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This commit is contained in:
Anthony Scemama 2014-05-17 14:20:55 +02:00
parent 13ee3531ee
commit 80f863ef3a
14 changed files with 683 additions and 238 deletions
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63
scripts/generate_h_apply.py
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@ -14,10 +14,17 @@ keys_work
finalization
""".split()
def new_dict(openmp=True):
s ={}
class H_apply(object):
def __init__(self,sub,openmp=True):
s = {}
for k in keywords:
s[k] = ""
s["subroutine"] = "H_apply_%s"%(sub)
self.openmp = openmp
if openmp:
s["subroutine"] += "_OpenMP"
self.perturbation = None
#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
@ -29,7 +36,7 @@ def new_dict(openmp=True):
!$OMP N_elec_in_key_hole_2,ia_ja_pairs) &
!$OMP SHARED(key_in,N_int,elec_num_tab, &
!$OMP hole_1, particl_1, hole_2, particl_2, &
!$OMP lck,thresh,elec_alpha_num,E_ref)"""
!$OMP lck,thresh,elec_alpha_num)"""
s["omp_init_lock"] = "call omp_init_lock(lck)"
s["omp_set_lock"] = "call omp_set_lock(lck)"
s["omp_unset_lock"] = "call omp_unset_lock(lck)"
@ -50,16 +57,54 @@ def new_dict(openmp=True):
s["set_i_H_j_threshold"] = """
thresh = H_apply_threshold
"""
return s
self.data = s
def __setitem__(self,key,value):
self.data[key] = value
def __getitem__(self,key):
return self.data[key]
def create_h_apply(s):
def __repr__(self):
buffer = template
for key in s:
buffer = buffer.replace('$'+key, s[key])
print buffer
for key,value in self.data.items():
buffer = buffer.replace('$'+key, value)
return buffer
def set_perturbation(self,pert):
self.perturbation = pert
if pert is not None:
self.data["parameters"] = ",sum_e_2_pert_in,sum_norm_pert_in,sum_H_pert_diag_in,N_st,Nint"
self.data["declarations"] = """
integer, intent(in) :: N_st,Nint
double precision, intent(inout) :: sum_e_2_pert_in(N_st)
double precision, intent(inout) :: sum_norm_pert_in(N_st)
double precision, intent(inout) :: sum_H_pert_diag_in
double precision :: sum_e_2_pert(N_st)
double precision :: sum_norm_pert(N_st)
double precision :: sum_H_pert_diag
"""
self.data["size_max"] = "256"
self.data["initialization"] = """
E_ref = diag_H_mat_elem(key_in,N_int)
sum_e_2_pert = sum_e_2_pert_in
sum_norm_pert = sum_norm_pert_in
sum_H_pert_diag = sum_H_pert_diag_in
"""
self.data["keys_work"] += """
call perturb_buffer_%s(keys_out,key_idx,sum_e_2_pert, &
sum_norm_pert,sum_H_pert_diag,N_st,Nint)
"""%(pert,)
self.data["finalization"] = """
sum_e_2_pert_in = sum_e_2_pert
sum_norm_pert_in = sum_norm_pert
sum_H_pert_diag_in = sum_H_pert_diag
"""
if self.openmp:
self.data["omp_test_lock"] = ".False."
self.data["omp_parallel"] += """&
!$OMP SHARED(N_st) &
!$OMP REDUCTION(+:sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""

26
scripts/perturbation.py Executable file
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@ -0,0 +1,26 @@
#!/usr/bin/env python
import os
Pert_dir = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/"
perturbations = []
for filename in filter(lambda x: x.endswith(".irp.f"), os.listdir(Pert_dir)):
filename = Pert_dir+filename
file = open(filename,'r')
lines = file.readlines()
file.close()
for line in lines:
buffer = line.lower().lstrip().split()
if len(buffer) > 1:
if buffer[0] == "subroutine" and buffer[1].startswith("pt2_"):
p = (buffer[1].split('(')[0])[4:]
perturbations.append( p )
if __name__ == '__main__':
print 'Perturbations:'
for k in perturbations:
print '* ', k

