diff --git a/parser/parser-exciting/exciting_parser_gw.py b/parser/parser-exciting/exciting_parser_gw.py
index 9f8425ac88d906b396b4bfade8ec3ad7b3042eb5..2ee4b9df8d387413faeca7a95cf045a37a84350c 100644
--- a/parser/parser-exciting/exciting_parser_gw.py
+++ b/parser/parser-exciting/exciting_parser_gw.py
@@ -21,9 +21,11 @@ class GWParser(object):
self.vertexLabels = []
self.vertexNum = 0
- def parseGW(self, gwFile, backend, dftMethodSectionGindex, dftSingleConfigurationGindex, xcName, unitCellVol):
+ def parseGW(self, gwFile, backend, dftMethodSectionGindex, dftSingleConfigurationGindex, xcName, unitCellVol,gmaxvr):
# logging.error("GW onClose_section_single_configuration_calculation")
# print("xcNameGW=", xcName)
+ self.gmaxvr = float(gmaxvr[0])
+# print("gkmax= ",self.gmaxvr)
self.unitCellVol = float(unitCellVol[0])
backend.openNonOverlappingSection("section_single_configuration_calculation")
if dftSingleConfigurationGindex is not None:
@@ -50,7 +52,7 @@ class GWParser(object):
if os.path.exists(inputFile):
selfGWSetGIndex = backend.openSection("section_method")
backend.addValue('electronic_structure_method', "G0W0")
- backend.addValue('x_exciting_gw_starting_point', xcName)
+ backend.addValue('gw_starting_point', xcName)
if dftMethodSectionGindex is not None:
m2mGindex = backend.openNonOverlappingSection("section_method_to_method_refs")
backend.addValue("method_to_method_ref", dftMethodSectionGindex)
@@ -66,8 +68,13 @@ class GWParser(object):
fgrid = "gaule2"
lmaxmb = 3
epsmb = 0.0001
-# gmb = 1.0
+ gmb = 1.0
sciavtype = "isotropic"
+ cutofftype = "none"
+ pwm = 2.0
+ ngridq = [2,2,2]
+ freqmax = 1.0
+ nomeg = 16
k1 = 0
k2 = 0
# f1 = 0
@@ -90,8 +97,8 @@ class GWParser(object):
s = s.split('=')
if s[0] == "<gw": k1 = i
if s[0] == "</gw>": k2 = i
- # if s[0] == "<freqgrid": f1 = i
- # if s[0] == "</freqgrid>": f2 = i
+ if s[0] == "<freqgrid": f1 = i
+ if s[0] == "</freqgrid>": f2 = i
if s[0] == "<selfenergy": s1 = i
if s[0] == "</selfenergy>": s2 = i
if s[0] == "<mixbasis": m1 = i
@@ -100,6 +107,8 @@ class GWParser(object):
if s[0] == "</barecoul>": bc2 = i
if s[0] == "<scrcoul": sc1 = i
if s[0] == "</scrcoul>": sc2 = i
+# print("m1= ",m1)
+# print("m2= ",m2)
with open(inputFile) as g:
i = 0
while 1:
@@ -108,43 +117,105 @@ class GWParser(object):
if not s: break
s = s.strip()
s = s.split('=')
- if (s[0] == "coreflag") and (i >= k1):
+ if (s[0] == "coreflag") and (i >= k1) and (i < (k2-1)):
coreflag = s[1][1:-1]
- if (s[0] == "singularity") and (i >= k1):
+ elif (s[0] == "coreflag") and (i == (k2-1)):
+ coreflag = s[1][1:-2]
+ if (s[0] == "singularity") and (i >= k1) and (i < (k2-1)):
freq_conv = s[1][1:-1]
- if (s[0] == "actype") and (i >= k1):
+ elif (s[0] == "singularity") and (i == (k2-1)):
+ freq_conv = s[1][1:-2]
+ if (s[0] == "actype") and (i >= k1) and (i < (k2-1)):
actype = s[1][1:-1]
- if (s[0] == "npol") and (i >= k1):
- npol = s[1][1:-1]
- if (s[0] == "nempty") and (i >= k1) and (i <= k2):
- pnempty = s[1][1:-1]
- if (s[0] == "scrtype") and (i >= k1):
+ elif (s[0] == "actype") and (i == (k2-1)):
+ actype = s[1][1:-2]
+ if (s[0] == "ngridq") and (i >= k1) and (i < (k2-1)):
+ dummy = s[1].split('"')
+ dummy1 = dummy[1].split()
+ for j in range(0,3):
+ ngridq[j] = int(dummy1[j])
+ elif (s[0] == "ngrid") and (i == (k2-1)):
+ dummy = s[1].split('"')
+ dummy1 = dummy[1].split()
+ for j in range(0,3):
+ ngridq[j] = int(dummy1[j])
+ if (s[0] == "npol") and (i >= k1) and (i < (k2-1)):
+ npol = int(s[1][1:-1])
