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Add Renormalization option in the python interface

This commit is contained in:
Sylvain Tricot 2019-11-27 14:09:55 +01:00
parent 13a43b0b70
commit 4a5f6f1161
9 changed files with 354 additions and 42 deletions
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2
Jenkinsfile vendored
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@ -13,7 +13,7 @@ pipeline {
sh '/bin/bash ./CI/CI.bash -t ci_venv' sh '/bin/bash ./CI/CI.bash -t ci_venv'
} }
} }
stage('Creatin a setup file and test installation...') { stage('Creating a setup file and test installation...') {
steps { steps {
sh '/bin/bash ./CI/CI.bash -p ci_venv' sh '/bin/bash ./CI/CI.bash -p ci_venv'
sh '/bin/bash ./package/MsSpec*.setup --accept -- -p ./ci_venv -y' sh '/bin/bash ./package/MsSpec*.setup --accept -- -p ./ci_venv -y'

8
src/msspec/calcio.py
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@ -637,6 +637,12 @@ class SpecIO(object):
line = fillstr(line, str(p.get_parameter('calc_ispher')), 29, 'left') line = fillstr(line, str(p.get_parameter('calc_ispher')), 29, 'left')
line = fillstr(line, str(p.get_parameter('calc_igr')), 39, 'left') line = fillstr(line, str(p.get_parameter('calc_igr')), 39, 'left')
content += line content += line
line = create_line("I_REN,N_REN,REN_R,REN_I")
line = fillstr(line, str(p.get_parameter('calc_iren')), 9, 'left')
line = fillstr(line, str(p.get_parameter('calc_nren')), 19, 'left')
line = fillstr(line, str(p.get_parameter('calc_renr')), 29, 'decimal')
line = fillstr(line, str(p.get_parameter('calc_reni')), 39, 'decimal')
content += line
line = create_line("ISFLIP,IR_DIA,ITRTL,I_TEST") line = create_line("ISFLIP,IR_DIA,ITRTL,I_TEST")
line = fillstr(line, str(p.get_parameter('calc_isflip')), 9, 'left') line = fillstr(line, str(p.get_parameter('calc_isflip')), 9, 'left')
line = fillstr(line, str(p.get_parameter('calc_irdia')), 19, 'left') line = fillstr(line, str(p.get_parameter('calc_irdia')), 19, 'left')
@ -856,7 +862,7 @@ class SpecIO(object):
'N_CL_L_M': 0, 'N_CL_L_M': 0,
'NE_M': self.phagenio.ne, 'NE_M': self.phagenio.ne,
'NL_M': self.phagenio.nlmax + 1, 'NL_M': self.phagenio.nlmax + 1,
'LI_M': get_li(self.parameters.extra_level), 'LI_M': get_li(self.parameters.extra_level) + 1,
'NEMET_M': 1, 'NEMET_M': 1,
'NO_ST_M': self.parameters.calc_no, 'NO_ST_M': self.parameters.calc_no,
} }

15
src/msspec/calculator.py
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@ -165,6 +165,19 @@ class _MSCALCULATOR(Calculator):
self.calculation_parameters = CalculationParameters( self.calculation_parameters = CalculationParameters(
self.global_parameters, self.phagen_parameters, self.spec_parameters) self.global_parameters, self.phagen_parameters, self.spec_parameters)
# initialize all parameters with defaults values
LOGGER.info("Set default values =========================================")
for p in (list(self.global_parameters) +
list(self.muffintin_parameters) +
list(self.tmatrix_parameters) +
list(self.source_parameters) +
list(self.detector_parameters) +
list(self.scan_parameters) +
list(self.calculation_parameters) +
list(self.spectroscopy_parameters)):
p.set(p.default)
LOGGER.info("End of default values ======================================")
# updated global parameters with provided keywords # updated global parameters with provided keywords
self.global_parameters.spectroscopy = spectroscopy self.global_parameters.spectroscopy = spectroscopy