10
src/CISD/H_apply.irp.f
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@ -54,14 +54,14 @@ subroutine H_apply_cisd
particle_mask(:,1) = iand(not(HF_bitmask(:,1)),full_ijkl_bitmask(:,1))
particle_mask(:,2) = iand(not(HF_bitmask(:,2)),full_ijkl_bitmask(:,2))
call H_apply_cisd_monoexc(HF_bitmask, &
call H_apply_cisd_OpenMP_monoexc(HF_bitmask, &
hole_mask, particle_mask)
call H_apply_cisd_diexc(HF_bitmask, &
call H_apply_cisd_OpenMP_diexc(HF_bitmask, &
hole_mask, particle_mask, &
hole_mask, particle_mask )
call copy_H_apply_buffer_to_wf
call copy_h_apply_buffer_to_wf
end

3
src/CISD/cisd.irp.f
View File

@ -3,6 +3,9 @@ program cisd
integer :: i,k
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
PROVIDE ref_bitmask_energy
double precision :: pt2(10), norm_pert(10), H_pert_diag
call H_apply_cisd
allocate(eigvalues(n_states),eigvectors(n_det,n_states))
print *, 'N_det = ', N_det

12
src/CISD/h_apply.py
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@ -1,11 +1,11 @@
#!/usr/bin/env python
import generate_h_apply
from generate_h_apply import *
# H_apply
s = generate_h_apply.new_dict(openmp=True)
s["subroutine"] = "H_apply_cisd"
s["keys_work"] = "call fill_H_apply_buffer_cisd(key_idx,keys_out,N_int)"
generate_h_apply.create_h_apply(s)
s = H_apply("cisd",openmp=True)
s["keys_work"] += """
call fill_H_apply_buffer_cisd(key_idx,keys_out,N_int)
"""
print s

18
src/Dets/H_apply_template.f
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@ -2,6 +2,11 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
use omp_lib
use bitmasks
implicit none
BEGIN_DOC
! Generate all double excitations of key_in using the bit masks of holes and
! particles.
! Assume N_int is already provided.
END_DOC
$declarations
integer(omp_lock_kind) :: lck
integer(bit_kind),intent(in) :: key_in(N_int,2)
@ -24,7 +29,7 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
integer,parameter :: size_max = $size_max
double precision :: hij_elec, mo_bielec_integral, thresh
integer, allocatable :: ia_ja_pairs(:,:,:)
double precision :: diag_H_mat_elem, E_ref
double precision :: diag_H_mat_elem
PROVIDE mo_integrals_map ref_bitmask_energy
PROVIDE mo_bielec_integrals_in_map
@ -34,8 +39,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parame
$omp_init_lock
E_ref = diag_H_mat_elem(key_in,N_int)
$initialization
$omp_parallel
@ -233,6 +236,11 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
use omp_lib
use bitmasks
implicit none
BEGIN_DOC
! Generate all single excitations of key_in using the bit masks of holes and
! particles.
! Assume N_int is already provided.
END_DOC
$declarations
integer(omp_lock_kind) :: lck
integer(bit_kind),intent(in) :: key_in(N_int,2)
@ -255,7 +263,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
integer,parameter :: size_max = $size_max
double precision :: hij_elec, thresh
integer, allocatable :: ia_ja_pairs(:,:,:)
double precision :: diag_H_mat_elem, E_ref
double precision :: diag_H_mat_elem
PROVIDE mo_integrals_map ref_bitmask_energy
PROVIDE mo_bielec_integrals_in_map
@ -265,8 +273,6 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1 $parameters )
$omp_init_lock
E_ref = diag_H_mat_elem(key_in,N_int)
$initialization
$omp_parallel

18
src/Dets/README.rst
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@ -135,10 +135,10 @@ Documentation
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
Returns <S^2>
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L840>`_
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L666>`_
Needed for diag_H_mat_elem
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L885>`_
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L711>`_
Needed for diag_H_mat_elem
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
@ -148,15 +148,9 @@ Documentation
s1,s2 : Spins (1:alpha, 2:beta)
degree : Degree of excitation
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L778>`_
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L604>`_
Computes <i|H|i>
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L603>`_
Filters out the determinants that are not connected by H
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L687>`_
Undocumented
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
Returns the two excitation operators between two doubly excited determinants and the phase
@ -172,10 +166,10 @@ Documentation
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
Returns the excitation operator between two singly excited determinants and the phase
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L933>`_
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L759>`_
Returns a list of occupation numbers from a bitstring
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L949>`_
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L775>`_
Computes v_0 = H|u_0>
.br
n : number of determinants
@ -185,7 +179,7 @@ Documentation
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
Returns <i|H|j> where i and j are determinants
`i_h_psim <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
Undocumented
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_

