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Extended template for pt2

This commit is contained in:
Anthony Scemama 2015-11-24 11:40:49 +01:00
parent 2a5cb23fd9
commit 6cf3dcca0b
5 changed files with 212 additions and 246 deletions
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214
plugins/Perturbation/pert_sc2.irp.f
View File

@ -1,166 +1,3 @@
subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,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(N_st)
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
enddo
if(degree==4)then
! <psi|delta_H|psi>
e_2_pert_fonda = e_2_pert(1)
H_pert_diag(1) = e_2_pert(1) * c_pert(1) * c_pert(1)
do i = 1, N_st
do j = 1, idx_repeat(0)
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
enddo
enddo
endif
end
subroutine pt2_epstein_nesbet_SC2_no_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,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(N_st)
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
end
double precision function repeat_all_e_corr(key_in)
implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2)
@ -190,54 +27,3 @@ double precision function repeat_all_e_corr(key_in)
end
subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
use bitmasks
implicit none
integer, intent(in) :: Nint,ndet,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(N_st)
double precision :: i_H_psi_array(N_st)
integer, intent(in) :: N_minilist
integer, intent(in) :: idx_minilist(0:N_det_selectors)
integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors)
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states, but with the CISD_SC2 energies and coefficients
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: diag_H_mat_elem, h
PROVIDE selection_criterion
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
H_pert_diag(i) = h
endif
enddo
end

34
plugins/Perturbation/perturbation.template.f
View File

@ -43,24 +43,8 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
end if
buffer_loop : do i = 1,buffer_size
do i=1,buffer_size
! do k=1,N_minilist_gen
! ex = 0
! do ni=1,Nint
! ex += popcnt(xor(minilist_gen(ni,1,k), buffer(ni,1,i))) + popcnt(xor(minilist_gen(ni,2,k), buffer(ni,2,i)))
! end do
! if(ex <= 4) then
! cycle buffer_loop
! end if
! end do
! c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
!
! if (c_ref /= 0) then
! cycle
! endif
if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
cycle
end if
@ -71,20 +55,18 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer :: degree
call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
! call pt2_$PERT(buffer(1,1,i), &
! c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st,minilist,idx_minilist)
call pt2_$PERT(buffer(1,1,i), &
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
do k = 1,N_st
e_2_pert_buffer(k,i) = e_2_pert(k)
coef_pert_buffer(k,i) = c_pert(k)
sum_norm_pert(k) += c_pert(k) * c_pert(k)
sum_e_2_pert(k) += e_2_pert(k)
sum_H_pert_diag(k) += H_pert_diag(k)
e_2_pert_buffer(k,i) = e_2_pert(k)
coef_pert_buffer(k,i) = c_pert(k)
sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
enddo
enddo buffer_loop
enddo
end