self.global_parameters.algorithm = algorithm self.global_parameters.algorithm = algorithm
@ -344,7 +357,7 @@ class _MSCALCULATOR(Calculator):
'N_CL_L_M' : 1, 'N_CL_L_M' : 1,
'NE_M' : self.phagenio.ne, 'NE_M' : self.phagenio.ne,
'NL_M' : self.phagenio.nlmax + 1, 'NL_M' : self.phagenio.nlmax + 1,
'LI_M' : get_li(self.spec_parameters.extra_level), 'LI_M' : get_li(self.spec_parameters.extra_level) + 1,
'NEMET_M' : 1, 'NEMET_M' : 1,
'NO_ST_M' : self.spec_parameters.calc_no, 'NO_ST_M' : self.spec_parameters.calc_no,
'NDIF_M' : 10, 'NDIF_M' : 10,

102
src/msspec/parameters.py
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@ -1,4 +1,5 @@
# coding: utf-8 # coding: utf-8
# vim: set et ts=4 sw=4 sts nu fdm=indent:
""" """
Module parameters Module parameters
================= =================
@ -573,6 +574,12 @@ class SpecParameters(BaseParameters):
Parameter('calc_ispher', types=int, limits=[0, 1], default=1, Parameter('calc_ispher', types=int, limits=[0, 1], default=1,
fmt='d'), fmt='d'),
Parameter('calc_igr', types=int, limits=[0, 2], default=0, fmt='d'), Parameter('calc_igr', types=int, limits=[0, 2], default=0, fmt='d'),
Parameter('calc_iren', types=int, limits=[0, 4], default=1, fmt='d'),
Parameter('calc_nren', types=int, limits=[1, None], default=1, fmt='d'),
Parameter('calc_renr', types=float, limits=[None, None], default=1., fmt='.3f'),
Parameter('calc_reni', types=float, limits=[None, None], default=0., fmt='.3f'),
Parameter('calc_isflip', types=int, limits=[0, 1], default=0, Parameter('calc_isflip', types=int, limits=[0, 1], default=0,
fmt='d'), fmt='d'),
Parameter('calc_irdia', types=int, limits=[0, 1], default=0, Parameter('calc_irdia', types=int, limits=[0, 1], default=0,
@ -1233,14 +1240,14 @@ class ScanParameters(BaseParameters):
spectro = self.global_parameters.spectroscopy spectro = self.global_parameters.spectroscopy
scantype = self.get_parameter('type').value scantype = self.get_parameter('type').value
if scantype == 'scatf': #if scantype == 'scatf':
comment = 'with the scattering factor scan type.' # comment = 'with the scattering factor scan type.'
if spectro == 'EXAFS': #if spectro == 'EXAFS':
comment = 'in EXAFS spetroscopy.' # comment = 'in EXAFS spetroscopy.'
if spectro in ('EXAFS',) or scantype in ('scatf',): #if spectro in ('EXAFS',) or scantype in ('scatf',):
msg = 'Setting the theta angle is not possible %s' % comment # msg = 'Setting the theta angle is not possible %s' % comment
LOGGER.error('Incompatible options!') # LOGGER.error('Incompatible options!')
raise ValueError(msg) # raise ValueError(msg)
# p._value = np.array(p.value, dtype=np.float).flatten() # p._value = np.array(p.value, dtype=np.float).flatten()
arr = np.array(p.value, dtype=np.float).flatten() arr = np.array(p.value, dtype=np.float).flatten()
@ -1268,14 +1275,14 @@ class ScanParameters(BaseParameters):
spectro = self.global_parameters.spectroscopy spectro = self.global_parameters.spectroscopy
scantype = self.get_parameter('type').value scantype = self.get_parameter('type').value
if scantype == 'scatf': #if scantype == 'scatf':
comment = 'with scattering factor scan type.' # comment = 'with scattering factor scan type.'
if spectro == 'EXAFS': #if spectro == 'EXAFS':
comment = 'in EXAFS spetroscopy.' # comment = 'in EXAFS spetroscopy.'