254
src/Dets/connected_to_ref.irp.f Normal file
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@ -0,0 +1,254 @@
integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet,thresh)
use bitmasks
implicit none
integer, intent(in) :: Nint, N_past_in, Ndet
integer(bit_kind), intent(in) :: keys(ishft(Nint,-1),2,Ndet)
integer(bit_kind), intent(in) :: key(ishft(Nint,-1),2)
double precision, intent(in) :: thresh
integer :: N_past
integer :: i, l
integer :: degree_x2
logical :: det_is_not_or_may_be_in_ref, t
double precision :: hij_elec
! output : 0 : not connected
! i : connected to determinant i of the past
! -i : is the ith determinant of the refernce wf keys
ASSERT (Nint == N_int)
connected_to_ref = 0
N_past = max(1,N_past_in)
if (Nint == 1) then
do i=N_past-1,1,-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
cycle
else
call i_H_j(keys(1,1,i),key,N_int,hij_elec)
if(dabs(hij_elec).lt.thresh)cycle
connected_to_ref = i
return
endif
enddo
!DIR$ FORCEINLINE
t = det_is_not_or_may_be_in_ref(key,N_int)
if ( t ) then
return
endif
do i=N_past,Ndet
if ( (key(1,1) /= keys(1,1,i)).or. &
(key(1,2) /= keys(1,2,i)) ) then
cycle
endif
connected_to_ref = -i
return
enddo
return
else if (Nint==2) then
do i=N_past-1,1,-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i))) + &
popcnt(xor( key(2,1), keys(2,1,i))) + &
popcnt(xor( key(2,2), keys(2,2,i)))
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
cycle
else
call i_H_j(keys(1,1,i),key,N_int,hij_elec)
if(dabs(hij_elec).lt.thresh)cycle
connected_to_ref = i
return
endif
enddo
!DIR$ FORCEINLINE
t = det_is_not_or_may_be_in_ref(key,N_int)
if ( t ) then
return
endif
!DIR$ LOOP COUNT (1000)
do i=N_past+1,Ndet
if ( (key(1,1) /= keys(1,1,i)).or. &
(key(1,2) /= keys(1,2,i)).or. &
(key(2,1) /= keys(2,1,i)).or. &
(key(2,2) /= keys(2,2,i)) ) then
cycle
endif
connected_to_ref = -i
return
enddo
return
else if (Nint==3) then
do i=N_past-1,1,-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i))) + &
popcnt(xor( key(2,1), keys(2,1,i))) + &
popcnt(xor( key(2,2), keys(2,2,i))) + &
popcnt(xor( key(3,1), keys(3,1,i))) + &
popcnt(xor( key(3,2), keys(3,2,i)))
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
cycle
else
call i_H_j(keys(1,1,i),key,N_int,hij_elec)
if(dabs(hij_elec).lt.thresh)cycle
connected_to_ref = i
return
endif
enddo
!DIR$ FORCEINLINE
t = det_is_not_or_may_be_in_ref(key,N_int)
if ( t ) then
return
endif
do i=N_past+1,Ndet
if ( (key(1,1) /= keys(1,1,i)).or. &
(key(1,2) /= keys(1,2,i)).or. &
(key(2,1) /= keys(2,1,i)).or. &
(key(2,2) /= keys(2,2,i)).or. &
(key(3,1) /= keys(3,1,i)).or. &
(key(3,2) /= keys(3,2,i)) ) then
cycle
endif
connected_to_ref = -i
return
enddo
return
else
do i=N_past-1,1,-1
degree_x2 = popcnt(xor( key(1,1), keys(1,1,i))) + &
popcnt(xor( key(1,2), keys(1,2,i)))
!DEC$ LOOP COUNT MIN(3)
do l=2,Nint
degree_x2 = degree_x2 + popcnt(xor( key(l,1), keys(l,1,i))) + &
popcnt(xor( key(l,2), keys(l,2,i)))
enddo
if(degree_x2 == 0)then
connected_to_ref = -i
return
endif
if (degree_x2 > 5) then
cycle
else
call i_H_j(keys(1,1,i),key,N_int,hij_elec)
if(dabs(hij_elec).lt.thresh)cycle
connected_to_ref = i
return
endif
enddo
!DIR$ FORCEINLINE
t = det_is_not_or_may_be_in_ref(key,N_int)
if ( t ) then
return
endif
do i=N_past+1,Ndet
if ( (key(1,1) /= keys(1,1,i)).or. &
(key(1,2) /= keys(1,2,i)) ) then
cycle
else
connected_to_ref = -1
!DEC$ LOOP COUNT MIN(3)
do l=2,Nint
if ( (key(l,1) /= keys(l,1,i)).or. &
(key(l,2) /= keys(l,2,i)) ) then
connected_to_ref = 0
exit
endif
enddo
if (connected_to_ref /= 0) then
return
endif
endif
enddo
endif
end
logical function det_is_not_or_may_be_in_ref(key,Nint)
implicit none
! If true, det is not in ref
! If false, det may be in ref
integer, intent(in) :: key(Nint,2), Nint
integer :: key_int
integer*1 :: key_short(4)
!DIR$ ATTRIBUTES ALIGN : 32 :: key_short
equivalence (key_int,key_short)
integer :: i, ispin
det_is_not_or_may_be_in_ref = .False.
do ispin=1,2
do i=1,Nint
key_int = key(i,ispin)
if ( &
key_pattern_not_in_ref(key_short(1), i, ispin) &
.or.key_pattern_not_in_ref(key_short(2), i, ispin) &
.or.key_pattern_not_in_ref(key_short(3), i, ispin) &
.or.key_pattern_not_in_ref(key_short(4), i, ispin) &
) then
det_is_not_or_may_be_in_ref = .True.
return
endif
enddo
enddo
end
BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]
implicit none
BEGIN_DOC
! Min and max values of the integers of the keys of the reference
END_DOC
integer :: i, j, ispin
integer :: key
integer*1 :: key_short(4)
equivalence (key,key_short)
integer :: idx
key_pattern_not_in_ref = .True.
do j=1,N_det
do ispin=1,2
do i=1,N_int
key = psi_det(i,ispin,j)
key_pattern_not_in_ref( key_short(1), i, ispin ) = .False.
key_pattern_not_in_ref( key_short(2), i, ispin ) = .False.
key_pattern_not_in_ref( key_short(3), i, ispin ) = .False.
key_pattern_not_in_ref( key_short(4), i, ispin ) = .False.
enddo
enddo
enddo
END_PROVIDER

