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Merge branch 'master' of github.com:LCPQ/quantum_package

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This commit is contained in:
Manu 2014-05-31 11:35:58 +02:00
commit 6d53e77423
8 changed files with 275 additions and 32 deletions
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28
scripts/generate_h_apply.py
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@ -17,6 +17,8 @@ copy_buffer
finalization
generate_psi_guess
init_thread
printout_now
printout_always
deinit_thread
""".split()
@ -84,6 +86,8 @@ class H_apply(object):
s[k] = ""
s["size_max"] = str(1024*128)
s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
s["printout_now"] = """write(output_Dets,*) &
100.*float(i_generator)/float(N_det_generators), '% in ', wall_2-wall_1, 's'"""
self.data = s
def __setitem__(self,key,value):
@ -154,14 +158,38 @@ class H_apply(object):
double precision, intent(inout):: pt2(N_st)
double precision, intent(inout):: norm_pert(N_st)
double precision, intent(inout):: H_pert_diag(N_st)
double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref
do k=1,N_st
pt2(k) = 0.d0
norm_pert(k) = 0.d0
H_pert_diag(k) = 0.d0
norm_psi(k) = 0.d0
delta_pt2(k) = 0.d0
pt2_old(k) = 0.d0
enddo
write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
write(output_Dets,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
'============', '========', '=========', '=========', '=========', &
'========='
"""
self.data["printout_always"] = """
do k=1,N_st
norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
delta_pt2(k) = pt2(k) - pt2_old(k)
enddo
"""
self.data["printout_now"] = """
do k=1,N_st
write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') &
i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
pt2(k)/norm_psi(k), &
wall_2-wall_1
pt2_old(k) = pt2(k)
enddo
"""
if self.openmp:
self.data["omp_parallel"] += """&
!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &

3
src/CISD/cisd.irp.f
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@ -5,6 +5,9 @@ program cisd
print *, 'HF = ', HF_energy
print *, 'N_states = ', N_states
call H_apply_cisd
! do i=1,N_det
! print '(100(X,O32))', det_connections(:,i)
! enddo
print *, 'N_det = ', N_det
do i = 1,N_states
print *, 'energy = ',CI_energy(i)

9
src/Dets/H_apply_template.f
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@ -214,7 +214,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
occ_hole_tmp)
$omp_end_parallel
$finalization
abort_here = abort_all
end
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
double precision :: wall_0, wall_1, wall_2
call wall_time(wall_1)
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), &
@ -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

27
src/Dets/README.rst
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@ -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

2
src/Dets/davidson.irp.f
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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 :: cpu, wall
PROVIDE N_con_int det_connections
call write_time(iunit)
call wall_time(wall)
call cpu_time(cpu)

181
src/Dets/filter_connected.irp.f
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@ -32,7 +32,9 @@ subroutine filter_connected(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 > 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
@ -123,11 +262,11 @@ 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
idx(l) = i
l = l+1
endif
if (degree_x2 > 4) then
cycle
else if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
enddo
@ -139,11 +278,11 @@ 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
idx(l) = i
l = l+1
endif
if (degree_x2 > 4) then
cycle
else if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
enddo
@ -157,11 +296,11 @@ 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
idx(l) = i
l = l+1
endif
if (degree_x2 > 4) then
cycle
else if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
enddo
@ -178,11 +317,11 @@ 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

57
src/Dets/slater_rules.irp.f
View File

@ -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
!$OMP DO SCHEDULE(guided)
do i=1,n
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
idx(0) = i
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
endif
enddo
enddo
!$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

0
src/Perturbation/pert_sc2.irp.f → src/Perturbation/pert_sc2.irp.f.BROKEN
View File