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Increase precision in MOs for qmcpack

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This commit is contained in:
Anthony Scemama 2017-07-19 23:35:00 +00:00
parent a5d16ebe29
commit e77c7a5244
2 changed files with 3 additions and 2 deletions
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3
plugins/Full_CI_ZMQ/selection_slave.irp.f
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@ -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

2
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -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: