mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-22 10:47:38 +02:00
working on perturbative rdm
This commit is contained in:
Emmanuel Giner LCT
parent
893ee6b654
commit
d80e36961b
@ -2,6 +2,8 @@ program test_pert_2rdm
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
pert_2rdm = .True.
|
||||
touch pert_2rdm
|
||||
|
||||
!provide is_pert_2rdm_provided
|
||||
call test
|
||||
@ -22,21 +24,50 @@ program test_pert_2rdm
|
||||
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)* integral
|
||||
! endif
|
||||
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)* integral
|
||||
endif
|
||||
accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu
|
||||
do ii = 1, n_orb_pert_rdm
|
||||
i = list_orb_pert_rdm(ii)
|
||||
do kk = 1, n_orb_pert_rdm
|
||||
k= list_orb_pert_rdm(kk)
|
||||
do jj = 1, n_core_inact_orb
|
||||
j = list_core_inact(jj)
|
||||
l = j
|
||||
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
|
||||
double precision :: exchange
|
||||
exchange = get_two_e_integral(i,j,l,k,mo_integrals_map)
|
||||
accu += pert_1rdm_provider(kk,ii) * ( 2.d0 * integral - exchange)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu
|
||||
double precision :: accu_1
|
||||
accu_1 = 0.d0
|
||||
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)
|
||||
accu += pert_1rdm_provider(j,i) * mo_one_e_integrals(j,i)
|
||||
if(dabs(pert_1rdm_provider(jj,ii) - pert_1rdm_provider_bis(jj,ii)).gt.1.d-10)then
|
||||
print*,ii,jj,pert_1rdm_provider(jj,ii),pert_1rdm_provider_bis(jj,ii)
|
||||
endif
|
||||
if(dabs(pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)).gt.1.d-10)then
|
||||
print*,j,i,pert_1rdm_provider(jj,ii) , mo_one_e_integrals(j,i),pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)
|
||||
endif
|
||||
accu_1 += pert_1rdm_provider(jj,ii) * mo_one_e_integrals(j,i)
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu
|
||||
print*,'accu_1 = ',accu_1
|
||||
print*,'*********'
|
||||
print*,'*********'
|
||||
print*,'accu = ',accu + accu_1
|
||||
|
||||
print*,'pt2 = ',pt2_pert_2rdm
|
||||
end
|
||||
|
||||
5
src/cipsi/EZFIO.cfg
Normal file
5
src/cipsi/EZFIO.cfg
Normal file
@ -0,0 +1,5 @@
|
||||
[pert_2rdm]
|
||||
type: logical
|
||||
doc: If true, computes the one- and two-body rdms with perturbation theory
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
@ -8,24 +8,33 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
|
||||
call omp_init_lock(pert_2rdm_lock)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [logical , pert_2rdm ]
|
||||
implicit none
|
||||
pert_2rdm = .True.
|
||||
END_PROVIDER
|
||||
BEGIN_PROVIDER [ integer(omp_lock_kind), pert_1rdm_lock]
|
||||
use f77_zmq
|
||||
implicit none
|
||||
call omp_init_lock(pert_1rdm_lock)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [logical, is_pert_2rdm_provided ]
|
||||
!BEGIN_PROVIDER [logical , pert_2rdm ]
|
||||
! implicit none
|
||||
! pert_2rdm = .False.
|
||||
!END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [logical, is_pert_2rdm_provided ]
|
||||
&BEGIN_PROVIDER [double precision, pt2_pert_2rdm, (N_states)]
|
||||
implicit none
|
||||
is_pert_2rdm_provided = .True.
