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Boost the maximum scattering order up to 18. 

The maximum scattering order in the Rehr Albers series
expansion was formerly limited to 10. The new limit is now 18.
This commit is contained in:
Sylvain Tricot 2025-03-13 11:20:31 +01:00
parent eefa8468f7
commit 183e704f34
7 changed files with 1477 additions and 9 deletions
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6
src/msspec/calculator.py
View File

@ -17,8 +17,8 @@
# 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/calculator.py # Source file : src/msspec/calculator.py
# Last modified: Tue, 25 Oct 2022 16:21:38 +0200 # Last modified: Thu, 13 Mar 2025 11:20:31 +0100
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1666707698 +0200 # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
""" """
@ -379,7 +379,7 @@ class _MSCALCULATOR(Calculator):
'LI_M' : get_li(self.spec_parameters.extra_level) + 1, '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' : 18,
'NSO_M' : 2, 'NSO_M' : 2,
'NTEMP_M' : 1, 'NTEMP_M' : 1,
'NODES_EX_M' : 3, 'NODES_EX_M' : 3,

10
src/msspec/parameters.py
View File

@ -19,7 +19,7 @@
# 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: Thu, 27 Feb 2025 15:47:32 +0100 # Last modified: Thu, 13 Mar 2025 11:20:31 +0100
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr> # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
@ -606,7 +606,7 @@ class SpecParameters(BaseParameters):
Parameter('eigval_beta', types=float, default=1., fmt='.2f'), Parameter('eigval_beta', types=float, default=1., fmt='.2f'),
Parameter('calc_no', types=int, limits=[0, 8], default=1, fmt='d'), Parameter('calc_no', types=int, limits=[0, 8], default=1, fmt='d'),
Parameter('calc_ndif', types=int, limits=[1, 10], default=3, Parameter('calc_ndif', types=int, limits=[1, 18], default=3,
fmt='d'), fmt='d'),
Parameter('calc_ispher', types=int, limits=[0, 1], default=1, Parameter('calc_ispher', types=int, limits=[0, 1], default=1,
fmt='d'), fmt='d'),
@ -640,7 +640,7 @@ class SpecParameters(BaseParameters):
fmt='d'), fmt='d'),
Parameter('calc_ira', types=int, limits=[0, 1], default=0, fmt='d'), Parameter('calc_ira', types=int, limits=[0, 1], default=0, fmt='d'),
Parameter('calc_ipw', types=int, limits=[0, 1], default=0, fmt='d'), Parameter('calc_ipw', types=int, limits=[0, 1], default=0, fmt='d'),
Parameter('calc_ncut', types=int, limits=[0, 10], default=2, Parameter('calc_ncut', types=int, limits=[0, 18], default=2,
fmt='d'), fmt='d'),
Parameter('calc_pctint', types=float, limits=[1e-4, 999.9999], Parameter('calc_pctint', types=float, limits=[1e-4, 999.9999],
default=0.01, fmt='.4f'), default=0.01, fmt='.4f'),
@ -1441,7 +1441,7 @@ class CalculationParameters(BaseParameters):
It is only meaningful for the series expansion algorithm. It is only meaningful for the series expansion algorithm.
Its value is limited to 8 but it is rarely necessary to go beyond Its value is limited to 8 but it is rarely necessary to go beyond
2 or 3."""), 2 or 3."""),
Parameter('scattering_order', types=int, limits=(1, 10), default=3, Parameter('scattering_order', types=int, limits=(1, 18), default=3,
doc=""" doc="""
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."""),
@ -1509,7 +1509,7 @@ class CalculationParameters(BaseParameters):
path is rejected and its contribution to the scattering path path is rejected and its contribution to the scattering path
operator won’t be computed. operator won’t be computed.
"""), """),
Parameter('scattering_order_cutoff', types=int, limits=(0, 10), Parameter('scattering_order_cutoff', types=int, limits=(0, 18),
default=2, doc=""" default=2, doc="""
Used in conjunction with the ‘*plane_wave_normal*’ filter. It states Used in conjunction with the ‘*plane_wave_normal*’ filter. It states
to activate the plane wave approximation (which is fast but to activate the plane wave approximation (which is fast but

2
src/msspec/spec/fortran/phd_se_noso_nosp_nosym/do_main.f
View File

@ -1459,7 +1459,7 @@ CST 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6)
95 FORMAT(////,31X,'AUGER LINE :',A6,//) 95 FORMAT(////,31X,'AUGER LINE :',A6,//)
97 FORMAT(///,19X,'(PLANE WAVES MULTIPLE SCATTERING - ORDER ',I1,')') 97 FORMAT(///,19X,'(PLANE WAVES MULTIPLE SCATTERING - ORDER ',I1,')')
& &
98 FORMAT(///,17X,'(SPHERICAL WAVES MULTIPLE SCATTERING - ORDER ',I1, 98 FORMAT(///,17X,'(SPHERICAL WAVES MULTIPLE SCATTERING - ORDER ',I2,
&')') &')')
100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE',' >> 100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE',' >>
&>>>>>>>>') &>>>>>>>>')

367
src/msspec/spec/fortran/phd_se_noso_nosp_nosym/findpaths6.f Normal file
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@ -0,0 +1,367 @@
C
C=======================================================================
C
SUBROUTINE FINDPATHS6(ND,ITYP,IATL,I_CP,R,XR,YR,ZR,RHOMI,THMI,
& PHIMI,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
C
C This routine generates all the paths and filters them according to the
C criteria given in the input data file (IFSPH,IFWD,IPW,ILENGTH).
