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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2021-06-18 15:04:02 +02:00
commit aae3abf4db
8 changed files with 64 additions and 40 deletions
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11
src/davidson/EZFIO.cfg
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@ -34,6 +34,12 @@ doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors i
default: True
interface: ezfio,provider,ocaml
[csf_based]
type: logical
doc: If |true|, use the CSF-based algorithm
default: False
interface: ezfio,provider,ocaml
[distributed_davidson]
type: logical
doc: If |true|, use the distributed algorithm
@ -52,3 +58,8 @@ doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000
[without_diagonal]
type: logical
doc: If |true|, don't use denominator
default: False
interface: ezfio,provider,ocaml

24
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -447,14 +447,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! Compute residual vector and davidson step
! -----------------------------------------
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag
do i=1,sze
U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
if (without_diagonal) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag
do i=1,sze
U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
do k=1,N_st_diag
do i=1,sze
U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
enddo
enddo
!$OMP END PARALLEL DO
endif
do k=1,N_st
residual_norm(k) = u_dot_u(U(1,k),sze)

4
src/davidson/diagonalize_ci.irp.f
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@ -56,9 +56,7 @@ END_PROVIDER
enddo
enddo
! Deactivated temporarily: bug in N_csf
! do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
do_csf = .False.
do_csf = s2_eig .and. only_expected_s2 .and. csf_based
if (diag_algorithm == "Davidson") then

2
src/davidson/u0_h_u0.irp.f
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@ -46,7 +46,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
else
e_0(i) = 0.d0
endif

4
src/davidson/u0_hs2_u0.irp.f
View File

@ -75,8 +75,8 @@ subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
do i=1,N_st
norm = u_dot_u(u_0(1,i),n)
if (norm /= 0.d0) then
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
else
e_0(i) = 0.d0
s_0(i) = 0.d0

1
src/mo_one_e_ints/mo_overlap.irp.f
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@ -1,4 +1,3 @@
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
implicit none
BEGIN_DOC

6
src/mo_two_e_ints/map_integrals.irp.f
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@ -296,6 +296,12 @@ end
! If true, the excitation is banned in the selection. Useful with local MOs.
END_DOC
banned_excitation = .False.
use_banned_excitation = .False.
! DEACTIVATED
return
! DEACTIVATED
integer :: i,j, icount
integer(key_kind) :: idx
double precision :: tmp

52
src/zmq/utils.irp.f
View File

@ -127,9 +127,9 @@ function zmq_port(ishift)
END_DOC
integer, intent(in) :: ishift
character*(8) :: zmq_port
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(zmq_port,'(I8)') zmq_port_start+ishift
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
zmq_port = adjustl(trim(zmq_port))
end
@ -520,9 +520,9 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket ()
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(name,'(A,I8.8)') trim(name_in)//'.', icount
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(name))
zmq_state = trim(name)
call lowercase(name,sze)
@ -586,9 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
integer, save :: icount=0
icount = icount+1
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(name,'(A,I8.8)') trim(name_in)//'.', icount
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(name))
call lowercase(name,sze)
if (name /= zmq_state) then
@ -710,9 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
disconnect_from_taskserver_state = -1
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,*) 'disconnect '//trim(state), worker_id
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = min(510,len(trim(message)))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@ -789,9 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
character*(512) :: message
zmq_abort = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,*) 'abort '
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(message))
@ -833,9 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
task_done_to_taskserver = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@ -868,11 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
tasks_done_to_taskserver = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
allocate(character(LEN=64+n_tasks*12) :: message)
write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@ -914,9 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
get_task_from_taskserver = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,*) 'get_task '//trim(zmq_state), worker_id
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@ -977,9 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
get_tasks_from_taskserver = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@ -1079,9 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
zmq_delete_task = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,*) 'del_task ', zmq_state, task_id
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
if (rc /= len(trim(message))) then
zmq_delete_task = -1
@ -1121,9 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
endif
zmq_delete_task_async_send = 0
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(message,*) 'del_task ', zmq_state, task_id
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
if (rc /= len(trim(message))) then
zmq_delete_task_async_send = -1
@ -1181,10 +1181,10 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
allocate(character(LEN=64+n_tasks*12) :: message)
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
@ -1230,10 +1230,10 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_task
allocate(character(LEN=64+n_tasks*12) :: message)
!$OMP CRITICAL(write)
!$OMP CRITICAL
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
!$OMP END CRITICAL(write)
!$OMP END CRITICAL
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)