if spectro in ('EXAFS',) or scantype in ('scatf',): #if spectro in ('EXAFS',) or scantype in ('scatf',):
msg = 'Setting the phi angle is not possible %s' % comment # msg = 'Setting the phi angle is not possible %s' % comment
LOGGER.error('Incompatible options') # LOGGER.error('Incompatible options')
raise ValueError(msg) # raise ValueError(msg)
arr = np.array(p.value, dtype=np.float).flatten() arr = np.array(p.value, dtype=np.float).flatten()
@ -1365,6 +1372,18 @@ class CalculationParameters(BaseParameters):
doc=textwrap.dedent(""" doc=textwrap.dedent("""
The scattering order. Only meaningful for the 'expansion' algorithm. The scattering order. Only meaningful for the 'expansion' algorithm.
Its value is limited to 10.""")), Its value is limited to 10.""")),
Parameter('renormalization_mode', allowed_values=(None, 'Sigma_n', 'G_n'),
types=(type(None), str), default=None,
doc=textwrap.dedent("""
Enable the calculation of the coefficients for the renormalization of
the multiple scattering series.
Only meaningful for the 'expansion' algorithm. You can choose to
renormalize in terms of the Sigma_n or G_n matrices.""")),
Parameter('renormalization_omega', types=(int,float,complex),
default=1.+0j,
doc=textwrap.dedent("""
The :math:`\\omega` coefficient used to initialize the
renormalization alogorithm.""")),
Parameter('RA_cutoff_damping', types=int, limits=(0, None), Parameter('RA_cutoff_damping', types=int, limits=(0, None),
default=0, doc=textwrap.dedent(""" default=0, doc=textwrap.dedent("""
The Rehr-Albers truncation order. If > 0, the *RA_cutoff* is The Rehr-Albers truncation order. If > 0, the *RA_cutoff* is
@ -1489,6 +1508,22 @@ class CalculationParameters(BaseParameters):
self.spec_parameters.calc_ndif = p.value self.spec_parameters.calc_ndif = p.value
LOGGER.info('Scattering order set to %s', p.value) LOGGER.info('Scattering order set to %s', p.value)
def bind_renormalization_mode(self, p):
if p.value is None:
self.spec_parameters.calc_iren = 0
else:
if p.value.lower() == 'Sigma_n'.lower():
self.spec_parameters.calc_iren = 1
elif p.value.lower() == 'G_n'.lower():
self.spec_parameters.calc_iren = 2
LOGGER.info(f"Renormalization activated with \'{p.value}\' method")
def bind_renormalization_omega(self, p):
omega = complex(p.value)
self.spec_parameters.calc_renr = omega.real
self.spec_parameters.calc_reni = omega.imag
LOGGER.info(f"Renormalization omega set to \'{p.value}\'")
def bind_RA_cutoff_damping(self, p): def bind_RA_cutoff_damping(self, p):
self.spec_parameters.calc_ino = p.value self.spec_parameters.calc_ino = p.value
LOGGER.info('Rehr-Albers cutoff damping set to %s', p.value) LOGGER.info('Rehr-Albers cutoff damping set to %s', p.value)
@ -1502,7 +1537,8 @@ class CalculationParameters(BaseParameters):
LOGGER.info('Type of basis functions: \'%s\'', p.value) LOGGER.info('Type of basis functions: \'%s\'', p.value)
def bind_spin_flip(self, p): def bind_spin_flip(self, p):
if self.global_parameters.spinpol is False: isflip = int(p.value)
if self.global_parameters.spinpol is False and isflip:
err_msg = ( err_msg = (
"'{}' is ignored since the 'spinpol' global parameter is set " "'{}' is ignored since the 'spinpol' global parameter is set "
"to False. Enable spin polarization in the constructor of " "to False. Enable spin polarization in the constructor of "
@ -1510,36 +1546,32 @@ class CalculationParameters(BaseParameters):
).format(p.name) ).format(p.name)
LOGGER.error("Incompatible options!") LOGGER.error("Incompatible options!")
raise ValueError(err_msg) raise ValueError(err_msg)
isflip = int(p.value)
self.spec_parameters.calc_isflip = isflip self.spec_parameters.calc_isflip = isflip
LOGGER.info('Spin-flip set to %s', p.value) LOGGER.info('Spin-flip set to %s', p.value)
def bind_integrals(self, p): def bind_integrals(self, p):
if self.global_parameters.spinpol is False:
err_msg = (
"'{}' is ignored since the 'spinpol' global parameter is set "
"to False. Enable spin polarization in the constructor of "
"your Calculator if you want to use this option."