199
plugins/Perturbation/pt2_equations.irp.f
View File

@ -143,6 +143,202 @@ subroutine pt2_moller_plesset ($arguments)
enddo
end
subroutine pt2_epstein_nesbet_SC2_projected ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
degree = popcnt(xor( ref_bitmask(1,1), det_pert(1,1))) + &
popcnt(xor( ref_bitmask(1,2), det_pert(1,2)))
!DEC$ NOUNROLL
do l=2,Nint
degree = degree+ popcnt(xor( ref_bitmask(l,1), det_pert(l,1))) + &
popcnt(xor( ref_bitmask(l,2), det_pert(l,2)))
enddo
if(degree==4)then
! <psi|delta_H|psi>
e_2_pert_fonda = e_2_pert(1)
H_pert_diag(1) = e_2_pert(1) * c_pert(1) * c_pert(1)
do i = 1, N_st
do j = 1, idx_repeat(0)
e_2_pert(i) += e_2_pert_fonda * psi_selectors_coef(idx_repeat(j),i) * psi_selectors_coef(idx_repeat(j),i)
enddo
enddo
endif
end
subroutine pt2_epstein_nesbet_SC2_no_projected ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states,
!
! but with the correction in the denominator
!
! comming from the interaction of that determinant with all the others determinants
!
! that can be repeated by repeating all the double excitations
!
! : you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
!
! that could be repeated to this determinant.
!
! In addition, for the perturbative energetic contribution you have the standard second order
!
! e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
!
! and also the purely projected contribution
!
! H_pert_diag = <HF|H|det_pert> c_pert
END_DOC
double precision :: i_H_psi_array(N_st)
integer :: idx_repeat(0:ndet)
integer :: i,j,degree,l
double precision :: diag_H_mat_elem,accu_e_corr,hij,h0j,h,delta_E
double precision :: repeat_all_e_corr,accu_e_corr_tmp,e_2_pert_fonda
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
call i_H_psi_SC2(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array,idx_repeat)
accu_e_corr = 0.d0
!$IVDEP
do i = 1, idx_repeat(0)
accu_e_corr = accu_e_corr + E_corr_per_selectors(idx_repeat(i))
enddo
h = diag_H_mat_elem(det_pert,Nint) + accu_e_corr
delta_E = 1.d0/(CI_SC2_electronic_energy(1) - h)
c_pert(1) = i_H_psi_array(1) /(CI_SC2_electronic_energy(1) - h)
e_2_pert(1) = i_H_psi_array(1) * c_pert(1)
do i =2,N_st
H_pert_diag(i) = h
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo
end
subroutine pt2_epstein_nesbet_sc2 ($arguments)
use bitmasks
implicit none
$declarations
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
!
! for the various N_st states, but with the CISD_SC2 energies and coefficients
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
!
END_DOC
integer :: i,j
double precision :: i_H_psi_array(N_st)
double precision :: diag_H_mat_elem, h
PROVIDE selection_criterion
ASSERT (Nint == N_int)
ASSERT (Nint > 0)
!call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
h = diag_H_mat_elem(det_pert,Nint)
do i =1,N_st
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
H_pert_diag(i) = h*c_pert(i)*c_pert(i)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
else
c_pert(i) = -1.d0
e_2_pert(i) = -dabs(i_H_psi_array(i))
H_pert_diag(i) = h
endif
enddo
end
SUBST [ arguments, declarations ]
det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
@ -162,3 +358,6 @@ det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_mini
END_TEMPLATE
! Note : If the arguments are changed here, they should also be changed accordingly in
! the perturbation.template.f file.

9
scripts/generate_h_apply.py
View File

@ -131,10 +131,10 @@ class H_apply(object):
def filter_vvvv_excitation(self):
self["filter_vvvv_excitation"] = """
key_union_hole_part = 0_bit_kind
call set_bite_to_integer(i_a,key_union_hole_part,N_int)
call set_bite_to_integer(j_a,key_union_hole_part,N_int)
call set_bite_to_integer(i_b,key_union_hole_part,N_int)
call set_bite_to_integer(j_b,key_union_hole_part,N_int)
call set_bit_to_integer(i_a,key_union_hole_part,N_int)
call set_bit_to_integer(j_a,key_union_hole_part,N_int)
call set_bit_to_integer(i_b,key_union_hole_part,N_int)
call set_bit_to_integer(j_b,key_union_hole_part,N_int)
do jtest_vvvv = 1, N_int
if(iand(key_union_hole_part(jtest_vvvv),virt_bitmask(jtest_vvvv,1).ne.key_union_hole_part(jtest_vvvv)))then
b_cycle = .False.
@ -157,7 +157,6 @@ class H_apply(object):
def set_filter_2h_2p(self):
self["filter2h2p"] = """
! ! DIR$ FORCEINLINE
if (is_a_two_holes_two_particles(key)) cycle
"""

2
src/Determinants/create_excitations.irp.f
View File

@ -35,7 +35,7 @@ subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
endif
end
subroutine set_bite_to_integer(i_physical,key,Nint)
subroutine set_bit_to_integer(i_physical,key,Nint)
use bitmasks
implicit none
integer, intent(in) :: i_physical,Nint