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Fixed bug introduced by 0bf0513fb1

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This commit is contained in:
Anthony Scemama 2021-06-19 00:35:52 +02:00
commit a234e194ed
6 changed files with 145 additions and 24 deletions
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1
VERSION Normal file
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@ -0,0 +1 @@
2.2.1

31
ocaml/qp_create_ezfio.ml
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@ -604,12 +604,33 @@ let run ?o b au c d m p cart xyz_file =
~rank:1 ~dim:[| shell_num |] ~data:ang_mom ) ;
Ezfio.set_basis_shell_prim_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |] ~data:shell_prim_idx) ;
Ezfio.set_basis_shell_nucl (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| shell_num |]
~data:(list_map (fun (_,n) -> Nucl_number.to_int n) basis) ) ;
Ezfio.set_basis_shell_prim_coef (Ezfio.ezfio_array_of_list
Ezfio.set_basis_basis_nucleus_index (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> []
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((h+1,i)::(h+1,j)::rest)
) [(0,0)]
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_nucleus_shell_num(Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| nucl_num |]
~data:(
list_map (fun (_,n) -> Nucl_number.to_int n) basis
|> List.fold_left (fun accu i ->
match accu with
| [] -> [(1,i)]
| (h,j) :: rest -> if j == i then ((h+1,j)::rest) else ((1,i)::(h,j)::rest)
) []
|> List.rev
|> List.map fst
)) ;
Ezfio.set_basis_prim_coef (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:coef) ;
Ezfio.set_basis_shell_prim_expo (Ezfio.ezfio_array_of_list
Ezfio.set_basis_prim_expo (Ezfio.ezfio_array_of_list
~rank:1 ~dim:[| prim_num |] ~data:expo) ;

4
src/ao_basis/aos.irp.f
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@ -60,6 +60,10 @@ END_PROVIDER
enddo
endif
powA(1) = ao_power(i,1)
powA(2) = ao_power(i,2)
powA(3) = ao_power(i,3)
! Normalization of the contracted basis functions
if (ao_normalized) then
norm = 0.d0

32
src/basis/EZFIO.cfg
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@ -13,17 +13,18 @@ type: integer
doc: Number of shells
interface: ezfio, provider
[nucleus_shell_num]
type: integer
doc: Number of shells per nucleus
size: (nuclei.nucl_num)
interface: ezfio, provider
[shell_normalization_factor]
type: double precision
doc: Number of primitives per |AO|
doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
size: (basis.shell_num)
interface: ezfio
[prim_num]
type: integer
doc: Total number of primitives
interface: ezfio, provider
[shell_ang_mom]
type: integer
doc: Angular momentum of each shell
@ -42,19 +43,30 @@ doc: Max number of primitives in a shell
size: (basis.shell_num)
interface: ezfio, provider
[shell_nucl]
[basis_nucleus_index]
type: integer
doc: Index of the nucleus on which the shell is centered
size: (basis.shell_num)
size: (nuclei.nucl_num)
interface: ezfio, provider
[shell_prim_coef]
[prim_normalization_factor]
type: double precision
doc: Normalization factor applied to each primitive
size: (basis.prim_num)
interface: ezfio
[prim_num]
type: integer
doc: Total number of primitives
interface: ezfio, provider
[prim_coef]
type: double precision
doc: Primitive coefficients
size: (basis.prim_num)
interface: ezfio, provider
[shell_prim_expo]
[prim_expo]
type: double precision
doc: Exponents in the shell
size: (basis.prim_num)

