LCPQ/quantum_package
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Merge Anouar (#53)

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* Fix THE QMCPACK Determinant print

* Add correlation_energy_ratio_max as an exit criterion

* Fix Print

* Fix ENDIF

*  Fix comment
This commit is contained in:
Anthony Scemama 2017-04-21 22:34:25 +02:00 committed by GitHub
parent 9e32c9250e
commit 4dd50301f1
3 changed files with 44 additions and 23 deletions
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25
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -10,6 +10,12 @@ program fci_zmq
allocate (pt2(N_states))
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
DOUBLE PRECISION :: hf_energy_ref
CALL ezfio_get_hartree_fock_energy(hf_energy_ref)
END IF
pt2 = 1.d0
threshold_davidson_in = threshold_davidson
threshold_davidson = threshold_davidson_in * 100.d0
@ -41,10 +47,29 @@ program fci_zmq
E_CI_before(1:N_states) = CI_energy(1:N_states)
n_det_before = 0
do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_states))) > pt2_max) )
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
DOUBLE PRECISION :: correlation_energy_var, correlation_energy_var_ratio
correlation_energy_var = MAXVAL(E_CI_before) - hf_energy_ref
correlation_energy_var_ratio = correlation_energy_var / (correlation_energy_var + MAXVAL(pt2(:)))
IF (correlation_energy_ratio_max < correlation_energy_var_ratio) THEN
EXIT
ENDIF
ENDIF
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
IF (correlation_energy_ratio_max .NE. 1.d0) THEN
print*, 'correlation_ratio = ', correlation_energy_var
ENDIF
do k=1, N_states
print*,'State ',k
print *, 'PT2 = ', pt2(k)

9
plugins/Perturbation/EZFIO.cfg
View File

@ -14,10 +14,17 @@ default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
is equal to var_pt2_ratio. (Obsolete. Need to be removed)
interface: ezfio,provider,ocaml
default: 0.75
[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (usefull for getting same accuracy between molecules)
Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF) If Ratio eq 1 it will not be used. (E_HF) is not required.
interface: ezfio,provider,ocaml
default: 1.00
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation

21
plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py
View File

@ -183,9 +183,6 @@ def get_nb_permutation(str_):
def order_l_l_sym(l_l_sym):
l_order_mo = [i for i,_ in enumerate(l_l_sym)]
n = 1
for i in range(len(l_l_sym)):
if n != 1:
@ -195,11 +192,11 @@ def order_l_l_sym(l_l_sym):
l = l_l_sym[i]
n = get_nb_permutation(l[2])
l_l_sym[i:i + n], l_order_mo[i:i+n] = zip(*sorted(zip(l_l_sym[i:i + n],l_order_mo[i:i+n]),
key=lambda x: x[0][2],
cmp=compare_gamess_style))
l_l_sym[i:i + n] = sorted(l_l_sym[i:i + n],
key=lambda x: x[2],
cmp=compare_gamess_style)
return l_l_sym, l_order_mo
return l_l_sym
#==========================
@ -208,13 +205,8 @@ def order_l_l_sym(l_l_sym):
l_sym_without_header = sym_raw.split("\n")[3:-2]
l_l_sym_raw = [i.split() for i in l_sym_without_header]
print len(l_l_sym_raw)
l_l_sym_expend_sym = expend_sym_l(l_l_sym_raw)
print len(l_l_sym_expend_sym)
l_l_sym_ordered, l_order_mo = order_l_l_sym(l_l_sym_expend_sym)
l_l_sym_ordered = order_l_l_sym(l_l_sym_expend_sym)
#========
#MO COEF
@ -356,7 +348,6 @@ d_rep={"+":"1","-":"0"}
det_without_header = det_raw[pos+2::]
for line_raw in det_without_header.split("\n"):
line = line_raw
@ -364,10 +355,8 @@ for line_raw in det_without_header.split("\n"):
try:
float(line)
except ValueError:
line_order = [line_raw[i] for i in l_order_mo]
line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
print line.strip()
print "END_DET"