|
||||
provide pert_2rdm_provider
|
||||
provide pert_2rdm_provider
|
||||
if(.True.)then
|
||||
|
||||
double precision :: pt2(N_states),relative_error, error(N_states),variance(N_states),norm(N_states)
|
||||
relative_error = 0.d0
|
||||
pert_2rdm_provider = 0.d0
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
|
||||
pert_1rdm_provider = 0.d0
|
||||
pert_1rdm_provider_bis = 0.d0
|
||||
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_pert_2rdm,relative_error,error,variance, &
|
||||
norm,0) ! Stochastic PT2
|
||||
print*,'is_pert_2rdm_provided = ',is_pert_2rdm_provided
|
||||
print*,'pt2 = ',pt2
|
||||
print*,'pt2 = ',pt2_pert_2rdm
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
@ -46,22 +55,8 @@ BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, pert_1rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm)]
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
if(is_pert_2rdm_provided)then
|
||||
pert_1rdm_provider = 0.d0
|
||||
do i = 1, n_orb_pert_rdm
|
||||
do j = 1, n_orb_pert_rdm
|
||||
do k = 1, n_orb_pert_rdm
|
||||
pert_1rdm_provider(j,i) += 2.d0 * pert_2rdm_provider(i,k,j,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)]
|
||||
&BEGIN_PROVIDER [double precision, pert_1rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm)]
|
||||
&BEGIN_PROVIDER [double precision, pert_1rdm_provider_bis, (n_orb_pert_rdm,n_orb_pert_rdm)]
|
||||
implicit none
|
||||
|
||||
@ -95,10 +90,14 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
|
||||
double precision, allocatable :: values(:)
|
||||
integer, allocatable :: keys(:,:)
|
||||
integer :: nkeys
|
||||
double precision, allocatable :: values_1e(:)
|
||||
integer, allocatable :: keys_1e(:,:)
|
||||
integer :: nkeys_1e
|
||||
integer :: sze_buff
|
||||
sze_buff = 5 * mo_num ** 2
|
||||
allocate(keys(4,sze_buff),values(sze_buff))
|
||||
allocate(keys(4,sze_buff),values(sze_buff),keys_1e(2,sze_buff),values_1e(sze_buff))
|
||||
nkeys = 0
|
||||
nkeys_1e = 0
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
@ -176,12 +175,21 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
|
||||
sum_e_pert = 0d0
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: phase
|
||||
call get_excitation(det,HF_bitmask,exc,degree,phase,N_int)
|
||||
call get_excitation_degree(det,HF_bitmask,degree,N_int)
|
||||
if(degree == 1)cycle
|
||||
double precision :: phase,hij,hij2
|
||||
integer :: hh1,pp1,hh2,pp2,ss1,ss2
|
||||
call get_excitation_degree(HF_bitmask,det,degree,N_int)
|
||||
if(degree.ne.2)cycle
|
||||
call get_excitation_degree(psi_det_generators(1,1,2),det,degree,N_int)
|
||||
if(degree.ne.1)cycle
|
||||
call get_excitation(HF_bitmask,det,exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
|
||||
if(hh1 .ne. 1)cycle
|
||||
if(pp1 .ne. 6)cycle
|
||||
if(ss1 .ne. 1)cycle
|
||||
! if (exc(0,1,1) .ne. 1) cycle !only double alpha/beta
|
||||
do istate=1,N_states
|
||||
!!!!!!!!!!!!!!!!!! LOOP OVER STATES
|
||||
! do istate=1,N_states
|
||||
istate=1
|
||||
delta_E = E0(istate) - Hii + E_shift
|
||||
alpha_h_psi = mat(istate, p1, p2)
|
||||
val = alpha_h_psi + alpha_h_psi
|
||||
@ -190,12 +198,26 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
|
||||
tmp = -tmp
|
||||
endif
|
||||
e_pert = 0.5d0 * (tmp - delta_E)
|
||||
if(dabs(e_pert).lt.1.d-07)cycle
|
||||
! if(dabs(e_pert).gt.1.d-06)cycle
|
||||
write(*,*),'----'
|
||||
print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
|
||||
print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
|
||||
call get_excitation(psi_det_generators(1,1,2),det,exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,hh1,pp1,hh2,pp2,ss1,ss2)
|
||||
print*,'hh1',hh1,'pp1',pp1,'ss1',ss1
|
||||
print*,'hh2',hh2,'pp2',pp2,'ss2',ss2
|
||||
|
||||
coef(istate) = e_pert / alpha_h_psi
|
||||
! print*,coef,alpha_h_psi,e_pert
|
||||
pt2(istate) = pt2(istate) + e_pert
|
||||
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
|
||||
norm(istate) = norm(istate) + coef(istate) * coef(istate)
|
||||
|
||||
! call i_H_j(HF_bitmask,det,N_int,hij)
|
||||
! call i_H_j(psi_det_generators(1,1,2),det,N_int,hij2)
|
||||
write(*,'(100(F16.13,X))'),hij,hij2
|
||||
write(*,'(100(F16.13,X))'),phase,coef,alpha_h_psi,hij,e_pert
|
||||
|
||||
if (weight_selection /= 5) then
|
||||
! Energy selection
|
||||
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
|
||||
@ -204,8 +226,8 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