).format(p.name)
LOGGER.error("Incompatible options!")
raise ValueError(err_msg)
irdia = 0 if p.value == 'all' else 1 irdia = 0 if p.value == 'all' else 1
self.spec_parameters.calc_irdia = irdia self.spec_parameters.calc_irdia = irdia
LOGGER.info('Radial integrals taken into account: %s', p.value) LOGGER.info('Radial integrals taken into account: %s', p.value)
if self.global_parameters.spinpol is False:
LOGGER.warning(
f"'{p.name}' is ignored since the 'spinpol' global parameter is set "
"to False. Enable spin polarization in the constructor of "
"your Calculator if you want to use this option.")
def bind_path_filtering(self, p): def bind_path_filtering(self, p):
ifwd = ipw = ilength = 0 ifwd = ipw = ilength = 0
ipp = 1 ipp = 1
if ('plane_wave_spin_averaged' in p.value and 'plane_wave_normal' in
p.value):
err_msg = (
"Only one plane wave filter (either 'plane_wave_normal' or "
"'plane_wave_spin_averaged') can be used at a time (along "
"with other filters if needed).")
LOGGER.error('Incompatible options!')
raise ValueError(err_msg)
if p.value != None: if p.value != None:
if ('plane_wave_spin_averaged' in p.value and 'plane_wave_normal' in
p.value):
err_msg = (
"Only one plane wave filter (either 'plane_wave_normal' or "
"'plane_wave_spin_averaged') can be used at a time (along "
"with other filters if needed).")
LOGGER.error('Incompatible options!')
raise ValueError(err_msg)
if 'forward_scattering' in p.value: if 'forward_scattering' in p.value:
ifwd = 1 ifwd = 1
if 'backward_scattering' in p.value: if 'backward_scattering' in p.value:
@ -1702,7 +1734,7 @@ class PEDParameters(BaseParameters):
None: 0, None: 0,
'single': 1, 'single': 1,
'both': 2} 'both': 2}
self.spec_parameters.ped_so = somap[p.value] self.spec_parameters.ped_iso = somap[p.value]
class EIGParameters(BaseParameters): class EIGParameters(BaseParameters):

2
src/msspec/spec/fortran/Makefile
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@ -1,6 +1,6 @@
COMP=gfortran COMP=gfortran
objects_src := dim_mod.f modules.f allocation.f spec.f objects_src := dim_mod.f modules.f renormalization.f allocation.f spec.f
objects := $(patsubst %.f,%.o, $(objects_src)) objects := $(patsubst %.f,%.o, $(objects_src))
OPTS := -g -Wall -Wextra -Warray-temporaries -Wconversion -fbacktrace -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan OPTS := -g -Wall -Wextra -Warray-temporaries -Wconversion -fbacktrace -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan

4
src/msspec/spec/fortran/allocation.f
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@ -10,6 +10,7 @@
USE BASES_MOD USE BASES_MOD
USE CLUSLIM_MOD USE CLUSLIM_MOD
USE COOR_MOD USE COOR_MOD
USE C_RENORM_MOD
USE DEBWAL_MOD USE DEBWAL_MOD
USE INDAT_MOD USE INDAT_MOD
USE INIT_A_MOD USE INIT_A_MOD
@ -27,6 +28,7 @@
USE PARCAL_A_MOD USE PARCAL_A_MOD