C It corresponds to the spin-independent case from a non spin-orbit
C resolved initial core state LI
C
C Last modified : 16 May 2007
C
USE DIM_MOD
C
USE APPROX_MOD , ILE => ILENGTH, RLE => RLENGTH
USE COOR_MOD
USE DEBWAL_MOD
USE INIT_L_MOD
USE PATH_MOD
USE ROT_MOD
USE TESTPA_MOD
USE TESTPB_MOD
USE TRANS_MOD
USE TLDW_MOD
USE VARIA_MOD
C
DIMENSION XR(NDIF_M),YR(NDIF_M),ZR(NDIF_M)
DIMENSION JPOS(NDIF_M,3),R(NDIF_M)
C
C
C
COMPLEX PW1,PWI,FTHETA,RHOMI,RHOIJ,RHOJK
COMPLEX IC,COMPL1,PW(0:NDIF_M)
COMPLEX TAU(LINMAX,LINFMAX,NATCLU_M)
COMPLEX YLM1(0:NL_M,-NL_M:NL_M)
COMPLEX YLM2(0:NL_M,-NL_M:NL_M),CTL,CTL2
C
DATA XCOMP,PI4,SMALL /1.E-10,12.566371,0.0001/
C
IC=(0.,1.)
IEULER=1
C
IF(IFWD.EQ.1) COSFWDI=COS(RTHFWD(ITYP))
IF(IBWD(ITYP).EQ.1) COSBWDI=COS(RTHBWD(ITYP))
C
C I_CP = 0 : all open paths generated
C I_CP = 1 : only closed paths generated
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO JTYP=1,N_TYP
IF(IFWD.EQ.1) COSFWDJ=COS(RTHFWD(JTYP))
IF(IBWD(JTYP).EQ.1) COSBWDJ=COS(RTHBWD(JTYP))
ND=ND+1
C
C I_ABS = 0 : the atom before the scatterer is not the absorber
C I_ABS = 1 : the atom before the scatterer is the absorber
C I_ABS = 2 : the atom after the scatterer is the absorber (XAS only)
C
IF(ND.EQ.1) THEN
I_ABS=1
ELSE
I_ABS=0
ENDIF
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPJ=NATYP(JTYP)
ELSE
NBTYPJ=1
ENDIF
C
DO JNUM=1,NBTYPJ
JATL=NCORR(JNUM,JTYP)
IF(JATL.EQ.IATL) GOTO 12
XR(ND)=SYM_AT(1,JATL)-SYM_AT(1,IATL)
YR(ND)=SYM_AT(2,JATL)-SYM_AT(2,IATL)
ZR(ND)=SYM_AT(3,JATL)-SYM_AT(3,IATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
JPOS(ND,1)=JTYP
JPOS(ND,2)=JNUM
JPOS(ND,3)=JATL
NPATH(ND)=NPATH(ND)+1.
IF(ND.GT.1) THEN
COSTHMIJ=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))/(
&R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(ITYP).EQ.0) THEN
IF(COSTHMIJ.LT.COSFWDI) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(ITYP).EQ.1) THEN
IF((COSTHMIJ.GT.COSBWDI).AND.(COSTHMIJ.LT.-SMALL)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHMIJ.LT.COSFWDI).AND.(COSTHMIJ.GE.0.)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
ENDIF
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
RHOIJ=VK(JE)*R(ND)
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1.) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THIJ=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
CALL ARCSIN(COMPL1,CTROIS1,PHIIJ)
IF((ND.GT.1).AND.((ND-1).LT.NDIF)) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 40
ZSURFI=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(ITYP)=SIG2(R(ND-1),ITYP)
ENDIF
IF(ABS(ZSURFI).LE.SMALL) THEN
IF(ABS(COSTHMIJ-1.).GT.SMALL) THEN
CSKZ2I=(CTROIS1-COS(THMI))*(CTROIS1-COS(THMI))/(2.-2.*CO
&STHMIJ)
ELSE
CSKZ2I=1.
ENDIF
UII=UJ2(ITYP)*(1.+CSKZ2I*(RSJ-1.))
ELSE
UII=UJ2(ITYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UI2=VK2(JE)*UII
CALL DWSPH(ITYP,JE,XK2UI2,TLT,ISPEED)
ENDIF
40 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UII*(1.-COSTHMIJ))
ENDIF
ENDIF
IF(ND.EQ.1) THEN
RHO01=RHOIJ
TH01=THIJ
PHI01=PHIIJ
CALL DJMN2(TH01,RLM01,LF2,2)
GOTO 30
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHMIJ,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
LMJ=LMAX(ITYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THIJ,PHIIJ,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,JTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 42
CALL EULER(THIJ,PHIIJ,THMI,PHIMI,AMIJ,BMIJ,CMIJ,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,ITYP,JTYP,JE,I_ABS,ISPEED,ISPHER,AMIJ,
&BMIJ,CMIJ,RHOMI,RHOIJ)
30 CEX(ND)=CEXP(IC*RHOIJ)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(JATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOIJ,THIJ,PHIIJ,F
&REF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 42
I_ABS=0
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO KTYP=1,N_TYP
ND=ND+1
IF(ND.GT.NDIF) GOTO 20
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPK=NATYP(KTYP)
ELSE
NBTYPK=1
ENDIF
C
DO KNUM=1,NBTYPK
KATL=NCORR(KNUM,KTYP)
IF(KATL.EQ.JATL) GOTO 22
JPOS(ND,1)=KTYP
JPOS(ND,2)=KNUM
JPOS(ND,3)=KATL
XR(ND)=SYM_AT(1,KATL)-SYM_AT(1,JATL)
YR(ND)=SYM_AT(2,KATL)-SYM_AT(2,JATL)
ZR(ND)=SYM_AT(3,KATL)-SYM_AT(3,JATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF(IT(ND-1).EQ.1) GOTO 32
RHOJK=R(ND)*VK(JE)
NPATH(ND)=NPATH(ND)+1.
