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Fix bug in Pi_1 renormalization. 

The 'L_n' scheme is still not working yet but 'G_n', 'Sigma_n' and
'Pi_1' are working.
This commit is contained in:
Sylvain Tricot 2025-02-27 15:47:32 +01:00
parent 5c5c57be2b
commit d863c98d75
3 changed files with 164 additions and 182 deletions
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14
src/msspec/parameters.py
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@ -19,8 +19,8 @@
# along with this msspec. If not, see <http://www.gnu.org/licenses/>. # along with this msspec. If not, see <http://www.gnu.org/licenses/>.
# #
# Source file : src/msspec/parameters.py # Source file : src/msspec/parameters.py
# Last modified: Tue, 15 Feb 2022 15:37:28 +0100 # Last modified: Thu, 27 Feb 2025 15:47:32 +0100
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
""" """
@ -400,7 +400,7 @@ class SpecParameters(BaseParameters):
fmt='d'), fmt='d'),
Parameter('calctype_ipol', types=int, limits=(-1, 2), default=0, Parameter('calctype_ipol', types=int, limits=(-1, 2), default=0,
fmt='d'), fmt='d'),
Parameter('calctype_iamp', types=int, limits=(0, 1), default=1, Parameter('calctype_iamp', types=int, limits=(0, 1), default=0,
fmt='d'), fmt='d'),
Parameter('ped_li', types=str, default='1s'), Parameter('ped_li', types=str, default='1s'),
@ -1446,14 +1446,14 @@ class CalculationParameters(BaseParameters):
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, 'G_n', 'Sigma_n', Parameter('renormalization_mode', allowed_values=(None, 'G_n', 'Sigma_n',
'Z_n', 'Pi_1', 'Lowdin'), 'Z_n', 'Pi_1', 'L_n'),
types=(type(None), str), default=None, types=(type(None), str), default=None,
doc=""" doc="""
Enable the calculation of the coefficients for the renormalization of Enable the calculation of the coefficients for the renormalization of
the multiple scattering series. the multiple scattering series.
You can choose to renormalize in terms of the :math:`G_n`, the You can choose to renormalize in terms of the :math:`G_n`, the
:math:`\\Sigma_n`, the :math:`Z_n`, the :math:`\\Pi_1` or the Lowdin :math:`\\Sigma_n`, the :math:`Z_n`, the Löwdin :math:`\\Pi_1` or
:math:`K^2` matrices"""), :math:`L_n` matrices"""),
Parameter('renormalization_omega', types=(int,float,complex), Parameter('renormalization_omega', types=(int,float,complex),
default=1.+0j, default=1.+0j,
doc=""" doc="""
@ -1589,7 +1589,7 @@ class CalculationParameters(BaseParameters):
'Sigma_n': 2, 'Sigma_n': 2,
'Z_n' : 3, 'Z_n' : 3,
'Pi_1' : 4, 'Pi_1' : 4,
'Lowdin' : 5} 'L_n' : 5}
# Check that the method is neither 'Z_n' nor 'K^2' for other # Check that the method is neither 'Z_n' nor 'K^2' for other
# 'spetroscopy' than EIG # 'spetroscopy' than EIG
try: try:

9
src/msspec/spec/fortran/common_sub/read_data.f
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@ -1404,11 +1404,12 @@ C
C C
C Computing the renormalization coefficients C Computing the renormalization coefficients
C C
IF(I_REN.LE.4) THEN C IF(I_REN.LE.4) THEN
C CALL COEF_RENORM(NDIF)
C ELSEIF(I_REN.EQ.5) THEN
C CALL COEF_LOEWDIN(NDIF)
C ENDIF
CALL COEF_RENORM(NDIF) CALL COEF_RENORM(NDIF)
ELSEIF(I_REN.EQ.5) THEN
CALL COEF_LOEWDIN(NDIF)
ENDIF
C 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 :

321
src/msspec/spec/fortran/renormalization/renormalization.f
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@ -1,53 +1,66 @@
SUBROUTINE COEF_RENORM(NDIF) SUBROUTINE COEF_RENORM(NDIF)
C !
C This subroutine computes the coefficients for the renormalization ! This subroutine computes the coefficients for the renormalization
C of the multiple scattering series. These coefficients are ! of the multiple scattering series. These coefficients are
C expressed as C_REN(K) where K is the multiple scattering order. ! expressed as C_REN(K) where K is the multiple scattering order.
C REN2 is the value of the mixing (or renormalization) parameter. ! REN2 is the value of the mixing (or renormalization) parameter.
C !
C NDIF is the scattering order at which the series is truncated, ! NDIF is the scattering order at which the series is truncated,
C so that K varies from 0 to NDIF. ! so that K varies from 0 to NDIF.
C !
C COMMON /RENORM/: ! COMMON /RENORM/:
C !
