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Introduced overlap

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This commit is contained in:
Anthony Scemama 2020-08-29 01:15:48 +02:00
parent 32dd686f96
commit 622aee8bf5
5 changed files with 96 additions and 121 deletions
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12
src/cipsi/pert_rdm_providers.irp.f
View File

@ -31,7 +31,7 @@ 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_reverse, n_det_connection)
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, psi_det_connection, psi_coef_connection_reverse, n_det_connection)
use bitmasks
use selection_types
implicit none
@ -44,9 +44,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm(N_states)
type(pt2_type), intent(inout) :: pt2_data
type(selection_buffer), intent(inout) :: buf
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate
@ -152,9 +150,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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)
pt2_data % pt2(istate) += e_pert
pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
pt2_data % norm2(istate) = coef(istate) * coef(istate)
if (weight_selection /= 5) then
! Energy selection

25
src/cipsi/pt2_stoch_routines.irp.f
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@ -243,7 +243,7 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, N_in)
( 1.d0*pt2_n_tasks_max & ! task_id, index
+ 0.635d0*N_det_generators & ! f,d
+ 3.d0*N_det_generators*N_states & ! eI, vI, nI
+ 3.d0*pt2_n_tasks_max*N_states & ! eI_task, vI_task, nI_task
+ pt2_n_tasks_max*pt2_type_size(N_states)/8 & ! pt2_data_task
+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer
+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
@ -359,10 +359,10 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: N_
double precision, allocatable :: eI(:,:), eI_task(:,:), Se(:), Se2(:)
double precision, allocatable :: vI(:,:), vI_task(:,:), Sv(:), Sv2(:)
double precision, allocatable :: nI(:,:), nI_task(:,:), Sn(:), Sn2(:)
type(pt2_type), allocatable :: pt2_data_task(:)
double precision, allocatable :: eI(:,:), Se(:), Se2(:)
double precision, allocatable :: vI(:,:), Sv(:), Sv2(:)
double precision, allocatable :: nI(:,:), Sn(:), Sn2(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, external :: zmq_delete_tasks_async_send
@ -399,9 +399,10 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
! updated in ZMQ_pt2
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
allocate(d(N_det_generators+1))
allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max))
allocate(vI(N_states, N_det_generators), vI_task(N_states, pt2_n_tasks_max))
allocate(nI(N_states, N_det_generators), nI_task(N_states, pt2_n_tasks_max))
allocate(pt2_data_task(pt2_n_tasks_max))
allocate(eI(N_states, N_det_generators))
allocate(vI(N_states, N_det_generators))
allocate(nI(N_states, N_det_generators))
allocate(Se(pt2_N_teeth+1), Se2(pt2_N_teeth+1))
allocate(Sv(pt2_N_teeth+1), Sv2(pt2_N_teeth+1))
allocate(Sn(pt2_N_teeth+1), Sn2(pt2_N_teeth+1))
@ -531,7 +532,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
else if(more == 0) then
exit
else
call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
call pull_pt2_results(zmq_socket_pull, index, pt2_data_task, task_id, n_tasks, b2)
if(n_tasks > pt2_n_tasks_max)then
print*,'PB !!!'
print*,'If you see this, send a bug report with the following content'
@ -550,9 +551,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2)
stop -1
endif
eI(1:N_states, index(i)) += eI_task(1:N_states,i)
vI(1:N_states, index(i)) += vI_task(1:N_states,i)
nI(1:N_states, index(i)) += nI_task(1:N_states,i)
eI(1:N_states, index(i)) += pt2_data_task(i) % pt2(1:N_states)
vI(1:N_states, index(i)) += pt2_data_task(i) % variance(1:N_states)
nI(1:N_states, index(i)) += pt2_data_task(i) % norm2(1:N_states)
f(index(i)) -= 1
end do
do i=1, b2%cur