COSTHIJK=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))
&/(R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(JTYP).EQ.0) THEN
IF(COSTHIJK.LT.COSFWDJ) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(JTYP).EQ.1) THEN
IF((COSTHIJK.GT.COSBWDJ).AND. (COSTHIJK.LT.-SMALL)) TH
&EN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHIJK.LT.COSFWDJ).AND.(COSTHIJK.GE.0.))THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
IF(IT(ND-1).EQ.1) GOTO 32
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THJK=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
IF(ND-1.LT.NDIF) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 50
ZSURFJ=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(JTYP)=SIG2(R(ND-1),JTYP)
ENDIF
IF(ABS(ZSURFJ).LE.SMALL) THEN
IF(ABS(COSTHIJK-1.).GT.SMALL) THEN
CSKZ2J=(CTROIS1-COS(THIJ))*(CTROIS1-COS(THIJ))/(2.-2
&.*COSTHIJK)
ELSE
CSKZ2J=1.
ENDIF
UJJ=UJ2(JTYP)*(1.+CSKZ2J*(RSJ-1.))
ELSE
UJJ=UJ2(JTYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UJ2=VK2(JE)*UJJ
CALL DWSPH(JTYP,JE,XK2UJ2,TLT,ISPEED)
ENDIF
50 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UJJ*(1.-COSTHIJK))
ENDIF
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHIJK,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
LMJ=LMAX(JTYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THJK,PHIJK,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,KTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))
& IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 32
IF((ND.LT.NDIF).OR.(IPW.EQ.0)) THEN
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
ENDIF
CALL EULER(THJK,PHIJK,THIJ,PHIIJ,AIJK,BIJK,CIJK,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,JTYP,KTYP,JE,I_ABS,ISPEED,ISPHER,A
&IJK,BIJK,CIJK,RHOIJ,RHOJK)
CEX(ND)=CEXP(IC*RHOJK)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(KATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOJK,THJK,PHI
&JK,FREF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 32
CALL FINDPATHS7(ND,KTYP,KATL,I_CP,R,XR,YR,ZR,RHOJK,
1 THJK,PHIJK,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
32 DIJ=DIJ-R(ND)
22 IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDDO
20 CONTINUE
ND=ND-1
ENDDO
42 DIJ=DIJ-R(ND)
12 IF(ND.GT.1) THEN
IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDIF
ENDDO
ND=ND-1
ENDDO
C
RETURN
C
END

367
src/msspec/spec/fortran/phd_se_noso_nosp_nosym/findpaths7.f Normal file
View File

@ -0,0 +1,367 @@
C
C=======================================================================
C
SUBROUTINE FINDPATHS7(ND,ITYP,IATL,I_CP,R,XR,YR,ZR,RHOMI,THMI,
& PHIMI,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
C
C This routine generates all the paths and filters them according to the
C criteria given in the input data file (IFSPH,IFWD,IPW,ILENGTH).
C It corresponds to the spin-independent case from a non spin-orbit
C resolved initial core state LI
C
C Last modified : 16 May 2007
C
USE DIM_MOD
C
USE APPROX_MOD , ILE => ILENGTH, RLE => RLENGTH
USE COOR_MOD
USE DEBWAL_MOD
USE INIT_L_MOD
USE PATH_MOD
USE ROT_MOD
USE TESTPA_MOD
USE TESTPB_MOD
USE TRANS_MOD
USE TLDW_MOD
USE VARIA_MOD
C
DIMENSION XR(NDIF_M),YR(NDIF_M),ZR(NDIF_M)
DIMENSION JPOS(NDIF_M,3),R(NDIF_M)
C
C
C
COMPLEX PW1,PWI,FTHETA,RHOMI,RHOIJ,RHOJK
COMPLEX IC,COMPL1,PW(0:NDIF_M)
COMPLEX TAU(LINMAX,LINFMAX,NATCLU_M)
COMPLEX YLM1(0:NL_M,-NL_M:NL_M)
COMPLEX YLM2(0:NL_M,-NL_M:NL_M),CTL,CTL2
C
DATA XCOMP,PI4,SMALL /1.E-10,12.566371,0.0001/
C
IC=(0.,1.)
IEULER=1
C
IF(IFWD.EQ.1) COSFWDI=COS(RTHFWD(ITYP))
IF(IBWD(ITYP).EQ.1) COSBWDI=COS(RTHBWD(ITYP))
C
C I_CP = 0 : all open paths generated
C I_CP = 1 : only closed paths generated
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO JTYP=1,N_TYP
IF(IFWD.EQ.1) COSFWDJ=COS(RTHFWD(JTYP))
IF(IBWD(JTYP).EQ.1) COSBWDJ=COS(RTHBWD(JTYP))
ND=ND+1
C
C I_ABS = 0 : the atom before the scatterer is not the absorber
C I_ABS = 1 : the atom before the scatterer is the absorber
C I_ABS = 2 : the atom after the scatterer is the absorber (XAS only)
C
IF(ND.EQ.1) THEN
I_ABS=1
ELSE
I_ABS=0
ENDIF
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPJ=NATYP(JTYP)
ELSE
NBTYPJ=1
ENDIF
C
DO JNUM=1,NBTYPJ
JATL=NCORR(JNUM,JTYP)
IF(JATL.EQ.IATL) GOTO 12
XR(ND)=SYM_AT(1,JATL)-SYM_AT(1,IATL)
YR(ND)=SYM_AT(2,JATL)-SYM_AT(2,IATL)
ZR(ND)=SYM_AT(3,JATL)-SYM_AT(3,IATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
JPOS(ND,1)=JTYP
JPOS(ND,2)=JNUM
JPOS(ND,3)=JATL
NPATH(ND)=NPATH(ND)+1.