USE RELADS_MOD USE RELADS_MOD
USE RELAX_MOD USE RELAX_MOD
USE RENORM_MOD
USE RESEAU_MOD USE RESEAU_MOD
USE SPIN_MOD USE SPIN_MOD
USE TESTS_MOD USE TESTS_MOD
@ -113,6 +115,7 @@
CALL ALLOC_BASES() CALL ALLOC_BASES()
CALL ALLOC_CLUSLIM() CALL ALLOC_CLUSLIM()
CALL ALLOC_COOR() CALL ALLOC_COOR()
CALL ALLOC_C_RENORM()
CALL ALLOC_DEBWAL() CALL ALLOC_DEBWAL()
CALL ALLOC_INDAT() CALL ALLOC_INDAT()
CALL ALLOC_INIT_A() CALL ALLOC_INIT_A()
@ -130,6 +133,7 @@
CALL ALLOC_PARCAL_A() CALL ALLOC_PARCAL_A()
CALL ALLOC_RELADS() CALL ALLOC_RELADS()
CALL ALLOC_RELAX() CALL ALLOC_RELAX()
CALL ALLOC_RENORM()
CALL ALLOC_RESEAU() CALL ALLOC_RESEAU()
CALL ALLOC_SPIN() CALL ALLOC_SPIN()
CALL ALLOC_TESTS() CALL ALLOC_TESTS()

24
src/msspec/spec/fortran/modules.f
View File

@ -1416,4 +1416,26 @@ C=======================================================================
ALLOCATE(JPON(NPATH_M,NDIF_M)) ALLOCATE(JPON(NPATH_M,NDIF_M))
END SUBROUTINE ALLOC_PRINTP END SUBROUTINE ALLOC_PRINTP
END MODULE PRINTP_MOD END MODULE PRINTP_MOD
C=======================================================================
MODULE RENORM_MOD
IMPLICIT NONE
INTEGER :: I_REN, N_REN
REAL :: REN_R, REN_I
CONTAINS
SUBROUTINE ALLOC_RENORM()
USE DIM_MOD
END SUBROUTINE ALLOC_RENORM
END MODULE RENORM_MOD
C=======================================================================
MODULE C_RENORM_MOD
IMPLICIT NONE
COMPLEX, ALLOCATABLE, DIMENSION(:) :: C_REN
CONTAINS
SUBROUTINE ALLOC_C_RENORM()
USE DIM_MOD
IF (ALLOCATED(C_REN)) THEN
DEALLOCATE(C_REN)
ENDIF
ALLOCATE(C_REN(0:NDIF_M))
END SUBROUTINE ALLOC_C_RENORM
END MODULE C_RENORM_MOD

210
src/msspec/spec/fortran/renormalization.f Normal file
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@ -0,0 +1,210 @@
SUBROUTINE COEF_RENORM(NDIF)
C
C This subroutine computes the coefficients for the renormalization
C of the multiple scattering series. These coefficients are
C expressed as C_REN(K) where K is the multiple scattering order.
C REN2 is the value of the mixing (or renormalization) parameter.
C
C NDIF is the scattering order at which the series is truncated,
C so that K varies from 0 to NDIF.
C
C COMMON /RENORM/:
C
C I_REN = 1 : renormalization in terms of G_n matrices (n : N_REN)
C = 2 : renormalization in terms of the Sigma_n matrices
C = 3 : renormalization in terms of the Z_n matrices
C = 4 : renormalization in terms of the Pi_1 matrix
C
C N_REN = n
C
C REN = REN_R+IC*REN_I : omega
C
C Last modified : 11 Apr 2019
C
USE DIM_MOD
USE C_RENORM_MOD
USE RENORM_MOD
C
REAL C(0:NDIF_M,0:NDIF_M)
C
COMPLEX REN,REN2,COEF1,COEF2,ZEROC,ONEC,IC
COMPLEX Y1(0:NDIF_M,0:NDIF_M)
C
C
ZEROC=(0.,0.)
ONEC=(1.,0.)
IC=(0.,1.)
C
REN=REN_R+IC*REN_I ! omega
C
C Initialisation of renormalization coefficients
C
DO J=0,NDIF
C_REN(J)=ZEROC
ENDDO
C
C Computing the binomial coefficients C(N,K) = (N) = N! / K! (N-K)!