+ elif (s[0] == "npol") and (i == (k2-1)):
+ npol = int(s[1][1:-2])
+ if (s[0] == "nempty") and (i >= k1) and (i < (k2-1)):
+ pnempty = int(s[1][1:-1])
+ elif (s[0] == "nempty") and (i == (k2-1)):
+ pnempty = int(s[1][1:-2])
+ if (s[0] == "scrtype") and (i >= k1) and (i < (k2-1)):
scrtype = s[1][1:-1]
- if (s[0] == "nempty") and (i >= s1) and (i <= s2):
- snempty = s[1][1:-1]
- if (s[0] == "nempty") and (i >= m1) and (i <= m2):
- lmaxmb = s[1][1:-1]
- if (s[0] == "nempty") and (i >= m1) and (i <= m2):
- epsmb = s[1][1:-1]
-# if (s[0] == "nempty") and (i >= m1) and (i <= m2):
-# gmb = s[1][1:-1]
- if (s[0] == "sciavtype") and (i >= sc11) and (i <= sc2):
+ elif (s[0] == "scrtype") and (i == (k2-1)):
+ scrtype = s[1][1:-2]
+ if (s[0] == "nempty") and (i >= s1) and (i < (s2-1)):
+ snempty = int(s[1][1:-1])
+ elif (s[0] == "nempty") and (i == (s2-1)):
+ snempty = int(s[1][1:-2])
+ if (s[0] == "freqmax") and (i >= f1) and (i < (f2-1)):
+ freqmax = float(s[1][1:-1])
+ elif (s[0] == "freqmax") and (i == (f2-1)):
+ freqmax = float(s[1][1:-2])
+ if (s[0] == "nomeg") and (i >= f1) and (i < (f2-1)):
+ nomeg = int(s[1][1:-1])
+ elif (s[0] == "nomeg") and (i == (f2-1)):
+ nomeg = int(s[1][1:-2])
+ if (s[0] == "lmaxmb") and (i >= m1) and (i < (m2-1)):
+ lmaxmb = int(s[1][1:-1])
+ elif (s[0] == "lmaxmb") and (i == (m2-1)):
+ lmaxmb = int(s[1][1:-2])
+ if (s[0] == "epsmb") and (i >= m1) and (i < (m2-1)):
+ epsmb = float(s[1][1:-1])
+ elif (s[0] == "epsmb") and (i == (m2-1)):
+ epsmb = float(s[1][1:-2])
+ if (s[0] == "gmb") and (i >= m1) and (i < (m2-1)):
+ gmb = float(s[1][1:-1])
+ elif (s[0] == "gmb") and (i == (m2-1)):
+ gmb = float(s[1][1:-2])
+ if (s[0] == "sciavtype") and (i >= sc1) and (i < (sc2-1)):
sciavtype = s[1][1:-1]
- if (s[0] == "fgrid") and (i >= k1):
+ elif (s[0] == "sciavtype") and (i == (sc2-1)):
+ sciavtype = s[1][1:-2]
+ if (s[0] == "fgrid") and (i >= k1) and (i < (k2-1)):
fgrid = s[1][1:-1]
- backend.addValue("x_exciting_gw_frequency_grid_type", fgrid)
- backend.addValue("x_exciting_gw_self_energy_c_empty_states", int(snempty))
- backend.addValue("x_exciting_gw_core_treatment", coreflag)
- backend.addValue("x_exciting_gw_self_energy_singularity_treatment", singularity)
- backend.addValue("x_exciting_gw_self_energy_c_analytical_continuation", actype)
- backend.addValue("x_exciting_gw_self_energy_c_number_of_poles", int(npol))
- backend.addValue("x_exciting_gw_screened_Coulomb", scrtype)
- backend.addValue("x_exciting_gw_polarizability_empty_states", int(pnempty))
- backend.addValue("x_exciting_gw_basis_set", "mixed")
- backend.addValue("x_exciting_gw_mixed_basis_lmax", lmaxmb)
- backend.addValue("x_exciting_gw_mixed_basis_tolerance", epsmb)
-# backend.addValue("x_exciting_gw_mixed_basis_gmax", gmb)
- backend.addValue("x_exciting_gw_screened_coulomb_volume_average",sciavtype)
+ elif (s[0] == "fgrid") and (i == (k2-1)):
+ fgrid = s[1][1:-2]
+ if (s[0] == "pwm") and (i >= bc1) and (i < (bc2-1)):
+ pwm = float(s[1][1:-1])
+ elif (s[0] == "pwm") and (i == (bc2-1)):
+ pwm = float(s[1][1:-2])
+ if (s[0] == "cutofftype") and (i >= bc1) and (i < (bc2-1)):
+ cutofftype = s[1][1:-1]
+ elif (s[0] == "cutofftype") and (i == (bc2-1)):
+ cutofftype = s[1][1:-2]
+# gmb = gmb*self.gmaxvr
+# pwm = pwm*gmb*self.gmaxvr
+# print("gmb= ",type(gmb))
+# print("pwm= ", type(pwm))
+# print("self.gmaxvr= ",type(self.gmaxvr))
+ backend.addValue("gw_frequency_grid_type", fgrid)
+ backend.addValue("gw_self_energy_c_number_of_empty_states", int(snempty))
