mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-12 06:08:30 +02:00
Increase precision in MOs for qmcpack
This commit is contained in:
parent
a5d16ebe29
commit
e77c7a5244
@ -19,13 +19,14 @@ end
|
|||||||
|
|
||||||
subroutine run_wf
|
subroutine run_wf
|
||||||
use f77_zmq
|
use f77_zmq
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
double precision :: energy(N_states)
|
double precision :: energy(N_states)
|
||||||
character*(64) :: states(4)
|
character*(64) :: states(4)
|
||||||
integer :: rc, i
|
integer :: rc, i, ierr
|
||||||
|
|
||||||
call provide_everything
|
call provide_everything
|
||||||
|
|
||||||
|
@ -258,7 +258,7 @@ def print_mo_coef(mo_coef_block, l_l_sym):
|
|||||||
i_a = int(l[1]) - 1
|
i_a = int(l[1]) - 1
|
||||||
sym = l[2]
|
sym = l[2]
|
||||||
|
|
||||||
print l_label[i_a], sym, " ".join('{0: 3.8f}'.format(i)
|
print l_label[i_a], sym, " ".join('%20.15e'%i
|
||||||
for i in a[i])
|
for i in a[i])
|
||||||
|
|
||||||
if i_block != nb_block - 1:
|
if i_block != nb_block - 1:
|
||||||
|
Loading…
Reference in New Issue
Block a user