mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-06 11:43:30 +01:00
Removed omp_set_nested
This commit is contained in:
parent
1685e41258
commit
e7dd374ab9
@ -6,6 +6,23 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ]
|
||||
ao_prim_num_max = maxval(ao_prim_num)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Index of the shell to which the AO corresponds
|
||||
END_DOC
|
||||
integer :: i, j, k, n
|
||||
k=0
|
||||
do i=1,shell_num
|
||||
n = shell_ang_mom(i)+1
|
||||
do j=1,(n*(n+1))/2
|
||||
k = k+1
|
||||
ao_shell(k) = i
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_coef_normalization_factor, (ao_num) ]
|
||||
implicit none
|
||||
@ -30,7 +47,8 @@ END_PROVIDER
|
||||
! Normalization of the primitives
|
||||
if (primitives_normalized) then
|
||||
do j=1,ao_prim_num(i)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
|
||||
call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j), &
|
||||
powA,powA,overlap_x,overlap_y,overlap_z,norm,nz)
|
||||
ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm)
|
||||
enddo
|
||||
else
|
||||
@ -198,38 +216,11 @@ END_PROVIDER
|
||||
END_DOC
|
||||
do i = 1, nucl_num
|
||||
Nucl_num_shell_Aos(i) = 0
|
||||
|
||||
do j = 1, Nucl_N_Aos(i)
|
||||
if(ao_l(Nucl_Aos(i,j))==0)then
|
||||
! S type function
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
elseif(ao_l(Nucl_Aos(i,j))==1)then
|
||||
! P type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==1)then
|
||||
if (ao_power(Nucl_Aos(i,j),1) == ao_l(Nucl_Aos(i,j))) then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==2)then
|
||||
! D type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==2)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==3)then
|
||||
! F type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==3)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
elseif(ao_l(Nucl_Aos(i,j))==4)then
|
||||
! G type function
|
||||
if(ao_power(Nucl_Aos(i,j),1)==4)then
|
||||
Nucl_num_shell_Aos(i)+=1
|
||||
Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
@ -17,7 +17,7 @@ interface: ezfio, provider
|
||||
type: double precision
|
||||
doc: Number of primitives per |AO|
|
||||
size: (basis.shell_num)
|
||||
interface: ezfio, provider
|
||||
interface: ezfio
|
||||
|
||||
[prim_num]
|
||||
type: integer
|
||||
|
@ -1,32 +1,62 @@
|
||||
BEGIN_PROVIDER [ double precision, basis_normalization_factor, (shell_num) ]
|
||||
BEGIN_PROVIDER [ double precision, shell_normalization_factor , (shell_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Normalization factors of the shells
|
||||
! Number of primitives per |AO|
|
||||
END_DOC
|
||||
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
|
||||
logical :: has
|
||||
PROVIDE ezfio_filename
|
||||
if (mpi_master) then
|
||||
if (size(shell_normalization_factor) == 0) return
|
||||
|
||||
! 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)
|
||||
enddo
|
||||
enddo
|
||||
basis_normalization_factor(i) = basis_normalization_factor(i) * sqrt(norm)
|
||||
call ezfio_has_basis_shell_normalization_factor(has)
|
||||
if (has) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: shell_normalization_factor ] <<<<< ..'
|
||||
call ezfio_get_basis_shell_normalization_factor(shell_normalization_factor)
|
||||
else
|
||||
|
||||
enddo
|
||||
|
||||
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
|
||||
|
||||
! 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)
|
||||
enddo
|
||||
enddo
|
||||
shell_normalization_factor(i) = dsqrt(norm)
|
||||
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( shell_normalization_factor, (shell_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read shell_normalization_factor with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
call write_time(6)
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -286,7 +286,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
call write_int(6,nproc_target,'Number of threads for PT2')
|
||||
call write_double(6,mem,'Memory (Gb)')
|
||||
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
@ -313,6 +313,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
call omp_set_max_active_levels(8)
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
|
@ -72,7 +72,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
||||
provide psi_energy
|
||||
ending = dress_N_cp+1
|
||||
ntask_tbd = 0
|
||||
call omp_set_nested(.true.)
|
||||
call omp_set_max_active_levels(8)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
|
||||
@ -84,7 +84,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
integer, external :: connect_to_taskserver
|
||||
!$OMP CRITICAL
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
print *, irp_here, ': Unable to connect to task server'
|
||||
stop -1
|
||||
@ -296,7 +296,7 @@ subroutine run_dress_slave(thread,iproce,energy)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
!$OMP END PARALLEL
|
||||
call omp_set_nested(.false.)
|
||||
call omp_set_max_active_levels(1)
|
||||
! do i=0,dress_N_cp+1
|
||||
! call omp_destroy_lock(lck_sto(i))
|
||||
! end do
|
||||
|
Loading…
Reference in New Issue
Block a user