C (K)
CCCC 2019.06.09 Aika
c=0.0
CCCC 2019.06.09 Aika
C(0,0)=1.
C(1,0)=1.
C(1,1)=1.
DO N=2,NDIF
C(N,0)=1.
C(N,N)=1.
DO K=1,N-1
C(N,K)=C(N-1,K)+C(N-1,K-1)
ENDDO
ENDDO
C
IF(I_REN.LE.3) THEN
C
C Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n)
C
IF(I_REN.EQ.1) THEN
C
C.....(g_n,G_n) renormalization
C
REN2=REN**N_REN ! g_n = omega^n
C
ELSEIF(I_REN.EQ.2) THEN
C
C.....(s_{n},Sigma_n) renormalization
C
REN2=(ONEC-REN**(N_REN+1))/(FLOAT(N_REN+1)*(ONEC-REN)) ! s_n
C
ELSEIF(I_REN.EQ.3) THEN
C
C.....(zeta_{n},Z_n) renormalization
C
C 2019.04.29
C REN2=(REN-ONEC)**(N_REN+1) ! zeta_n
C 2019.06.09
C REN2=-(REN-ONEC)**(N_REN+1) ! zeta_n
REN2=-(ONCE-REN)**(N_REN+1) ! zeta_n
C
ENDIF
C
C AT & MTD 2019.04.17 - summation over j ?
DO K=0,NDIF
c_ren(k)=zeroc
DO J=K,NDIF
C_REN(K)=C_REN(K)+c(j,k)*(ONEC-REN2)**(J-K)
ENDDO
c_ren(k)=c_ren(k)*ren2**(k+1)
ENDDO
C
C DO K=0,NDIF
C COEF1=REN2**(K+1)
C DO J=K,NDIF
C COEF2=(ONEC-REN2)**(J-K)
C C_REN(J)=C_REN(J)+COEF1*COEF2*C(J,K)
C ENDDO
C ENDDO
C
ELSEIF(I_REN.EQ.4) THEN
C
C Loewdin (Pi_1) renormalization for n = 1
C
C Notation: Y1(M,K) : [Y_1^m]_k
C 2019.06.09
C Notation: Y1(K,M) : [Y_1^k]_m
C
COEF1=ONEC-REN ! (1 - omega)
DO K=0,NDIF
Y1(K,K)=COEF1**K
IF(K.LT.NDIF) THEN
DO M=K+1,NDIF
COEF2=(REN**(M-K))*(COEF1**(2*K-M))
C 2019.04.19 AT & MTD
C Y1(M,K)=COEF2*(C(K,M-K)+COEF1*C(K,M-K-1))
Y1(K,M)=COEF2*(C(K,M-K)+COEF1*C(K,M-K-1))
ENDDO
ENDIF
ENDDO
C
DO K=0,NDIF
IN=INT(K/2)
C_REN(K)=ZEROC
DO M=IN,K
C_REN(K)=C_REN(K)+Y1(M,K)
ENDDO
ENDDO
C
ENDIF
C
END
C
C=======================================================================
C
SUBROUTINE COEF_LOEWDIN(NDIF)
C
C This subroutine computes the coefficients for the Loewdin expansion
C of the multiple scattering series. These coefficients are
C expressed as C_LOW(K) where K is the multiple scattering order.
C REN is the value of the mixing (or renormalization) parameter.
C NDIF is the scattering order at which the series is truncated,
C so that K varies from 0 to NDIF.
C
C Corresponds to parameter I_REN = 5
C
C Notation: X(K,N) = X_n(omega,k)
C
C
C Last modified : 11 Apr 2019
C
USE DIM_MOD
USE C_RENORM_MOD, C_LOW => C_REN
USE RENORM_MOD
C
COMPLEX X(0:NDIF_M,0:NDIF_M),SUM_L,POWER
COMPLEX REN,ZEROC,ONEC,IC
C
C
ZEROC=(0.,0.)
ONEC=(1.,0.)
