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beginning to make work

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This commit is contained in:
Emmanuel Giner 2019-07-08 13:13:48 +02:00
parent 53eb7f5531
commit e7834fa7c5
5 changed files with 219 additions and 34 deletions
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29
src/casscf/test_pert_2rdm.irp.f Normal file
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@ -0,0 +1,29 @@
program test_pert_2rdm
implicit none
read_wf = .True.
touch read_wf
call get_pert_2rdm
integer :: i,j,k,l,ii,jj,kk,ll
double precision :: accu , get_two_e_integral, integral
accu = 0.d0
print*,'n_orb_pert_rdm = ',n_orb_pert_rdm
do ii = 1, n_orb_pert_rdm
i = list_orb_pert_rdm(ii)
do jj = 1, n_orb_pert_rdm
j = list_orb_pert_rdm(jj)
do kk = 1, n_orb_pert_rdm
k= list_orb_pert_rdm(kk)
do ll = 1, n_orb_pert_rdm
l = list_orb_pert_rdm(ll)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
! if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
! print*,i,j,k,l
! print*,pert_2rdm_provider(ii,jj,kk,ll) * integral,pert_2rdm_provider(ii,jj,kk,ll), pert_2rdm_provider(ii,jj,kk,ll), integral
! endif
accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu
end

0
src/cipsi/lock_2rdm.irp.f Normal file
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21
src/cipsi/pert_rdm_providers.irp.f
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@ -1,5 +1,12 @@
use bitmasks
use omp_lib
BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
use f77_zmq
implicit none
call omp_init_lock(pert_2rdm_lock)
END_PROVIDER
BEGIN_PROVIDER [logical , pert_2rdm ]
implicit none
@ -29,13 +36,13 @@ BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert
END_PROVIDER
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection, n_det_connection)
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection_reverse, n_det_connection)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: n_det_connection
double precision, intent(in) :: psi_coef_connection(n_det_connection,N_states)
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
integer, intent(in) :: i_generator, sp, h1, h2
double precision, intent(in) :: mat(N_states, mo_num, mo_num)
@ -136,7 +143,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
sum_e_pert = 0d0
integer :: degree
call get_excitation_degree(det,HF_bitmask,degree,N_int)
if(degree == 2)cycle
do istate=1,N_states
delta_E = E0(istate) - Hii + E_shift
alpha_h_psi = mat(istate, p1, p2)
@ -147,6 +156,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
endif
e_pert = 0.5d0 * (tmp - delta_E)
coef(istate) = e_pert / alpha_h_psi
print*,e_pert,coef,alpha_h_psi
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef(istate) * coef(istate)
@ -154,19 +164,20 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
if (weight_selection /= 5) then
! Energy selection
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
else
! Variance selection
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
endif
end do
call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, sum_e_pert)
end if
end do
end do
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
end

12
src/cipsi/selection.irp.f
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@ -249,7 +249,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer,allocatable :: tmp_array(:)
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
double precision, allocatable :: coef_fullminilist(:,:)
double precision, allocatable :: coef_fullminilist_rev(:,:)
double precision, allocatable :: mat(:,:,:)
@ -549,9 +549,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
minilist (N_int, 2, interesting(0)) )
if(pert_2rdm)then
allocate(coef_fullminilist(fullinteresting(0),N_states))
allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
do i=1,fullinteresting(0)
coef_fullminilist(i,:) = psi_coef_sorted(fullinteresting(i),:)
do j = 1, N_states
coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
enddo
enddo
endif
do i=1,fullinteresting(0)
@ -608,7 +610,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
else
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist, fullinteresting(0))
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
endif
end if
enddo
@ -616,7 +618,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
enddo
deallocate(fullminilist,minilist)
if(pert_2rdm)then
deallocate(coef_fullminilist)
deallocate(coef_fullminilist_rev)
endif
enddo
enddo

