
||||
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,k,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-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,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 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else if (Nint==2) 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-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||
popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,2,j), key2(2,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
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-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,j), key2(1,2))) + &
|
||||
popcnt(xor( key1(2,1,j), key2(2,1))) + &
|
||||
popcnt(xor( key1(2,2,j), key2(2,2))) + &
|
||||
popcnt(xor( key1(3,1,j), key2(3,1))) + &
|
||||
popcnt(xor( key1(3,2,j), key2(3,2)))
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
!DIR$ LOOP COUNT (1000)
|
||||
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-1,11) + ishft(trailz(itmp),5)
|
||||
do j = j_start+1, min(j_start+32,i-1)
|
||||
degree_x2 = 0
|
||||
!DEC$ LOOP COUNT MIN(4)
|
||||
do k=1,Nint
|
||||
degree_x2 = degree_x2+ popcnt(xor( key1(k,1,j), key2(k,1))) +&
|
||||
popcnt(xor( key1(k,2,j), key2(k,2)))
|
||||
if (degree_x2 > 4) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
idx(l) = j
|
||||
l = l+1
|
||||
endif
|
||||
enddo
|
||||
itmp = iand(itmp-1_8,itmp)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
@ -123,12 +262,12 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
do i=1,sze
|
||||
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||
popcnt(xor( key1(1,2,i), key2(1,2)))
|
||||
if (degree_x2 < 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==2) then
|
||||
@ -139,12 +278,12 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
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
|
||||
if(degree_x2 .ne. 0)then
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else if (Nint==3) then
|
||||
@ -157,12 +296,12 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
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
|
||||
if(degree_x2 .ne. 0)then
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
@ -178,12 +317,12 @@ subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (degree_x2 <= 5) then
|
||||
if(degree_x2 .ne. 0)then
|
||||
if (degree_x2 > 4) then
|
||||
cycle
|
||||
else if(degree_x2 .ne. 0)then
|
||||
idx(l) = i
|
||||
l = l+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
@ -503,7 +503,7 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
|
||||
double precision :: hij
|
||||
integer :: idx(0:Ndet)
|
||||
BEGIN_DOC
|
||||
! <key|H|psi> for the various Nstate
|
||||
! <key|H|psi> for the various Nstates
|
||||
END_DOC
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
@ -864,12 +864,15 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
Vt = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,n
|
||||
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
idx(0) = i
|
||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
@ -884,3 +887,47 @@ end
|
||||
|
||||
|
||||
|
||||
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,-11)
|
||||
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
|
||||
integer, allocatable :: idx(:)
|
||||
!$OMP PARALLEL DEFAULT (NONE) &
|
||||
!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections) &
|
||||
!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
|
||||
allocate (idx(0:N_det))
|
||||
!$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-1,11)
|
||||
do j_l = j_k,min(j_k+2047,N_det), 32
|
||||
do j = j_l+1,min(j_l+32,i)
|
||||
!DIR$ FORCEINLINE
|
||||
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,-5)) )
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP ENDDO
|
||||
deallocate(idx)
|
||||
!$OMP ENDPARALLEL
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user