+ backend.addValue("gw_core_treatment", coreflag)
+ backend.addValue("gw_self_energy_singularity_treatment", singularity)
+ backend.addValue("gw_self_energy_c_analytical_continuation", actype)
+ backend.addValue("gw_self_energy_c_number_of_poles", int(npol))
+ backend.addValue("gw_screened_Coulomb", scrtype)
+ backend.addValue("gw_polarizability_number_of_empty_states", int(pnempty))
+ backend.addValue("gw_basis_set", "mixed")
+ backend.addValue("gw_mixed_basis_lmax", lmaxmb)
+ backend.addValue("gw_mixed_basis_tolerance", epsmb)
+ backend.addValue("gw_mixed_basis_gmax", gmb*self.gmaxvr)
+ backend.addValue("gw_screened_coulomb_volume_average",sciavtype)
+ backend.addValue("gw_bare_coulomb_gmax", pwm*gmb*self.gmaxvr)
+ backend.addValue("gw_ngridq", ngridq)
+ backend.addValue("gw_bare_coulomb_cutofftype", cutofftype)
+ backend.addValue("gw_max_frequency", freqmax)
+ backend.addValue("gw_number_of_frequencies", nomeg)
+ backend.addValue("gw_qp_equation_treatment", "linearization")
+# backend.addArrayValues
backend.closeSection("section_method",selfGWSetGIndex)
if os.path.exists(vertexGWFile):
@@ -176,6 +247,7 @@ class GWParser(object):
eigvalGWGIndex = backend.openSection("section_eigenvalues")
with open(eigvalGWFile) as g:
qpGWKpoint=[]
+ Vxc = [[],[]]
Sx = [[],[]]
Sc = [[],[]]
qpE = [[],[]]
@@ -188,6 +260,7 @@ class GWParser(object):
if "k-point" in s.split():
qpGWKpoint.append([])
for i in range(0,2):
+ Vxc[i].append([])
Sx[i].append([])
Sc[i].append([])
qpE[i].append([])
@@ -212,14 +285,16 @@ class GWParser(object):
Sc[i][-1].append(fromH(float(s[5])))
qpE[i][-1].append(fromH(float(s[3])))
Znk[i][-1].append(float(s[9]))
+ Vxc[i][-1].append(fromH(float(s[6])))
backend.addValue("eigenvalues_kpoints", qpGWKpoint)
backend.addValue("number_of_eigenvalues", len(qpE[0]))
backend.addValue("number_of_eigenvalues_kpoints", len(qpGWKpoint))
backend.addValue("eigenvalues_values", qpE)
- backend.addValue("x_exciting_gw_qp_linearization_prefactor", Znk)
+ backend.addValue("gw_qp_linearization_prefactor", Znk)
backend.closeSection("section_eigenvalues",eigvalGWGIndex)
- backend.addValue("x_exciting_gw_self_energy_x", Sx)
- backend.addValue("x_exciting_gw_self_energy_c", Sc)
+ backend.addValue("gw_self_energy_x", Sx)
+ backend.addValue("gw_self_energy_c", Sc)
+ backend.addValue("gw_xc_potential", Vxc)
####################DOS######################
diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py
index d65bc613cffcb7c2226874d71b62960d33e8273a..91c787e4fd1709df0d39271fa390d77f4ee1e7f0 100644
--- a/parser/parser-exciting/parser_exciting.py
+++ b/parser/parser-exciting/parser_exciting.py
@@ -32,6 +32,7 @@ class ExcitingParserContext(object):
self.secRunIndex = None
self.unit_cell_vol = 0
self.xcName = None
+ self.gmaxvr = 0
def onOpen_section_system(self, backend, gIndex, section):
self.secSystemIndex = gIndex
@@ -61,7 +62,8 @@ class ExcitingParserContext(object):
dftMethodSectionGindex = self.secMethodIndex,
dftSingleConfigurationGindex = self.secSingleConfIndex,
xcName = self.xcName,
- unitCellVol = self.unit_cell_vol)
+ unitCellVol = self.unit_cell_vol,
+ gmaxvr = self.gmaxvr)
# logging.error("Finished GW")
break
@@ -247,6 +249,8 @@ class ExcitingParserContext(object):
self.unit_cell_vol = section["x_exciting_unit_cell_volume"]
# print("self.unit_cell_vol= ",self.unit_cell_vol)
+ self.gmaxvr = section["x_exciting_gmaxvr"]
+# print("gkmax= ", self.gkmax)
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
self.secSystemDescriptionIndex = gIndex