IF(ND.GT.1) THEN
COSTHMIJ=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))/(
&R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(ITYP).EQ.0) THEN
IF(COSTHMIJ.LT.COSFWDI) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(ITYP).EQ.1) THEN
IF((COSTHMIJ.GT.COSBWDI).AND.(COSTHMIJ.LT.-SMALL)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHMIJ.LT.COSFWDI).AND.(COSTHMIJ.GE.0.)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
ENDIF
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
RHOIJ=VK(JE)*R(ND)
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1.) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THIJ=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
CALL ARCSIN(COMPL1,CTROIS1,PHIIJ)
IF((ND.GT.1).AND.((ND-1).LT.NDIF)) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 40
ZSURFI=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(ITYP)=SIG2(R(ND-1),ITYP)
ENDIF
IF(ABS(ZSURFI).LE.SMALL) THEN
IF(ABS(COSTHMIJ-1.).GT.SMALL) THEN
CSKZ2I=(CTROIS1-COS(THMI))*(CTROIS1-COS(THMI))/(2.-2.*CO
&STHMIJ)
ELSE
CSKZ2I=1.
ENDIF
UII=UJ2(ITYP)*(1.+CSKZ2I*(RSJ-1.))
ELSE
UII=UJ2(ITYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UI2=VK2(JE)*UII
CALL DWSPH(ITYP,JE,XK2UI2,TLT,ISPEED)
ENDIF
40 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UII*(1.-COSTHMIJ))
ENDIF
ENDIF
IF(ND.EQ.1) THEN
RHO01=RHOIJ
TH01=THIJ
PHI01=PHIIJ
CALL DJMN2(TH01,RLM01,LF2,2)
GOTO 30
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHMIJ,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
LMJ=LMAX(ITYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THIJ,PHIIJ,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,JTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 42
CALL EULER(THIJ,PHIIJ,THMI,PHIMI,AMIJ,BMIJ,CMIJ,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,ITYP,JTYP,JE,I_ABS,ISPEED,ISPHER,AMIJ,
&BMIJ,CMIJ,RHOMI,RHOIJ)
30 CEX(ND)=CEXP(IC*RHOIJ)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(JATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOIJ,THIJ,PHIIJ,F
&REF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 42
I_ABS=0
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO KTYP=1,N_TYP
ND=ND+1
IF(ND.GT.NDIF) GOTO 20
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPK=NATYP(KTYP)
ELSE
NBTYPK=1
ENDIF
C
DO KNUM=1,NBTYPK
KATL=NCORR(KNUM,KTYP)
IF(KATL.EQ.JATL) GOTO 22
JPOS(ND,1)=KTYP
JPOS(ND,2)=KNUM
JPOS(ND,3)=KATL
XR(ND)=SYM_AT(1,KATL)-SYM_AT(1,JATL)
YR(ND)=SYM_AT(2,KATL)-SYM_AT(2,JATL)
ZR(ND)=SYM_AT(3,KATL)-SYM_AT(3,JATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF(IT(ND-1).EQ.1) GOTO 32
RHOJK=R(ND)*VK(JE)
NPATH(ND)=NPATH(ND)+1.
COSTHIJK=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))
&/(R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(JTYP).EQ.0) THEN
IF(COSTHIJK.LT.COSFWDJ) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(JTYP).EQ.1) THEN
IF((COSTHIJK.GT.COSBWDJ).AND. (COSTHIJK.LT.-SMALL)) TH
&EN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHIJK.LT.COSFWDJ).AND.(COSTHIJK.GE.0.))THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
IF(IT(ND-1).EQ.1) GOTO 32
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THJK=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
IF(ND-1.LT.NDIF) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 50
ZSURFJ=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(JTYP)=SIG2(R(ND-1),JTYP)
ENDIF
IF(ABS(ZSURFJ).LE.SMALL) THEN
IF(ABS(COSTHIJK-1.).GT.SMALL) THEN
CSKZ2J=(CTROIS1-COS(THIJ))*(CTROIS1-COS(THIJ))/(2.-2
&.*COSTHIJK)
ELSE
CSKZ2J=1.
ENDIF
UJJ=UJ2(JTYP)*(1.+CSKZ2J*(RSJ-1.))