IC=(0.,1.)
C
REN=REN_R+IC*REN_I ! omega
C
C Initialisation of renormalization coefficients
C
DO J=0,NDIF
C_LOW(J)=ZEROC
ENDDO
C
C Computing the X(N,K) coefficients, with K <= N
C
POWER=ONEC/REN
DO N=0,NDIF
POWER=POWER*REN ! omega^n
IF(N.EQ.0) THEN
X(N,0)=ONEC
ELSE
X(N,0)=ZEROC
ENDIF
DO K=1,NDIF
IF(K.GT.N) THEN
X(N,K)=ZEROC
ELSEIF(K.EQ.N) THEN
X(N,K)=POWER*X(N-1,K-1)
ELSE
X(N,K)=X(N-1,K)*(REN-POWER) + POWER*X(N-1,K-1)
ENDIF
ENDDO
ENDDO
C
C Calculation of L_n(omega,NDIF)
C
DO N=0,NDIF
SUM_L=ZEROC
DO K=N,NDIF
SUM_L=SUM_L+X(K,N)
ENDDO
C_LOW(N)=SUM_L
ENDDO
END

25
src/msspec/spec/fortran/spec.f
View File

@ -4976,6 +4976,7 @@ C
USE RA_MOD USE RA_MOD
USE RELADS_MOD USE RELADS_MOD
USE RELAX_MOD USE RELAX_MOD
USE RENORM_MOD
USE RESEAU_MOD USE RESEAU_MOD
USE SPECTRUM_MOD USE SPECTRUM_MOD
USE SPIN_MOD USE SPIN_MOD
@ -5601,6 +5602,7 @@ C
READ(ICOM,1) RIEN READ(ICOM,1) RIEN
C C
READ(ICOM,21) NO,NDIF,ISPHER,I_GR READ(ICOM,21) NO,NDIF,ISPHER,I_GR
READ(ICOM,50) I_REN,N_REN,REN_R,REN_I
C C
IF(ISPHER.EQ.0) THEN IF(ISPHER.EQ.0) THEN
IDWSPH=0 IDWSPH=0
@ -6211,6 +6213,7 @@ C
IF(SPECTRO.NE.'EIG') THEN IF(SPECTRO.NE.'EIG') THEN
C C
WRITE(IUO1,121) NO,NDIF,ISPHER,I_GR WRITE(IUO1,121) NO,NDIF,ISPHER,I_GR
WRITE(IUO1,150) I_REN,N_REN,REN_R,REN_I
C C
IF(SPECTRO.EQ.'XAS') NDIF=NDIF+1 IF(SPECTRO.EQ.'XAS') NDIF=NDIF+1
C C
@ -6316,6 +6319,14 @@ C
ENDIF ENDIF
ENDIF ENDIF
C C
C Computing the renormalization coefficients
C
IF(I_REN.LE.4) THEN
CALL COEF_RENORM(NDIF)
ELSEIF(I_REN.EQ.5) THEN
CALL COEF_LOEWDIN(NDIF)
ENDIF
C
C Storage of the logarithm of the Gamma function GLD(N+1,N_INT) C Storage of the logarithm of the Gamma function GLD(N+1,N_INT)
C for integer (N_INT=1) and semi-integer (N_INT=2) values : C for integer (N_INT=1) and semi-integer (N_INT=2) values :
C C
@ -6667,6 +6678,7 @@ C
47 FORMAT(5X,I5,6X,I4,6X,I4,8X,F6.3) 47 FORMAT(5X,I5,6X,I4,6X,I4,8X,F6.3)
48 FORMAT(9X,I1,9X,I1,9X,I1,9X,I1) 48 FORMAT(9X,I1,9X,I1,9X,I1,9X,I1)
49 FORMAT(8X,I2,6X,F7.2,3X,F7.2) 49 FORMAT(8X,I2,6X,F7.2,3X,F7.2)
50 FORMAT(9X,I1,9X,I1,6X,F8.3,2X,F8.3)
C C
C C
C.................... Write FORMAT .................... C.................... Write FORMAT ....................