C I_REN = 1 : renormalization in terms of G_n matrices (n : N_REN) ! I_REN = 1 : renormalization in terms of G_n matrices (n : N_REN)
C = 2 : renormalization in terms of the Sigma_n matrices ! = 2 : renormalization in terms of the Sigma_n matrices
C = 3 : renormalization in terms of the Z_n matrices ! = 3 : renormalization in terms of the Z_n matrices
C = 4 : renormalization in terms of the Pi_1 matrix ! = 4 : Löwdin renormalization in terms of the Pi_1 matrices
C ! = 5 : Löwdin renormalization in terms of the L_n matrices
C N_REN = n !
C ! N_REN = renormalization order n
C REN = REN_R+IC*REN_I : omega !
C ! REN = REN_R + i * REN_I : omega
C Last modified : 11 Apr 2019 !
C !
! Reference: A. Takatsu, S. Tricot, P. Schieffer, K. Dunseath,
! M. Terao-Dunseath, K. Hatada and D. Sébilleau,
! Phys. Chem. Chem. Phys., 2022, 24, 5658
!
!
! Authors : D. Sébilleau, A. Takatsu, M. Terao-Dunseath, K. Dunseath
!
!
! Last modified (DS,ST): 26 Feb 2025
!
USE DIM_MOD USE DIM_MOD
USE C_RENORM_MOD USE C_RENORM_MOD
USE RENORM_MOD USE RENORM_MOD
C !
INTEGER M_MIN, M_MAX
!
REAL C(0:NDIF_M,0:NDIF_M) REAL C(0:NDIF_M,0:NDIF_M)
C !
COMPLEX X(0:NDIF_M,0:NDIF_M),SUM_L,POWER
COMPLEX REN,REN2,COEF1,COEF2,ZEROC,ONEC,IC COMPLEX REN,REN2,COEF1,COEF2,ZEROC,ONEC,IC
COMPLEX Y1(0:NDIF_M,0:NDIF_M) COMPLEX Y1(0:NDIF_M,0:NDIF_M)
C !
C !
ZEROC=(0.,0.) ZEROC=(0.,0.)
ONEC=(1.,0.) ONEC=(1.,0.)
IC=(0.,1.) IC=(0.,1.)
C !
REN=REN_R+IC*REN_I ! omega REN=REN_R+IC*REN_I ! omega
C !
C Initialisation of renormalization coefficients ! Initialisation of renormalization coefficients
C !
DO J=0,NDIF DO J=0,NDIF
C_REN(J)=ZEROC C_REN(J)=ZEROC
ENDDO ENDDO
C !
C Computing the binomial coefficients C(N,K) = (N) = N! / K! (N-K)! ! Computing the binomial coefficients C(N,K) = (N) = N! / K! (N-K)!
C (K) ! (K)
CCCC 2019.06.09 Aika !CCC 2019.06.09 Aika
c=0.0 c=0.0
CCCC 2019.06.09 Aika !CCC 2019.06.09 Aika
C(0,0)=1. C(0,0)=1.
C(1,0)=1. C(1,0)=1.
C(1,1)=1. C(1,1)=1.
@ -58,153 +71,121 @@ CCCC 2019.06.09 Aika
C(N,K)=C(N-1,K)+C(N-1,K-1) C(N,K)=C(N-1,K)+C(N-1,K-1)
ENDDO ENDDO
ENDDO ENDDO
C !
IF(I_REN.LE.3) THEN IF(I_REN.LE.3) THEN
C !
C Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n) ! Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n)
C !
IF(I_REN.EQ.1) THEN IF(I_REN.EQ.1) THEN
C !
C.....(g_n,G_n) renormalization !.....(g_n,G_n) renormalization
C !
REN2=REN**N_REN ! g_n = omega^n REN2=REN**N_REN ! g_n = omega^n
C !
ELSEIF(I_REN.EQ.2) THEN ELSEIF(I_REN.EQ.2) THEN
C !
C.....(s_{n},Sigma_n) renormalization !.....(s_{n},Sigma_n) renormalization
C !
REN2=(ONEC-REN**(N_REN+1))/(FLOAT(N_REN+1)*(ONEC-REN)) ! s_n REN2=(ONEC-REN**(N_REN+1))/(FLOAT(N_REN+1)*(ONEC-REN)) ! s_n
C !
ELSEIF(I_REN.EQ.3) THEN ELSEIF(I_REN.EQ.3) THEN
C !
C.....(zeta_{n},Z_n) renormalization !.....(zeta_{n},Z_n) renormalization
C !
C 2019.04.29 ! 2019.04.29
C REN2=(REN-ONEC)**(N_REN+1) ! zeta_n ! REN2=(REN-ONEC)**(N_REN+1) ! zeta_n
C 2019.06.09 ! 2019.06.09
C REN2=-(REN-ONEC)**(N_REN+1) ! zeta_n ! REN2=-(REN-ONEC)**(N_REN+1) ! zeta_n
REN2=-(ONCE-REN)**(N_REN+1) ! zeta_n REN2=-(ONCE-REN)**(N_REN+1) ! zeta_n
C !