ELSE
UJJ=UJ2(JTYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UJ2=VK2(JE)*UJJ
CALL DWSPH(JTYP,JE,XK2UJ2,TLT,ISPEED)
ENDIF
50 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UJJ*(1.-COSTHIJK))
ENDIF
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHIJK,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
LMJ=LMAX(JTYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THJK,PHIJK,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,KTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))
& IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 32
IF((ND.LT.NDIF).OR.(IPW.EQ.0)) THEN
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
ENDIF
CALL EULER(THJK,PHIJK,THIJ,PHIIJ,AIJK,BIJK,CIJK,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,JTYP,KTYP,JE,I_ABS,ISPEED,ISPHER,A
&IJK,BIJK,CIJK,RHOIJ,RHOJK)
CEX(ND)=CEXP(IC*RHOJK)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(KATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOJK,THJK,PHI
&JK,FREF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 32
CALL FINDPATHS8(ND,KTYP,KATL,I_CP,R,XR,YR,ZR,RHOJK,
1 THJK,PHIJK,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
32 DIJ=DIJ-R(ND)
22 IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDDO
20 CONTINUE
ND=ND-1
ENDDO
42 DIJ=DIJ-R(ND)
12 IF(ND.GT.1) THEN
IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDIF
ENDDO
ND=ND-1
ENDDO
C
RETURN
C
END

367
src/msspec/spec/fortran/phd_se_noso_nosp_nosym/findpaths8.f Normal file
View File

@ -0,0 +1,367 @@
C
C=======================================================================
C
SUBROUTINE FINDPATHS8(ND,ITYP,IATL,I_CP,R,XR,YR,ZR,RHOMI,THMI,
& PHIMI,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
C
C This routine generates all the paths and filters them according to the
C criteria given in the input data file (IFSPH,IFWD,IPW,ILENGTH).
C It corresponds to the spin-independent case from a non spin-orbit
C resolved initial core state LI
C
C Last modified : 16 May 2007
C
USE DIM_MOD
C
USE APPROX_MOD , ILE => ILENGTH, RLE => RLENGTH
USE COOR_MOD
USE DEBWAL_MOD
USE INIT_L_MOD
USE PATH_MOD
USE ROT_MOD
USE TESTPA_MOD
USE TESTPB_MOD
USE TRANS_MOD
USE TLDW_MOD
USE VARIA_MOD
C
DIMENSION XR(NDIF_M),YR(NDIF_M),ZR(NDIF_M)
DIMENSION JPOS(NDIF_M,3),R(NDIF_M)
C
C
C
COMPLEX PW1,PWI,FTHETA,RHOMI,RHOIJ,RHOJK
COMPLEX IC,COMPL1,PW(0:NDIF_M)
COMPLEX TAU(LINMAX,LINFMAX,NATCLU_M)
COMPLEX YLM1(0:NL_M,-NL_M:NL_M)
COMPLEX YLM2(0:NL_M,-NL_M:NL_M),CTL,CTL2
C
DATA XCOMP,PI4,SMALL /1.E-10,12.566371,0.0001/
C
IC=(0.,1.)
IEULER=1
C
IF(IFWD.EQ.1) COSFWDI=COS(RTHFWD(ITYP))
IF(IBWD(ITYP).EQ.1) COSBWDI=COS(RTHBWD(ITYP))
C
C I_CP = 0 : all open paths generated
C I_CP = 1 : only closed paths generated
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO JTYP=1,N_TYP
IF(IFWD.EQ.1) COSFWDJ=COS(RTHFWD(JTYP))
IF(IBWD(JTYP).EQ.1) COSBWDJ=COS(RTHBWD(JTYP))
ND=ND+1
C
C I_ABS = 0 : the atom before the scatterer is not the absorber
C I_ABS = 1 : the atom before the scatterer is the absorber
C I_ABS = 2 : the atom after the scatterer is the absorber (XAS only)
C
IF(ND.EQ.1) THEN
I_ABS=1
ELSE
I_ABS=0
ENDIF
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPJ=NATYP(JTYP)
ELSE
NBTYPJ=1
ENDIF
C
DO JNUM=1,NBTYPJ
JATL=NCORR(JNUM,JTYP)
IF(JATL.EQ.IATL) GOTO 12
XR(ND)=SYM_AT(1,JATL)-SYM_AT(1,IATL)
YR(ND)=SYM_AT(2,JATL)-SYM_AT(2,IATL)
ZR(ND)=SYM_AT(3,JATL)-SYM_AT(3,IATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
JPOS(ND,1)=JTYP
JPOS(ND,2)=JNUM
JPOS(ND,3)=JATL
NPATH(ND)=NPATH(ND)+1.
IF(ND.GT.1) THEN
COSTHMIJ=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))/(
&R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(ITYP).EQ.0) THEN
IF(COSTHMIJ.LT.COSFWDI) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(ITYP).EQ.1) THEN
IF((COSTHMIJ.GT.COSBWDI).AND.(COSTHMIJ.LT.-SMALL)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHMIJ.LT.COSFWDI).AND.(COSTHMIJ.GE.0.)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
ENDIF
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
RHOIJ=VK(JE)*R(ND)
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1.) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THIJ=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
CALL ARCSIN(COMPL1,CTROIS1,PHIIJ)
IF((ND.GT.1).AND.((ND-1).LT.NDIF)) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 40
ZSURFI=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(ITYP)=SIG2(R(ND-1),ITYP)
ENDIF
IF(ABS(ZSURFI).LE.SMALL) THEN
IF(ABS(COSTHMIJ-1.).GT.SMALL) THEN
CSKZ2I=(CTROIS1-COS(THMI))*(CTROIS1-COS(THMI))/(2.-2.*CO
&STHMIJ)
ELSE
CSKZ2I=1.
ENDIF
UII=UJ2(ITYP)*(1.+CSKZ2I*(RSJ-1.))