@ -6733,6 +6745,7 @@ C
147 FORMAT(8X,I5,6X,I4,6X,I4,8X,F6.3,5X,'N_MAX,N_ITER,N_TABLE,SHIFT') 147 FORMAT(8X,I5,6X,I4,6X,I4,8X,F6.3,5X,'N_MAX,N_ITER,N_TABLE,SHIFT')
148 FORMAT(12X,I1,9X,I1,9X,I1,9X,I1,9X,'I_XN,I_VA,I_GN,I_WN') 148 FORMAT(12X,I1,9X,I1,9X,I1,9X,I1,9X,'I_XN,I_VA,I_GN,I_WN')
149 FORMAT(11X,I2,6X,F7.2,3X,F7.2,16X,'L,ALPHA,BETA') 149 FORMAT(11X,I2,6X,F7.2,3X,F7.2,16X,'L,ALPHA,BETA')
150 FORMAT(12X,I1,9X,I1,6X,F8.3,2X,F8.3,5X,'I_REN,N_REN,REN_R,REN_I')
C C
201 FORMAT(///,21X,10A4,////) 201 FORMAT(///,21X,10A4,////)
203 FORMAT('**************************************************', 203 FORMAT('**************************************************',
@ -10575,6 +10588,7 @@ C
USE DIM_MOD USE DIM_MOD
C C
USE APPROX_MOD USE APPROX_MOD
USE C_RENORM_MOD
USE EXPFAC_MOD USE EXPFAC_MOD
USE EXTREM_MOD USE EXTREM_MOD
USE INIT_L_MOD USE INIT_L_MOD
@ -10585,6 +10599,7 @@ C
USE PATH_MOD USE PATH_MOD
USE PRINTP_MOD USE PRINTP_MOD
USE RA_MOD USE RA_MOD
USE RENORM_MOD
USE ROT_MOD USE ROT_MOD
USE SCATMAT_MOD , F => F21 USE SCATMAT_MOD , F => F21
USE TESTS_MOD USE TESTS_MOD
@ -10672,6 +10687,13 @@ C
COEF=COEF*CEXDW(JSC) COEF=COEF*CEXDW(JSC)
ENDDO ENDDO
C C
C Renormalization of the path
C
IF(I_REN.GE.1) THEN
COEF=COEF*C_REN(JORDP)
write(354,*) JORDP,C_REN(JORDP)
ENDIF
C
C Call of the subroutines used for the R-A termination matrix C Call of the subroutines used for the R-A termination matrix
C This termination matrix is now merged into PATHOP C This termination matrix is now merged into PATHOP
C C
@ -11245,6 +11267,7 @@ C
USE AMPLI_MOD USE AMPLI_MOD
USE APPROX_MOD USE APPROX_MOD
USE COOR_MOD , NTCLU => NATCLU, NTP => NATYP USE COOR_MOD , NTCLU => NATCLU, NTP => NATYP
USE C_RENORM_MOD
USE DEBWAL_MOD USE DEBWAL_MOD
USE DIRECT_MOD , RTHETA => RTHEXT USE DIRECT_MOD , RTHETA => RTHEXT
USE EXTREM_MOD USE EXTREM_MOD
@ -11261,6 +11284,7 @@ C
USE PARCAL_MOD USE PARCAL_MOD
USE PATH_MOD USE PATH_MOD
USE PRINTP_MOD USE PRINTP_MOD
USE RENORM_MOD
USE RESEAU_MOD USE RESEAU_MOD
USE SPIN_MOD USE SPIN_MOD
USE TESTPA_MOD USE TESTPA_MOD
@ -12135,6 +12159,7 @@ C
ELSE ELSE
R2=TLT(LF,1,1,JE) R2=TLT(LF,1,1,JE)
ENDIF ENDIF
IF(I_REN.GE.1) R2=R2*C_REN(0)
DO MF=-LF,LF DO MF=-LF,LF
MR=2+MF-MI MR=2+MF-MI
LMR=LRR+MR LMR=LRR+MR