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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
View File

@ -19,8 +19,8 @@
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
#
# Source file : src/msspec/parameters.py
# Last modified: Tue, 15 Feb 2022 15:37:28 +0100
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>
# Last modified: Thu, 27 Feb 2025 15:47:32 +0100
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
"""
@ -400,7 +400,7 @@ class SpecParameters(BaseParameters):
fmt='d'),
Parameter('calctype_ipol', types=int, limits=(-1, 2), default=0,
fmt='d'),
Parameter('calctype_iamp', types=int, limits=(0, 1), default=1,
Parameter('calctype_iamp', types=int, limits=(0, 1), default=0,
fmt='d'),
Parameter('ped_li', types=str, default='1s'),
@ -1446,14 +1446,14 @@ class CalculationParameters(BaseParameters):
The scattering order. Only meaningful for the 'expansion' algorithm.
Its value is limited to 10."""),
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,
doc="""
Enable the calculation of the coefficients for the renormalization of
the multiple scattering series.
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:`K^2` matrices"""),
:math:`\\Sigma_n`, the :math:`Z_n`, the Löwdin :math:`\\Pi_1` or
:math:`L_n` matrices"""),
Parameter('renormalization_omega', types=(int,float,complex),
default=1.+0j,
doc="""
@ -1589,7 +1589,7 @@ class CalculationParameters(BaseParameters):
'Sigma_n': 2,
'Z_n' : 3,
'Pi_1' : 4,
'Lowdin' : 5}
'L_n' : 5}
# Check that the method is neither 'Z_n' nor 'K^2' for other
# 'spetroscopy' than EIG
try:

11
src/msspec/spec/fortran/common_sub/read_data.f
View File

@ -1404,11 +1404,12 @@ 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 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)
C
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 :

321
src/msspec/spec/fortran/renormalization/renormalization.f
View File

@ -1,53 +1,66 @@
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
!
! This subroutine computes the coefficients for the renormalization
! of the multiple scattering series. These coefficients are
! expressed as C_REN(K) where K is the multiple scattering order.
! REN2 is the value of the mixing (or renormalization) parameter.
!
! NDIF is the scattering order at which the series is truncated,
! so that K varies from 0 to NDIF.
!
! COMMON /RENORM/:
!
! I_REN = 1 : renormalization in terms of G_n matrices (n : N_REN)
! = 2 : renormalization in terms of the Sigma_n matrices
! = 3 : renormalization in terms of the Z_n matrices
! = 4 : Löwdin renormalization in terms of the Pi_1 matrices
! = 5 : Löwdin renormalization in terms of the L_n matrices
!
! N_REN = renormalization order n
!
! REN = REN_R + i * REN_I : omega
!
!
! 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 C_RENORM_MOD
USE RENORM_MOD
C
!
INTEGER M_MIN, M_MAX
!
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 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
!
! Initialisation of renormalization coefficients
!
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
!
! Computing the binomial coefficients C(N,K) = (N) = N! / K! (N-K)!
! (K)
!CCC 2019.06.09 Aika
c=0.0
CCCC 2019.06.09 Aika
!CCC 2019.06.09 Aika
C(0,0)=1.
C(1,0)=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)
ENDDO
ENDDO
C
!
IF(I_REN.LE.3) THEN
C
C Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n)
C
!
! Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n)
!
IF(I_REN.EQ.1) THEN
C
C.....(g_n,G_n) renormalization
C
!
!.....(g_n,G_n) renormalization
!
REN2=REN**N_REN ! g_n = omega^n
C
!
ELSEIF(I_REN.EQ.2) THEN
C
C.....(s_{n},Sigma_n) renormalization
C
!
!.....(s_{n},Sigma_n) renormalization
!
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
!
!.....(zeta_{n},Z_n) renormalization
!
! 2019.04.29
! REN2=(REN-ONEC)**(N_REN+1) ! zeta_n
! 2019.06.09
! 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 ?
!
! AT & MTD 2019.04.17 - summation over j ?
DO K=0,NDIF
c_ren(k)=zeroc
C_REN(K)=ZEROC
DO J=K,NDIF
C_REN(K)=C_REN(K)+c(j,k)*(ONEC-REN2)**(J-K)
C_REN(K)=C_REN(K)+C(J,K)*(ONEC-REN2)**(J-K)
ENDDO
c_ren(k)=c_ren(k)*ren2**(k+1)
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
!
! DO K=0,NDIF
! COEF1=REN2**(K+1)
! DO J=K,NDIF
! COEF2=(ONEC-REN2)**(J-K)
! C_REN(J)=C_REN(J)+COEF1*COEF2*C(J,K)
! ENDDO
! ENDDO
!
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
!
! Loewdin (Pi_1) renormalization for n = 1
!
! Notation: Y1(K,M) : [Y_1^k]_m
!
! with k : scattering order
! m : summation index
!
COEF1 = ONEC - REN ! (1 - omega)
!
Y1(0,0) = ONEC !
!
DO K = 1, NDIF !
M_MAX = MIN(K,NDIF) !
M_MIN = INT(K / 2) !
DO M = M_MIN, M_MAX !
COEF2 = (REN**(K-M)) * (COEF1**(2*M-K)) !
Y1(K,M) = COEF2 * ( C(M,K-M) + COEF1 * C(M,K-M-1) ) !
END DO !
END DO
! !
C_REN(0) = ONEC !
C_REN(1) = ONEC !
DO K = 2, 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
IF(N == 0) THEN !
X(N,0) = ONEC !
ELSE !
X(N,0) = ZEROC !
END IF !
DO K = 1, NDIF !
IF(K > N) THEN !
X(N,K) = ZEROC !
ELSE IF(K == 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)!
END IF !
END DO !
END DO !
!
! Calculation of L_n(omega,NDIF)
!
DO N = 0, NDIF !
SUM_L = ZEROC !
DO K = N, NDIF !
SUM_L = SUM_L + X(K,N) !
END DO !
C_REN(N) = SUM_L !
END DO !
!
END IF !
!
END