ELSE
UII=UJ2(ITYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UI2=VK2(JE)*UII
CALL DWSPH(ITYP,JE,XK2UI2,TLT,ISPEED)
ENDIF
40 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UII*(1.-COSTHMIJ))
ENDIF
ENDIF
IF(ND.EQ.1) THEN
RHO01=RHOIJ
TH01=THIJ
PHI01=PHIIJ
CALL DJMN2(TH01,RLM01,LF2,2)
GOTO 30
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHMIJ,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
LMJ=LMAX(ITYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THIJ,PHIIJ,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,JTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 42
CALL EULER(THIJ,PHIIJ,THMI,PHIMI,AMIJ,BMIJ,CMIJ,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,ITYP,JTYP,JE,I_ABS,ISPEED,ISPHER,AMIJ,
&BMIJ,CMIJ,RHOMI,RHOIJ)
30 CEX(ND)=CEXP(IC*RHOIJ)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(JATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOIJ,THIJ,PHIIJ,F
&REF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 42
I_ABS=0
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO KTYP=1,N_TYP
ND=ND+1
IF(ND.GT.NDIF) GOTO 20
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPK=NATYP(KTYP)
ELSE
NBTYPK=1
ENDIF
C
DO KNUM=1,NBTYPK
KATL=NCORR(KNUM,KTYP)
IF(KATL.EQ.JATL) GOTO 22
JPOS(ND,1)=KTYP
JPOS(ND,2)=KNUM
JPOS(ND,3)=KATL
XR(ND)=SYM_AT(1,KATL)-SYM_AT(1,JATL)
YR(ND)=SYM_AT(2,KATL)-SYM_AT(2,JATL)
ZR(ND)=SYM_AT(3,KATL)-SYM_AT(3,JATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF(IT(ND-1).EQ.1) GOTO 32
RHOJK=R(ND)*VK(JE)
NPATH(ND)=NPATH(ND)+1.
COSTHIJK=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))
&/(R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(JTYP).EQ.0) THEN
IF(COSTHIJK.LT.COSFWDJ) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(JTYP).EQ.1) THEN
IF((COSTHIJK.GT.COSBWDJ).AND. (COSTHIJK.LT.-SMALL)) TH
&EN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHIJK.LT.COSFWDJ).AND.(COSTHIJK.GE.0.))THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
IF(IT(ND-1).EQ.1) GOTO 32
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THJK=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
IF(ND-1.LT.NDIF) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 50
ZSURFJ=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(JTYP)=SIG2(R(ND-1),JTYP)
ENDIF
IF(ABS(ZSURFJ).LE.SMALL) THEN
IF(ABS(COSTHIJK-1.).GT.SMALL) THEN
CSKZ2J=(CTROIS1-COS(THIJ))*(CTROIS1-COS(THIJ))/(2.-2
&.*COSTHIJK)
ELSE
CSKZ2J=1.
ENDIF
UJJ=UJ2(JTYP)*(1.+CSKZ2J*(RSJ-1.))
ELSE
UJJ=UJ2(JTYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UJ2=VK2(JE)*UJJ
CALL DWSPH(JTYP,JE,XK2UJ2,TLT,ISPEED)
ENDIF
50 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UJJ*(1.-COSTHIJK))
ENDIF
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHIJK,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
LMJ=LMAX(JTYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THJK,PHIJK,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,KTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))
& IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 32
IF((ND.LT.NDIF).OR.(IPW.EQ.0)) THEN
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
ENDIF
CALL EULER(THJK,PHIJK,THIJ,PHIIJ,AIJK,BIJK,CIJK,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,JTYP,KTYP,JE,I_ABS,ISPEED,ISPHER,A
&IJK,BIJK,CIJK,RHOIJ,RHOJK)
CEX(ND)=CEXP(IC*RHOJK)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(KATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOJK,THJK,PHI
&JK,FREF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 32
CALL FINDPATHS9(ND,KTYP,KATL,I_CP,R,XR,YR,ZR,RHOJK,
1 THJK,PHIJK,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
32 DIJ=DIJ-R(ND)
22 IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDDO
20 CONTINUE
ND=ND-1
ENDDO
42 DIJ=DIJ-R(ND)
12 IF(ND.GT.1) THEN
IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDIF
ENDDO
ND=ND-1
ENDDO
C
RETURN
C
END

367
src/msspec/spec/fortran/phd_se_noso_nosp_nosym/findpaths9.f Normal file
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@ -0,0 +1,367 @@
C
C=======================================================================
C
SUBROUTINE FINDPATHS9(ND,ITYP,IATL,I_CP,R,XR,YR,ZR,RHOMI,THMI,
& PHIMI,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
C
C This routine generates all the paths and filters them according to the
C criteria given in the input data file (IFSPH,IFWD,IPW,ILENGTH).
C It corresponds to the spin-independent case from a non spin-orbit
C resolved initial core state LI
C
C Last modified : 16 May 2007
C
USE DIM_MOD
C
USE APPROX_MOD , ILE => ILENGTH, RLE => RLENGTH
USE COOR_MOD
USE DEBWAL_MOD
USE INIT_L_MOD
USE PATH_MOD
USE ROT_MOD
USE TESTPA_MOD
USE TESTPB_MOD
USE TRANS_MOD
USE TLDW_MOD
USE VARIA_MOD
C
DIMENSION XR(NDIF_M),YR(NDIF_M),ZR(NDIF_M)
DIMENSION JPOS(NDIF_M,3),R(NDIF_M)
C
C
C
COMPLEX PW1,PWI,FTHETA,RHOMI,RHOIJ,RHOJK
COMPLEX IC,COMPL1,PW(0:NDIF_M)
COMPLEX TAU(LINMAX,LINFMAX,NATCLU_M)
COMPLEX YLM1(0:NL_M,-NL_M:NL_M)
COMPLEX YLM2(0:NL_M,-NL_M:NL_M),CTL,CTL2
C
DATA XCOMP,PI4,SMALL /1.E-10,12.566371,0.0001/
C
IC=(0.,1.)