191
src/cipsi/update_2rdm.irp.f
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@ -1,12 +1,12 @@
use bitmasks
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection,n_det_connection,nkeys,keys,values,sze_buff)
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: n_det_connection,sze_buff
double precision, intent(in) :: coef(N_states)
integer(bit_kind), intent(in) :: det(N_int,2)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
double precision, intent(in) :: psi_coef_connection(n_det_connection, N_states)
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer, intent(inout) :: keys(4,sze_buff),nkeys
double precision, intent(inout) :: values(sze_buff)
integer :: i,j
@ -18,24 +18,26 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
if(degree.gt.2)cycle
contrib = 0.d0
do j = 1, N_states
contrib += state_average_weight(j) * psi_coef_connection(i,j) * phase * coef(j)
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * phase * coef(j)
enddo
! case of single excitations
if(degree == 1)then
if (nkeys+ 2 * elec_alpha_num .ge. sze_buff)then
call update_rdms(nkeys,keys,values,sze_buff)
if (nkeys + 6 * elec_alpha_num .ge. sze_buff)then
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
nkeys = 0
endif
call update_buffer_single_exc_rdm(det,psi_det_connection(1,1,i),exc,phase,contrib,nkeys,keys,values,sze_buff)
else
! case of double excitations
if (nkeys+ 4 .ge. sze_buff)then
call update_rdms(nkeys,keys,values,sze_buff)
nkeys = 0
endif
call update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
!! case of double excitations
! if (nkeys + 4 .ge. sze_buff)then
! call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
! nkeys = 0
! endif
! call update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
endif
enddo
!call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
!nkeys = 0
end
@ -49,7 +51,81 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
integer, intent(inout) :: nkeys, keys(4,sze_buff)
double precision, intent(inout):: values(sze_buff)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2),ispin,other_spin
integer :: h1,h2,p1,p2,i
call bitstring_to_list_ab(det1, occ, n_occ_ab, N_int)
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
p1 = exc(1,2,1)
ispin = 1
other_spin = 2
else
! Mono beta
h1 = exc(1,1,2)
p1 = exc(1,2,2)
ispin = 2
other_spin = 1
endif
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
!update the alpha/beta part
do i = 1, n_occ_ab(other_spin)
h2 = occ(i,other_spin)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
!update the same spin part
!do i = 1, n_occ_ab(ispin)
! h2 = occ(i,ispin)
! if(list_orb_reverse_pert_rdm(h2).lt.0)return
! h2 = list_orb_reverse_pert_rdm(h2)
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
!
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
!enddo
end
@ -60,21 +136,88 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
double precision,intent(in) :: phase, contrib
integer, intent(inout) :: nkeys, keys(4,sze_buff)
double precision, intent(inout):: values(sze_buff)
integer :: h1,h2,p1,p2
if (exc(0,1,1) == 1) then
! Double alpha/beta
h1 = exc(1,1,1)
h2 = exc(1,1,2)
p1 = exc(1,2,1)
p2 = exc(1,2,2)
! check if the orbitals involved are within the orbital range
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
if(list_orb_reverse_pert_rdm(p2).lt.0)return
p2 = list_orb_reverse_pert_rdm(p2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = p1
keys(2,nkeys) = p2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
else
if (exc(0,1,1) == 2) then
! Double alpha/alpha
h1 = exc(1,1,1)
h2 = exc(2,1,1)
p1 = exc(1,2,1)
p2 = exc(2,2,1)
else if (exc(0,1,2) == 2) then
! Double beta
h1 = exc(1,1,2)
h2 = exc(2,1,2)
p1 = exc(1,2,2)
p2 = exc(2,2,2)
endif
! check if the orbitals involved are within the orbital range
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
if(list_orb_reverse_pert_rdm(p2).lt.0)return
p2 = list_orb_reverse_pert_rdm(p2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p1
keys(4,nkeys) = p2
endif
end
subroutine update_rdms(nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: nkeys, keys(4,sze_buff),sze_buff
double precision, intent(in) :: values(sze_buff)
integer :: i,h1,h2,p1,p2
do i = 1, nkeys
h1 = keys(1,i)
h2 = keys(2,i)
p1 = keys(3,i)
p2 = keys(4,i)
pert_2rdm_provider(h1,h2,p1,p2) += values(i)
enddo
end