109
src/cipsi/run_pt2_slave.irp.f
View File

@ -1,8 +1,8 @@
use omp_lib
use omp_lib
use selection_types
use f77_zmq
BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
use omp_lib
use omp_lib
implicit none
BEGIN_DOC
! Global buffer for the OpenMP selection
@ -11,7 +11,7 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
END_PROVIDER
BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
use omp_lib
use omp_lib
implicit none
BEGIN_DOC
! Global buffer for the OpenMP selection
@ -61,7 +61,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
type(selection_buffer) :: b
logical :: done, buffer_ready
double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
type(pt2_type), allocatable :: pt2_data(:)
integer :: n_tasks, k, N
integer, allocatable :: i_generator(:), subset(:)
@ -70,10 +70,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
! logical :: sending
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
allocate(variance(N_states,pt2_n_tasks_max))
allocate(norm(N_states,pt2_n_tasks_max))
allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
integer, external :: connect_to_taskserver
@ -120,13 +117,11 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
double precision :: time0, time1
call wall_time(time0)
do k=1,n_tasks
pt2(:,k) = 0.d0
variance(:,k) = 0.d0
norm(:,k) = 0.d0
call pt2_alloc(pt2_data(k),N_states)
b%cur = 0
!double precision :: time2
!call wall_time(time2)
call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,subset(k),pt2_F(i_generator(k)))
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
!call wall_time(time1)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo
@ -138,7 +133,10 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
done = .true.
endif
call sort_selection_buffer(b)
call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
call push_pt2_results(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks)
do k=1,n_tasks
call pt2_dealloc(pt2_data(k))
enddo
b%cur=0
! ! Try to adjust n_tasks around nproc/2 seconds per job
@ -183,7 +181,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
type(selection_buffer) :: b
logical :: done, buffer_ready
double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
type(pt2_type), allocatable :: pt2_data(:)
integer :: n_tasks, k, N
integer, allocatable :: i_generator(:), subset(:)
@ -193,9 +191,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
allocate(variance(N_states,pt2_n_tasks_max))
allocate(norm(N_states,pt2_n_tasks_max))
allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@ -243,13 +239,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
double precision :: time0, time1
call wall_time(time0)
do k=1,n_tasks
pt2(:,k) = 0.d0
variance(:,k) = 0.d0
norm(:,k) = 0.d0
call pt2_alloc(pt2_data(k),N_states)
b%cur = 0
!double precision :: time2
!call wall_time(time2)
call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,subset(k),pt2_F(i_generator(k)))
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
!call wall_time(time1)
!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
enddo
@ -269,13 +263,16 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then
call omp_set_lock(global_selection_buffer_lock)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2, variance, norm, global_selection_buffer, task_id, n_tasks,sending)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, global_selection_buffer, task_id, n_tasks,sending)
global_selection_buffer%cur = 0
call omp_unset_lock(global_selection_buffer_lock)
else
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks,sending)
call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks,sending)
endif
do k=1,n_tasks
call pt2_dealloc(pt2_data(k))
enddo
! ! Try to adjust n_tasks around nproc/2 seconds per job
! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
n_tasks = 1
@ -298,34 +295,30 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
end subroutine
subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks)
subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks)
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2(N_states,n_tasks)
double precision, intent(in) :: variance(N_states,n_tasks)
double precision, intent(in) :: norm(N_states,n_tasks)
type(pt2_type), intent(in) :: pt2_data(n_tasks)
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
type(selection_buffer), intent(inout) :: b
logical :: sending
sending = .False.
call push_pt2_results_async_send(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks, sending)
call push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending)
end subroutine
subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks, sending)
subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2(N_states,n_tasks)
double precision, intent(in) :: variance(N_states,n_tasks)
double precision, intent(in) :: norm(N_states,n_tasks)
type(pt2_type), intent(in) :: pt2_data(n_tasks)
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
type(selection_buffer), intent(inout) :: b
logical, intent(inout) :: sending
@ -358,32 +351,12 @@ subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2, variance, no
endif
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states*n_tasks, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, pt2_data, pt2_type_size(N_states)*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 3
return
else if(rc /= 8*N_states*n_tasks) then
stop 'push'
endif
rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 4
return
else if(rc /= 8*N_states*n_tasks) then
stop 'push'
endif
rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states*n_tasks, ZMQ_SNDMORE)
if (rc == -1) then
print *, irp_here, ': error sending result'
stop 5
return
else if(rc /= 8*N_states*n_tasks) then
else if(rc /= pt2_type_size(N_states)*n_tasks) then
stop 'push'
endif
@ -475,7 +448,7 @@ IRP_ELSE
stop 11
return
else if (rc /= 8) then
print *, irp_here//': error in receiving mini'
print *, irp_here//': error in receiving mini'
stop 12
endif
IRP_ENDIF
@ -484,14 +457,12 @@ end subroutine
subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b)
subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b)
use selection_types
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2(N_states,*)
double precision, intent(inout) :: variance(N_states,*)
double precision, intent(inout) :: norm(N_states,*)
type(pt2_type), intent(inout) :: pt2_data(n_tasks)
type(selection_buffer), intent(inout) :: b
integer, intent(out) :: index(*)
integer, intent(out) :: n_tasks, task_id(*)
@ -514,27 +485,11 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id
stop 'pull'
endif
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8*n_tasks, 0)
rc = f77_zmq_recv( zmq_socket_pull, pt2_data, pt2_type_size(N_states)*n_tasks, 0)
if (rc == -1) then
n_tasks = 1
task_id(1) = 0
else if(rc /= 8*N_states*n_tasks) then
stop 'pull'
endif
rc = f77_zmq_recv( zmq_socket_pull, variance, N_states*8*n_tasks, 0)
if (rc == -1) then
n_tasks = 1
task_id(1) = 0
else if(rc /= 8*N_states*n_tasks) then
stop 'pull'
endif
rc = f77_zmq_recv( zmq_socket_pull, norm, N_states*8*n_tasks, 0)
if (rc == -1) then
n_tasks = 1
task_id(1) = 0
else if(rc /= 8*N_states*n_tasks) then
else if(rc /= pt2_type_size(N_states)*n_tasks) then
stop 'pull'
endif