IEULER=1
C
IF(IFWD.EQ.1) COSFWDI=COS(RTHFWD(ITYP))
IF(IBWD(ITYP).EQ.1) COSBWDI=COS(RTHBWD(ITYP))
C
C I_CP = 0 : all open paths generated
C I_CP = 1 : only closed paths generated
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO JTYP=1,N_TYP
IF(IFWD.EQ.1) COSFWDJ=COS(RTHFWD(JTYP))
IF(IBWD(JTYP).EQ.1) COSBWDJ=COS(RTHBWD(JTYP))
ND=ND+1
C
C I_ABS = 0 : the atom before the scatterer is not the absorber
C I_ABS = 1 : the atom before the scatterer is the absorber
C I_ABS = 2 : the atom after the scatterer is the absorber (XAS only)
C
IF(ND.EQ.1) THEN
I_ABS=1
ELSE
I_ABS=0
ENDIF
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPJ=NATYP(JTYP)
ELSE
NBTYPJ=1
ENDIF
C
DO JNUM=1,NBTYPJ
JATL=NCORR(JNUM,JTYP)
IF(JATL.EQ.IATL) GOTO 12
XR(ND)=SYM_AT(1,JATL)-SYM_AT(1,IATL)
YR(ND)=SYM_AT(2,JATL)-SYM_AT(2,IATL)
ZR(ND)=SYM_AT(3,JATL)-SYM_AT(3,IATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
JPOS(ND,1)=JTYP
JPOS(ND,2)=JNUM
JPOS(ND,3)=JATL
NPATH(ND)=NPATH(ND)+1.
IF(ND.GT.1) THEN
COSTHMIJ=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))/(
&R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(ITYP).EQ.0) THEN
IF(COSTHMIJ.LT.COSFWDI) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(ITYP).EQ.1) THEN
IF((COSTHMIJ.GT.COSBWDI).AND.(COSTHMIJ.LT.-SMALL)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHMIJ.LT.COSFWDI).AND.(COSTHMIJ.GE.0.)) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
ENDIF
IF((IT(ND-1).EQ.1).AND.(ND.GT.1)) GOTO 42
RHOIJ=VK(JE)*R(ND)
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1.) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THIJ=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
CALL ARCSIN(COMPL1,CTROIS1,PHIIJ)
IF((ND.GT.1).AND.((ND-1).LT.NDIF)) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 40
ZSURFI=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(ITYP)=SIG2(R(ND-1),ITYP)
ENDIF
IF(ABS(ZSURFI).LE.SMALL) THEN
IF(ABS(COSTHMIJ-1.).GT.SMALL) THEN
CSKZ2I=(CTROIS1-COS(THMI))*(CTROIS1-COS(THMI))/(2.-2.*CO
&STHMIJ)
ELSE
CSKZ2I=1.
ENDIF
UII=UJ2(ITYP)*(1.+CSKZ2I*(RSJ-1.))
ELSE
UII=UJ2(ITYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UI2=VK2(JE)*UII
CALL DWSPH(ITYP,JE,XK2UI2,TLT,ISPEED)
ENDIF
40 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UII*(1.-COSTHMIJ))
ENDIF
ENDIF
IF(ND.EQ.1) THEN
RHO01=RHOIJ
TH01=THIJ
PHI01=PHIIJ
CALL DJMN2(TH01,RLM01,LF2,2)
GOTO 30
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHMIJ,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
LMJ=LMAX(ITYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THIJ,PHIIJ,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,JTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 42
CALL EULER(THIJ,PHIIJ,THMI,PHIMI,AMIJ,BMIJ,CMIJ,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,ITYP,JTYP,JE,I_ABS,ISPEED,ISPHER,AMIJ,
&BMIJ,CMIJ,RHOMI,RHOIJ)
30 CEX(ND)=CEXP(IC*RHOIJ)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(JATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOIJ,THIJ,PHIIJ,F
&REF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 42
I_ABS=0
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF-1)) THEN
N_TYP=N_PROT
ELSE
N_TYP=1
ENDIF
C
DO KTYP=1,N_TYP
ND=ND+1
IF(ND.GT.NDIF) GOTO 20
C
IF((I_CP.EQ.0).OR.(ND.NE.NDIF)) THEN
NBTYPK=NATYP(KTYP)
ELSE
NBTYPK=1
ENDIF
C
DO KNUM=1,NBTYPK
KATL=NCORR(KNUM,KTYP)
IF(KATL.EQ.JATL) GOTO 22
JPOS(ND,1)=KTYP
JPOS(ND,2)=KNUM
JPOS(ND,3)=KATL
XR(ND)=SYM_AT(1,KATL)-SYM_AT(1,JATL)
YR(ND)=SYM_AT(2,KATL)-SYM_AT(2,JATL)
ZR(ND)=SYM_AT(3,KATL)-SYM_AT(3,JATL)
R(ND)=SQRT(XR(ND)*XR(ND)+YR(ND)*YR(ND)+ZR(ND)*ZR(ND))
DIJ=DIJ+R(ND)
IF((ILE.EQ.1).AND.(DIJ.GT.RLE)) IT(ND-1)=1
IF(IT(ND-1).EQ.1) GOTO 32
RHOJK=R(ND)*VK(JE)
NPATH(ND)=NPATH(ND)+1.