12
src/Dets/davidson.irp.f
View File

@ -133,7 +133,6 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
!$OMP END PARALLEL
do iter=1,davidson_sze_max-1
print *, 'iter = ',iter
! print *, '***************'
! do i=1,iter
@ -174,7 +173,6 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
! -------------
call lapack_diag(lambda,y,h,N_st*davidson_sze_max,N_st*iter)
print *, lambda(1:4)
! Express eigenvectors of h in the determinant basis
! --------------------------------------------------
@ -203,13 +201,11 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint)
enddo
residual_norm(k) = u_dot_u(R(1,k),sze)
enddo
print *, 'Lambda'
print *, lambda(1:N_st) + nuclear_repulsion
print *, 'Residual_norm'
print *, residual_norm(1:N_st)
print *, ''
print '(I3,15(F16.8,x))', iter, lambda(1:N_st) + nuclear_repulsion
print '(3x,15(E16.5,x))', residual_norm(1:N_st)
converged = maxval(residual_norm) < 1.d-5
converged = maxval(residual_norm) < 1.d-10
if (converged) then
exit
endif

174
src/Dets/filter_connected.irp.f Normal file
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@ -0,0 +1,174 @@
subroutine filter_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Filters out the determinants that are not connected by H
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
+ popcnt( xor( key1(1,2,i), key2(1,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
idx(l) = i
l = l+1
endif
enddo
endif
idx(0) = l-1
end
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
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,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze > 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
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
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do l=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
popcnt(xor( key1(l,2,i), key2(l,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
endif
enddo
endif
idx(0) = l-1
end