ENDIF ENDIF
C !
C AT & MTD 2019.04.17 - summation over j ? ! AT & MTD 2019.04.17 - summation over j ?
DO K=0,NDIF 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 C_REN(K)=ZEROC
DO M=IN,K DO J=K,NDIF
C_REN(K)=C_REN(K)+Y1(M,K) C_REN(K)=C_REN(K)+C(J,K)*(ONEC-REN2)**(J-K)
ENDDO ENDDO
C_REN(K)=C_REN(K)*REN2**(K+1)
ENDDO ENDDO
C !
ENDIF ! DO K=0,NDIF
C ! COEF1=REN2**(K+1)
END ! DO J=K,NDIF
C ! COEF2=(ONEC-REN2)**(J-K)
C======================================================================= ! C_REN(J)=C_REN(J)+COEF1*COEF2*C(J,K)
C ! ENDDO
SUBROUTINE COEF_LOEWDIN(NDIF) ! ENDDO
C !
C This subroutine computes the coefficients for the Loewdin expansion ELSEIF(I_REN.EQ.4) THEN
C of the multiple scattering series. These coefficients are !
C expressed as C_LOW(K) where K is the multiple scattering order. ! Loewdin (Pi_1) renormalization for n = 1
C REN is the value of the mixing (or renormalization) parameter. !
C NDIF is the scattering order at which the series is truncated, ! Notation: Y1(K,M) : [Y_1^k]_m
C so that K varies from 0 to NDIF. !
C ! with k : scattering order
C Corresponds to parameter I_REN = 5 ! m : summation index
C !
C Notation: X(K,N) = X_n(omega,k) COEF1 = ONEC - REN ! (1 - omega)
C !
C Y1(0,0) = ONEC !
C Last modified : 11 Apr 2019 !
C DO K = 1, NDIF !
USE DIM_MOD M_MAX = MIN(K,NDIF) !
USE C_RENORM_MOD, C_LOW => C_REN M_MIN = INT(K / 2) !
USE RENORM_MOD DO M = M_MIN, M_MAX !
C COEF2 = (REN**(K-M)) * (COEF1**(2*M-K)) !
COMPLEX X(0:NDIF_M,0:NDIF_M),SUM_L,POWER Y1(K,M) = COEF2 * ( C(M,K-M) + COEF1 * C(M,K-M-1) ) !
COMPLEX REN,ZEROC,ONEC,IC END DO !
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
END DO END DO
C ! !
C Computing the X(N,K) coefficients, with K <= N C_REN(0) = ONEC !
C C_REN(1) = ONEC !
POWER=ONEC/REN DO K = 2, NDIF !
DO N=0,NDIF C_REN(K) = ZEROC !
DO M = M_MIN, M_MAX !
C_REN(K) = C_REN(K) + Y1(M,K) !
END DO !
END DO !
ELSE IF(I_REN.EQ.5) THEN
!
! Loewdin L_n(omega,NDIF) renormalization
!
! Notation: X(K,N) = X_n(omega,k)
!
!
! Computing the X(N,K) coefficients, with K <= N
!
POWER = ONEC / REN !
DO N = 0, NDIF !
POWER = POWER * REN ! omega^n POWER = POWER * REN ! omega^n
IF(N.EQ.0) THEN IF(N == 0) THEN !
X(N,0)=ONEC X(N,0) = ONEC !
ELSE ELSE !
X(N,0)=ZEROC X(N,0) = ZEROC !
ENDIF END IF !
DO K=1,NDIF DO K = 1, NDIF !
IF(K.GT.N) THEN IF(K > N) THEN !
X(N,K)=ZEROC X(N,K) = ZEROC !
ELSEIF(K.EQ.N) THEN ELSE IF(K == N) THEN !
X(N,K)=POWER*X(N-1,K-1) X(N,K) = POWER * X(N-1,K-1) !
ELSE ELSE !
X(N,K)=X(N-1,K)*(REN-POWER) + POWER*X(N-1,K-1) X(N,K) = X(N-1,K) * (REN - POWER) + POWER * X(N-1,K-1)!
ENDIF END IF !
ENDDO END DO !
ENDDO END DO !
C !
C Calculation of L_n(omega,NDIF) ! Calculation of L_n(omega,NDIF)
C !
DO N=0,NDIF DO N = 0, NDIF !
SUM_L=ZEROC SUM_L = ZEROC !
DO K=N,NDIF DO K = N, NDIF !
SUM_L=SUM_L+X(K,N) SUM_L = SUM_L + X(K,N) !
ENDDO END DO !
C_LOW(N)=SUM_L C_REN(N) = SUM_L !
ENDDO END DO !
!
END IF !
!
END END