|
||||
! 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_reverse,n_det_connection,nkeys,keys,values,sze_buff)
|
||||
! end do
|
||||
call give_2rdm_pert_contrib(det,coef,psi_det_sorted,psi_coef_sorted_reverse,n_det,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
|
||||
|
||||
if(sum_e_pert <= buf%mini) then
|
||||
call add_to_selection_buffer(buf, det, sum_e_pert)
|
||||
@ -213,6 +235,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
|
||||
end do
|
||||
end do
|
||||
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
|
||||
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
|
||||
end
|
||||
|
||||
|
||||
|
||||
@ -616,6 +616,10 @@ 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
|
||||
! print*,'fullinteresting(0) just before ',fullinteresting(0)
|
||||
! print*,'i_generator = ',i_generator
|
||||
! call debug_det(psi_det_generators(1,1,i_generator),N_int)
|
||||
! pause
|
||||
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
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
use bitmasks
|
||||
|
||||
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,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,nkeys_1e,keys_1e,values_1e,sze_buff)
|
||||
implicit none
|
||||
integer, intent(in) :: n_det_connection,sze_buff
|
||||
double precision, intent(in) :: coef(N_states)
|
||||
@ -9,27 +9,49 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
|
||||
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, intent(inout) :: keys_1e(2,sze_buff),nkeys_1e
|
||||
double precision, intent(inout) :: values_1e(sze_buff)
|
||||
integer :: i,j
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: phase, contrib
|
||||
do i = 1, n_det_connection
|
||||
call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
|
||||
call get_excitation_degree(det,psi_det_connection(1,1,i),degree,N_int)
|
||||
if(degree.gt.2)cycle
|
||||
call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
integer :: h1,p1,h2,p2,s1,s2
|
||||
! print*,''
|
||||
! print*,''
|
||||
! print*,''
|
||||
! print*,''
|
||||
! print*,'n_det_connection = ',n_det_connection
|
||||
|
||||
! call debug_det(det,N_int)
|
||||
! call debug_det(psi_det_connection(1,1,i),N_int)
|
||||
! print*,'degree = ',degree
|
||||
! print*,'h1,p1,s1',h1,p1,s1
|
||||
! print*,'h2,p2,s2',h2,p2,s2
|
||||
|
||||
contrib = 0.d0
|
||||
do j = 1, N_states
|
||||
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * coef(j)
|
||||
enddo
|
||||
! case of single excitations
|
||||
if(degree == 1)then
|
||||
if(degree == 1)then ! check for the length of buffer for the ONE BODY DM
|
||||
if(nkeys_1e + 2 .ge. sze_buff)then
|
||||
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
|
||||
endif
|
||||
endif
|
||||
if(degree == 1)then ! check for the length of buffer for the TWO BODY DM
|
||||
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)
|
||||
call update_buffer_single_exc_rdm(det,psi_det_connection(1,1,i),exc,phase,contrib,nkeys,keys,values,keys_1e,values_1e,nkeys_1e,sze_buff)
|
||||
else
|
||||
! case of double excitations
|
||||
if (nkeys + 4 .ge. sze_buff)then
|
||||
if (nkeys + 4 .ge. sze_buff)then! check for the length of buffer for the TWO BODY DM
|
||||
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
|
||||
nkeys = 0
|
||||
endif
|
||||
@ -38,10 +60,12 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
|
||||
enddo
|
||||
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
|
||||
nkeys = 0
|
||||
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
|
||||
nkeys_1e = 0
|
||||
|
||||
end
|
||||
|
||||
subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
|
||||
subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,keys_1e,values_1e,nkeys_1e,sze_buff)
|
||||
implicit none
|
||||
integer, intent(in) :: sze_buff
|
||||
integer(bit_kind), intent(in) :: det1(N_int,2)
|
||||
@ -50,6 +74,8 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
double precision,intent(in) :: phase, contrib
|
||||
integer, intent(inout) :: nkeys, keys(4,sze_buff)
|
||||
double precision, intent(inout):: values(sze_buff)
|
||||
integer, intent(inout) :: nkeys_1e, keys_1e(2,sze_buff)
|
||||
double precision, intent(inout):: values_1e(sze_buff)
|
||||
|
||||
integer :: occ(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab(2),ispin,other_spin
|
||||
@ -69,15 +95,25 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