211
src/Dets/slater_rules.irp.f
View File

@ -488,7 +488,7 @@ end
subroutine i_H_psim(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks
implicit none
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
@ -600,180 +600,6 @@ end
subroutine filter_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Filters out the determinants that are not connected by H
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze > 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
idx(l) = i
l = l+1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
idx(l) = i
l = l+1
endif
enddo
endif
idx(0) = l-1
end
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
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,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze > 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
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
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 < 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DEC$ LOOP COUNT MIN(4)
do l=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(l,1,i), key2(l,1))) +&
popcnt(xor( key1(l,2,i), key2(l,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
if(degree_x2 .ne. 0)then
idx(l) = i
l = l+1
endif
endif
enddo
endif
idx(0) = l-1
end
double precision function diag_H_mat_elem(det_in,Nint)
implicit none
@ -963,6 +789,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
integer, allocatable :: idx(:)
double precision :: hij
double precision, allocatable :: vt(:)
integer :: i,j,k,l, jj
integer :: i0, j0
ASSERT (Nint > 0)
@ -971,32 +798,34 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
PROVIDE ref_bitmask_energy
integer, parameter :: block_size = 157
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,j,k,idx,jj) SHARED(n,H_jj,u_0,keys_tmp,Nint)&
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) SHARED(n,H_jj,u_0,keys_tmp,Nint)&
!$OMP SHARED(v_0)
allocate(idx(0:block_size))
!$OMP DO SCHEDULE(static)
do i=1,n
v_0(i) = H_jj(i) * u_0(i)
enddo
!$OMP END DO
allocate(idx(0:n), vt(n))
Vt = 0.d0
!$OMP DO SCHEDULE(guided)
do i0=1,n,block_size
do j0=1,n,block_size
do i=i0,min(i0+block_size-1,n)
call filter_connected(keys_tmp(1,1,j0),keys_tmp(1,1,i),Nint,min(block_size,i-j0+1),idx)
do i=1,n
call filter_connected(keys_tmp(1,1,1),keys_tmp(1,1,i),Nint,i-1,idx)
do jj=1,idx(0)
j = idx(jj)+j0-1
if ( (j<i).and.(dabs(u_0(j)) > 1.d-8)) then
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
v_0(i) = v_0(i) + hij*u_0(j)
v_0(j) = v_0(j) + hij*u_0(i)
endif
j = idx(jj)
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
vt (i) = vt (i) + hij*u_0(j)
vt (j) = vt (j) + hij*u_0(i)
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
deallocate(idx)
!$OMP END DO
!$OMP CRITICAL
do i=1,n
v_0(i) = v_0(i) + vt(i)
enddo
!$OMP END CRITICAL
deallocate(idx,vt)
!$OMP END PARALLEL
end

2
src/NEEDED_MODULES
View File

@ -1 +1 @@
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation

105
src/Perturbation/README.rst Normal file
View File

@ -0,0 +1,105 @@
===================
Perturbation Module
===================
All subroutines in `*.irp.f` starting with ``pt2_`` in the current directory are
perturbation computed using the routine ``i_H_psi``. Other cases are not allowed.
The arguments of the ``pt2_`` are always:
subroutine pt2_...( &
psi_ref, &
psi_ref_coefs, &
E_refs, &
det_pert, &
c_pert, &
e_2_pert, &
H_pert_diag, &
Nint, &
ndet, &
n_st )
integer, intent(in) :: Nint,ndet,n_st
integer(bit_kind), intent(in) :: psi_ref(Nint,2,ndet)
double precision , intent(in) :: psi_ref_coefs(ndet,n_st)
double precision , intent(in) :: E_refs(n_st)
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag
psi_ref
bitstring of the determinants present in the various n_st states
psi_ref_coefs
coefficients of the determinants on the various n_st states
E_refs
Energy of the various n_st states
det_pert
Perturber determinant
c_pert
Pertrubative coefficients for the various states
e_2_pert
Perturbative energetic contribution for the various states
H_pert_diag
Diagonal H matrix element of the perturber
Nint
Should be equal to N_int
Ndet
Number of determinants `i` in Psi on which we apply <det_pert|Hi>
N_st
Number of states
Assumptions
===========
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* This is not allowed:
subroutine &
pt2_....
Documentation
=============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_

13
src/Perturbation/perturbation.irp.f Normal file
View File

@ -0,0 +1,13 @@
BEGIN_SHELL [ /usr/bin/env python ]
from perturbation import perturbations
import os
filename = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/perturbation_template.f"
file = open(filename,'r')
template = file.read()
file.close()
for p in perturbations:
print template.replace("$PERT",p)
END_SHELL