64
src/cipsi/selection.irp.f
View File

@ -180,15 +180,13 @@ subroutine get_mask_phase(det1, pm, Nint)
end subroutine
subroutine select_connected(i_generator,E0,pt2,variance,norm2,b,subset,csubset)
subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator, subset, csubset
type(selection_buffer), intent(inout) :: b
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm2(N_states)
type(pt2_type), intent(inout) :: pt2_data
integer :: k,l
double precision, intent(in) :: E0(N_states)
@ -206,7 +204,7 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm2,b,subset,csubset)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
enddo
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm2,b,subset,csubset)
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
deallocate(fock_diag_tmp)
end subroutine
@ -255,7 +253,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
end
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm2,buf,subset,csubset)
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf,subset,csubset)
use bitmasks
use selection_types
implicit none
@ -267,9 +265,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm2(N_states)
type(pt2_type), intent(inout) :: pt2_data
type(selection_buffer), intent(inout) :: buf
integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,sze
@ -645,9 +641,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
else
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
endif
end if
enddo
@ -665,7 +661,7 @@ end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm2, mat, buf)
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
use bitmasks
use selection_types
implicit none
@ -673,16 +669,14 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
integer, intent(in) :: i_generator, sp, h1, h2
double precision, intent(in) :: mat(N_states, mo_num, mo_num)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm2(N_states)
type(pt2_type), intent(inout) :: pt2_data
type(selection_buffer), intent(inout) :: buf
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate
integer :: s1, s2, p1, p2, ib, j, istate, jstate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, w, tmp, alpha_h_psi, coef
double precision :: e_pert, delta_E, val, Hii, w, tmp, alpha_h_psi, coef(N_states)
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
@ -782,16 +776,36 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif
e_pert = 0.5d0 * (tmp - delta_E)
if (dabs(alpha_h_psi) > 1.d-4) then
coef = e_pert / alpha_h_psi
coef(istate) = e_pert / alpha_h_psi
else
coef = alpha_h_psi / delta_E
coef(istate) = alpha_h_psi / delta_E
endif
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm2(istate) = norm2(istate) + coef * coef
enddo
do istate=1,N_states
do jstate=1,N_states
pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
enddo
enddo
! Gram-Schmidt using input overlap matrix
! do istate=1,N_states
! do jstate=1,istate-1
! coef(istate) = coef(istate) - pt2_overlap(jstate,istate)/(pt2_overlap(jstate,jstate)) * coef(jstate)
! enddo
! enddo
do istate=1,N_states
alpha_h_psi = mat(istate, p1, p2)
e_pert = coef(istate) * alpha_h_psi
pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
pt2_data % norm2(istate) += coef(istate) * coef(istate)
pt2_data % pt2(istate) += e_pert
!!!DEBUG
! pt2(istate) = pt2(istate) - e_pert + alpha_h_psi**2/delta_E
! delta_E = E0(istate) - Hii + E_shift
! pt2_data % pt2(istate) = pt2_data % pt2(istate) + alpha_h_psi**2/delta_E
!
! integer :: k
! double precision :: alpha_h_psi_2,hij
@ -815,7 +829,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
case(6)
w = w - coef * coef * selection_weight(istate)
w = w - coef(istate) * coef(istate) * selection_weight(istate)
case default
! Energy selection

7
src/cipsi/selection_types.f90
View File

@ -19,6 +19,13 @@ module selection_types
double precision, allocatable :: overlap_err(:,:)
endtype
contains
integer function pt2_type_size(N)
implicit none
integer, intent(in) :: N
pt2_type_size = 8*(8*n + 2*n*n)
end function
end module