ispin = 2
|
||||
other_spin = 1
|
||||
endif
|
||||
!print*,'h1,p1,s1',h1,p1,ispin
|
||||
if(list_orb_reverse_pert_rdm(h1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h1).le.0)return
|
||||
h1 = list_orb_reverse_pert_rdm(h1)
|
||||
if(list_orb_reverse_pert_rdm(p1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p1).le.0)return
|
||||
!write(*,'(100(I3,X))')list_orb_reverse_pert_rdm(:)
|
||||
p1 = list_orb_reverse_pert_rdm(p1)
|
||||
pert_1rdm_provider_bis(h1,p1) += 0.5d0 * contrib * phase
|
||||
pert_1rdm_provider_bis(p1,h1) += 0.5d0 * contrib * phase
|
||||
nkeys_1e += 1
|
||||
values_1e(nkeys_1e) = 0.5d0 * contrib * phase
|
||||
keys_1e(1,nkeys_1e) = h1
|
||||
keys_1e(2,nkeys_1e) = p1
|
||||
nkeys_1e += 1
|
||||
values_1e(nkeys_1e) = 0.5d0 * contrib * phase
|
||||
keys_1e(1,nkeys_1e) = p1
|
||||
keys_1e(2,nkeys_1e) = h1
|
||||
!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
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)cycle
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
|
||||
nkeys += 1
|
||||
@ -96,7 +132,7 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
!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
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)cycle
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
|
||||
nkeys += 1
|
||||
@ -129,6 +165,8 @@ subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,v
|
||||
enddo
|
||||
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
|
||||
nkeys = 0
|
||||
call update_keys_values_1e(keys_1e,values_1e,nkeys_1e,n_orb_pert_rdm,pert_1rdm_provider,pert_1rdm_lock)
|
||||
nkeys_1e = 0
|
||||
|
||||
end
|
||||
|
||||
@ -148,13 +186,13 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
|
||||
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
|
||||
if(list_orb_reverse_pert_rdm(h1).le.0)return
|
||||
h1 = list_orb_reverse_pert_rdm(h1)
|
||||
if(list_orb_reverse_pert_rdm(h2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)return
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
if(list_orb_reverse_pert_rdm(p1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p1).le.0)return
|
||||
p1 = list_orb_reverse_pert_rdm(p1)
|
||||
if(list_orb_reverse_pert_rdm(p2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p2).le.0)return
|
||||
p2 = list_orb_reverse_pert_rdm(p2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * contrib * phase
|
||||
@ -186,13 +224,14 @@ subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_
|
||||
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
|
||||
!print*,'h1 = ',h1
|
||||
if(list_orb_reverse_pert_rdm(h1).le.0)return
|
||||
h1 = list_orb_reverse_pert_rdm(h1)
|
||||
if(list_orb_reverse_pert_rdm(h2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(h2).le.0)return
|
||||
h2 = list_orb_reverse_pert_rdm(h2)
|
||||
if(list_orb_reverse_pert_rdm(p1).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p1).le.0)return
|
||||
p1 = list_orb_reverse_pert_rdm(p1)
|
||||
if(list_orb_reverse_pert_rdm(p2).lt.0)return
|
||||
if(list_orb_reverse_pert_rdm(p2).le.0)return
|
||||
p2 = list_orb_reverse_pert_rdm(p2)
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * contrib * phase
|
||||
|
||||
@ -306,6 +306,16 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, psi_coef_sorted_reverse, (N_states,psi_det_size)
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do i = 1, N_states
|
||||
do j = 1, N_det
|
||||
psi_coef_sorted_reverse(i,j) = psi_coef_sorted(j,i)
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
|
||||
implicit none
|
||||
|
||||
@ -566,3 +566,24 @@ subroutine update_keys_values(keys,values,nkeys,dim1,big_array,lock_2rdm)
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine update_keys_values_1e(keys_1e,values_1e,nkeys_1e,dim1,big_array,lock_1rdm)
|
||||
use omp_lib
|
||||
implicit none
|
||||
integer, intent(in) :: nkeys_1e,dim1
|
||||
integer, intent(in) :: keys_1e(2,nkeys_1e)
|
||||
double precision, intent(in) :: values_1e(nkeys_1e)
|
||||
double precision, intent(inout) :: big_array(dim1,dim1)
|
||||
|
||||
integer(omp_lock_kind),intent(inout):: lock_1rdm
|
||||
integer :: i,h1,p1
|
||||
call omp_set_lock(lock_1rdm)
|
||||
do i = 1, nkeys_1e
|
||||
h1 = keys_1e(1,i)
|
||||
p1 = keys_1e(2,i)
|
||||
big_array(h1,p1) += values_1e(i)
|
||||
enddo
|
||||
call omp_unset_lock(lock_1rdm)
|
||||
|
||||
end
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user