mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Fixes #223
This commit is contained in:
parent
2550047bb2
commit
d31cca38df
@ -1 +0,0 @@
|
||||
Determinants
|
@ -1,14 +0,0 @@
|
||||
=====
|
||||
GASPI
|
||||
=====
|
||||
|
||||
Providers for GASPI programs (with the GPI2 library).
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
@ -1,13 +0,0 @@
|
||||
program test
|
||||
double precision :: energy(N_states)
|
||||
if (is_gaspi_master) then
|
||||
energy = 1.d0
|
||||
else
|
||||
energy = 0.d0
|
||||
endif
|
||||
call broadcast_wf(energy)
|
||||
print *, 'energy (1.d0) :', GASPI_rank, energy(1)
|
||||
print *, 'coef :', GASPI_rank, psi_coef(1,1)
|
||||
print *, 'det :', GASPI_rank, psi_det (1,1,1)
|
||||
call gaspi_finalize
|
||||
end
|
@ -1,76 +0,0 @@
|
||||
BEGIN_PROVIDER [ logical, GASPI_is_initialized ]
|
||||
&BEGIN_PROVIDER [ logical, has_gaspi ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! This is true when GASPI_Init has been called
|
||||
END_DOC
|
||||
|
||||
has_gaspi = .False.
|
||||
IRP_IF GASPI
|
||||
use GASPI
|
||||
integer(gaspi_return_t) :: res
|
||||
res = gaspi_proc_init(GASPI_BLOCK)
|
||||
if (res /= GASPI_SUCCESS) then
|
||||
print *, res
|
||||
print *, 'GASPI failed to initialize'
|
||||
stop -1
|
||||
endif
|
||||
has_gaspi = .True.
|
||||
IRP_ENDIF
|
||||
GASPI_is_initialized = .True.
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, GASPI_rank ]
|
||||
&BEGIN_PROVIDER [ integer, GASPI_size ]
|
||||
&BEGIN_PROVIDER [ logical, is_GASPI_master ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Usual GASPI variables
|
||||
END_DOC
|
||||
|
||||
PROVIDE GASPI_is_initialized
|
||||
|
||||
IRP_IF GASPI
|
||||
use GASPI
|
||||
integer(gaspi_return_t) :: res
|
||||
integer(gaspi_rank_t) :: n
|
||||
res = gaspi_proc_num(n)
|
||||
GASPI_size = n
|
||||
if (res /= GASPI_SUCCESS) then
|
||||
print *, res
|
||||
print *, 'Unable to get GASPI_size'
|
||||
stop -1
|
||||
endif
|
||||
res = gaspi_proc_rank(n)
|
||||
GASPI_rank = n
|
||||
if (res /= GASPI_SUCCESS) then
|
||||
print *, res
|
||||
print *, 'Unable to get GASPI_rank'
|
||||
stop -1
|
||||
endif
|
||||
is_GASPI_master = (GASPI_rank == 0)
|
||||
IRP_ELSE
|
||||
GASPI_rank = 0
|
||||
GASPI_size = 1
|
||||
is_GASPI_master = .True.
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine gaspi_finalize()
|
||||
implicit none
|
||||
PROVIDE GASPI_is_initialized
|
||||
IRP_IF GASPI
|
||||
use GASPI
|
||||
integer(gaspi_return_t) :: res
|
||||
res = gaspi_proc_term(GASPI_BLOCK)
|
||||
if (res /= GASPI_SUCCESS) then
|
||||
print *, res
|
||||
print *, 'Unable to finalize GASPI'
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
||||
end subroutine
|
||||
|
@ -45,13 +45,13 @@ program print_integrals
|
||||
do k=1,mo_tot_num
|
||||
do j=l,mo_tot_num
|
||||
do i=k,mo_tot_num
|
||||
!if (i>=j) then
|
||||
if (i>=j) then
|
||||
double precision :: get_mo_bielec_integral
|
||||
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
if (dabs(integral) > mo_integrals_threshold) then
|
||||
write (iunit,'(4(I6,X),F20.15)') i,j,k,l, integral
|
||||
write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral
|
||||
endif
|
||||
!end if
|
||||
end if
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
@ -69,9 +69,10 @@ subroutine run
|
||||
13 continue
|
||||
close(iunit)
|
||||
|
||||
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values,0.d0)
|
||||
call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
|
||||
|
||||
call map_sort(mo_integrals_map)
|
||||
call map_unique(mo_integrals_map)
|
||||
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||
call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
|
||||
|
Loading…
Reference in New Issue
Block a user