75
src/basis/basis.irp.f
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@ -15,7 +15,6 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
else
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j,k
@ -25,23 +24,22 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
C_A(3) = 0.d0
do i=1,shell_num
powA(1) = shell_ang_mom(i)
powA(2) = 0
powA(3) = 0
! Normalization of the contracted basis functions
norm = 0.d0
do j=shell_prim_index(i), shell_prim_index(i)+shell_prim_num(i)-1
do k=shell_prim_index(i), shell_prim_index(i)+shell_prim_num(i)-1
call overlap_gaussian_xyz(C_A,C_A,shell_prim_expo(j),shell_prim_expo(k),&
powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*shell_prim_coef(j)*shell_prim_coef(k)
do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
do j=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
call overlap_gaussian_xyz(C_A,C_A,prim_expo(j),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,c,nz)
norm = norm+c*prim_coef(j)*prim_coef(k) * prim_normalization_factor(j) * prim_normalization_factor(k)
enddo
enddo
shell_normalization_factor(i) = dsqrt(norm)
shell_normalization_factor(i) = 1.d0/dsqrt(norm)
enddo
endif
endif
IRP_IF MPI_DEBUG
@ -60,3 +58,62 @@ BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ double precision, prim_normalization_factor , (prim_num) ]
implicit none
BEGIN_DOC
! Number of primitives per |AO|
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
if (size(prim_normalization_factor) == 0) return
call ezfio_has_basis_prim_normalization_factor(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: prim_normalization_factor ] <<<<< ..'
call ezfio_get_basis_prim_normalization_factor(prim_normalization_factor)
else
double precision :: norm,overlap_x,overlap_y,overlap_z,C_A(3), c
integer :: l, powA(3), nz
integer :: i,j,k
nz=100
C_A(1) = 0.d0
C_A(2) = 0.d0
C_A(3) = 0.d0
do i=1,shell_num
powA(1) = shell_ang_mom(i)
powA(2) = 0
powA(3) = 0
do k=shell_prim_index(i),shell_prim_index(i)+shell_prim_num(i)-1
call overlap_gaussian_xyz(C_A,C_A,prim_expo(k),prim_expo(k), &
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
prim_normalization_factor(k) = 1.d0/dsqrt(norm)
enddo
enddo
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( prim_normalization_factor, (prim_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read prim_normalization_factor with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

26
src/zmq/utils.irp.f
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@ -127,7 +127,9 @@ function zmq_port(ishift)
END_DOC
integer, intent(in) :: ishift
character*(8) :: zmq_port
!$OMP CRITICAL(write)
write(zmq_port,'(I8)') zmq_port_start+ishift
!$OMP END CRITICAL(write)
zmq_port = adjustl(trim(zmq_port))
end
@ -518,7 +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 ()
!$OMP CRITICAL(write)
write(name,'(A,I8.8)') trim(name_in)//'.', icount
!$OMP END CRITICAL(write)
sze = len(trim(name))
zmq_state = trim(name)
call lowercase(name,sze)
@ -582,7 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
integer, save :: icount=0
icount = icount+1
!$OMP CRITICAL(write)
write(name,'(A,I8.8)') trim(name_in)//'.', icount
!$OMP END CRITICAL(write)
sze = len(trim(name))
call lowercase(name,sze)
if (name /= zmq_state) then
@ -704,7 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
disconnect_from_taskserver_state = -1
!$OMP CRITICAL(write)
write(message,*) 'disconnect '//trim(state), worker_id
!$OMP END CRITICAL(write)
sze = min(510,len(trim(message)))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@ -781,7 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
character*(512) :: message
zmq_abort = 0
!$OMP CRITICAL(write)
write(message,*) 'abort '
!$OMP END CRITICAL(write)
sze = len(trim(message))
@ -823,7 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
task_done_to_taskserver = 0
!$OMP CRITICAL(write)
write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
!$OMP END CRITICAL(write)
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@ -856,9 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
tasks_done_to_taskserver = 0
!$OMP CRITICAL(write)
allocate(character(LEN=64+n_tasks*12) :: message)
write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
!$OMP END CRITICAL(write)
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@ -900,7 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
get_task_from_taskserver = 0
!$OMP CRITICAL(write)
write(message,*) 'get_task '//trim(zmq_state), worker_id
!$OMP END CRITICAL(write)
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@ -961,7 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
get_tasks_from_taskserver = 0
!$OMP CRITICAL(write)
write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
!$OMP END CRITICAL(write)
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@ -1061,7 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
zmq_delete_task = 0
!$OMP CRITICAL(write)
write(message,*) 'del_task ', zmq_state, task_id
!$OMP END CRITICAL(write)
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
@ -1101,7 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
endif
zmq_delete_task_async_send = 0
!$OMP CRITICAL(write)
write(message,*) 'del_task ', zmq_state, task_id
!$OMP END CRITICAL(write)
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
@ -1159,8 +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)
!$OMP CRITICAL(write)
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
!$OMP END CRITICAL(write)
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
@ -1206,8 +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)
!$OMP CRITICAL(write)
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
!$OMP END CRITICAL(write)
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)