COSTHIJK=(XR(ND)*XR(ND-1)+YR(ND)*YR(ND-1)+ZR(ND)*ZR(ND-1))
&/(R(ND)*R(ND-1))
IF(IFWD.EQ.1) THEN
IF(IBWD(JTYP).EQ.0) THEN
IF(COSTHIJK.LT.COSFWDJ) THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ELSEIF(IBWD(JTYP).EQ.1) THEN
IF((COSTHIJK.GT.COSBWDJ).AND. (COSTHIJK.LT.-SMALL)) TH
&EN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
IF((COSTHIJK.LT.COSFWDJ).AND.(COSTHIJK.GE.0.))THEN
NTHOF=NTHOF+1
IN(ND-1)=1
IF(NTHOF.GT.NTHOUT) THEN
IT(ND-1)=1
ENDIF
ENDIF
ENDIF
ENDIF
IF(IT(ND-1).EQ.1) GOTO 32
CTROIS1=ZR(ND)/R(ND)
IF(CTROIS1.GT.1) THEN
CTROIS1=1.
ELSEIF(CTROIS1.LT.-1.) THEN
CTROIS1=-1.
ENDIF
THJK=ACOS(CTROIS1)
COMPL1= XR(ND)+IC*YR(ND)
IF(ND-1.LT.NDIF) THEN
IF((IDWSPH.EQ.1).AND.(ISPEED.EQ.1)) GOTO 50
ZSURFJ=ZSURF-ZR(ND-1)
IF(IDCM.EQ.1) THEN
UJ2(JTYP)=SIG2(R(ND-1),JTYP)
ENDIF
IF(ABS(ZSURFJ).LE.SMALL) THEN
IF(ABS(COSTHIJK-1.).GT.SMALL) THEN
CSKZ2J=(CTROIS1-COS(THIJ))*(CTROIS1-COS(THIJ))/(2.-2
&.*COSTHIJK)
ELSE
CSKZ2J=1.
ENDIF
UJJ=UJ2(JTYP)*(1.+CSKZ2J*(RSJ-1.))
ELSE
UJJ=UJ2(JTYP)
ENDIF
IF((ISPEED.EQ.0).AND.(IDWSPH.EQ.1)) THEN
XK2UJ2=VK2(JE)*UJJ
CALL DWSPH(JTYP,JE,XK2UJ2,TLT,ISPEED)
ENDIF
50 IF(IDWSPH.EQ.1) THEN
DW(ND-1)=1.
ELSE
DW(ND-1)=EXP(-VK2(JE)*UJJ*(1.-COSTHIJK))
ENDIF
ENDIF
IF(IPW.EQ.1) THEN
CALL FACDIF(COSTHIJK,JPOS(ND-1,1),JE,FTHETA)
PWI=FTHETA*DW(ND-1)/R(ND)
PW(ND)=PW(ND-1)*PWI
CTL2=PI4*PW(ND)*CEX(1)/VK(JE)
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
LMJ=LMAX(JTYP,JE)
IF(ND.GT.NCUT) THEN
IT(ND)=1
ELSE
IT(ND)=0
ENDIF
CALL HARSPH2(NL_M,TH01,PHI01,YLM1,LF2)
CALL HARSPH2(NL_M,THJK,PHIJK,YLM2,LMJ)
XMAXT=0.
DO LJ=0,LMJ
CTL=CTL2*TL(LJ,1,KTYP,JE)*YLM2(LJ,0)
DO LF=LF1,LF2,ISTEP_LF
PW1=CTL*YLM1(LF,0)*TL(LF,1,1,JE)
XMAXT=AMAX1(XMAXT,CABS(PW1))
ENDDO
ENDDO
IF((PCTINT*FREF-XMAXT.LT.-XCOMP).AND.(ND.GT.NCUT))
& IT(ND)=0
ENDIF
IF((IT(ND-1).EQ.1).OR.(IT(ND).EQ.1)) GOTO 32
IF((ND.LT.NDIF).OR.(IPW.EQ.0)) THEN
CALL ARCSIN(COMPL1,CTROIS1,PHIJK)
ENDIF
CALL EULER(THJK,PHIJK,THIJ,PHIIJ,AIJK,BIJK,CIJK,IEULER)
IF((I_CP.EQ.1).AND.(ND.EQ.NDIF)) I_ABS=2
CALL MATDIF(NO,ND-1,LF2,JTYP,KTYP,JE,I_ABS,ISPEED,ISPHER,A
&IJK,BIJK,CIJK,RHOIJ,RHOJK)
CEX(ND)=CEXP(IC*RHOJK)/R(ND)
CEXDW(ND)=CEX(ND)*DW(ND-1)
IF((IJ.EQ.1).OR.(ND.EQ.NCUT)) THEN
IF((I_CP.EQ.0).OR.(KATL.EQ.1)) THEN
CALL PATHOP(JPOS,ND,JE,I_CP,RHO01,PHI01,RHOJK,THJK,PHI
&JK,FREF,IJ,DIJ,TAU)
NPATH2(ND)=NPATH2(ND)+1.
ENDIF
ENDIF
IF(ND.EQ.NDIF) GOTO 32
c CALL FINDPATHS(ND,KTYP,KATL,I_CP,R,XR,YR,ZR,RHOJK,
c 1 THJK,PHIJK,ZSURF,JPOS,PW,JE,FREF,DIJ,TAU)
32 DIJ=DIJ-R(ND)
22 IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDDO
20 CONTINUE
ND=ND-1
ENDDO
42 DIJ=DIJ-R(ND)
12 IF(ND.GT.1) THEN
IF(IN(ND-1).EQ.1) NTHOF=NTHOF-1
IT(ND-1)=0
IN(ND-1)=0
ENDIF
ENDDO
ND=ND-1
ENDDO
C
RETURN
C
END