From d09ba1b59048730e5698499e0ec7b2525204c042 Mon Sep 17 00:00:00 2001 From: Sylvain Tricot Date: Wed, 9 Feb 2022 14:35:26 +0100 Subject: [PATCH] Added main_phd_ns_ce.f This file was updated to be compatible with Python bindings. The begining of the file is identical to the series expansion version, so it was copied from there. --- .../phd_ce_noso_nosp_nosym/main_phd_ns_ce.f | 1697 +++++++++++++++++ 1 file changed, 1697 insertions(+) create mode 100644 src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/main_phd_ns_ce.f diff --git a/src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/main_phd_ns_ce.f b/src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/main_phd_ns_ce.f new file mode 100644 index 0000000..ca0b771 --- /dev/null +++ b/src/msspec/spec/fortran/phd_ce_noso_nosp_nosym/main_phd_ns_ce.f @@ -0,0 +1,1697 @@ +C +C +C ************************************************************ +C * ******************************************************** * +C * * * * +C * * MULTIPLE-SCATTERING SPIN-INDEPENDENT * * +C * * PHOTOELECTRON DIFFRACTION CODE * * +C * * BASED ON CORRELATION EXPANSION * * +C * * * * +C * ******************************************************** * +C ************************************************************ +C +C +C +C +C Written by D. Sebilleau, Groupe Theorie, +C Departement Materiaux-Nanosciences, +C Institut de Physique de Rennes, +C UMR CNRS-Universite 6251, +C Universite de Rennes-1, +C 35042 Rennes-Cedex, +C France +C +C Contributions : M. Gavaza, H.-F. Zhao, K. Hatada +C +C----------------------------------------------------------------------- +C +C As a general rule in this code, although there might be a few +C exceptions (...), a variable whose name starts with a 'I' is a +C switch, with a 'J' is a loop index and with a 'N' is a number. +C +C The main subroutines are : +C +C * PHDDIF : computes the photoelectron diffraction +C formula +C +C * LEDDIF : computes the low-energy electron +C diffraction formula +C +C * XASDIF : computes the EXAFS or XANES formula +C depending on the energy +C +C * AEDDIF : computes the Auger electron diffraction +C formula +C +C +C A subroutine called NAME_A is the Auger equivalent of subroutine +C NAME. The essentail difference between NAME and NAME_A is that +C they do not contain the same arrays. +C +C Always remember, when changing the input data file, to keep the +C format. The rule here is that the last digit of any integer or +C character data must correspond to the tab (+) while for real data, +C the tab precedes the point. +C +C Do not forget, before submitting a calculation, to check the +C consistency of the input data with the corresponding maximal +C values in the include file. +C +C----------------------------------------------------------------------- +C +C Please report any bug or problem to me at : +C +C didier.sebilleau@univ-rennes1.fr +C +C +C +C Last modified : 10 Jan 2016 +C +C======================================================================= +C + SUBROUTINE MAIN_PHD_NS_CE() +C +C This routine reads the various input files and calls the subroutine +C performing the requested calculation +C + USE DIM_MOD + USE ADSORB_MOD + USE APPROX_MOD + USE ATOMS_MOD + USE AUGER_MOD + USE BASES_MOD + USE CLUSLIM_MOD + USE COOR_MOD + USE DEBWAL_MOD + USE INDAT_MOD + USE INIT_A_MOD + USE INIT_L_MOD + USE INIT_J_MOD + USE INIT_M_MOD + USE INFILES_MOD + USE INUNITS_MOD + USE LIMAMA_MOD + USE LPMOY_MOD + USE MASSAT_MOD + USE MILLER_MOD + USE OUTUNITS_MOD + USE PARCAL_MOD + USE PARCAL_A_MOD + USE RELADS_MOD + USE RELAX_MOD + USE RESEAU_MOD + USE SPIN_MOD + USE TESTS_MOD + USE TRANS_MOD + USE TL_AED_MOD + USE TYPCAL_MOD + USE TYPCAL_A_MOD + USE TYPEM_MOD + USE TYPEXP_MOD + USE VALIN_MOD + USE XMRHO_MOD +C + DIMENSION VEC(3,3),VB1(3),VB2(3),VB3(3),VBS(3) + DIMENSION ROT(3,3),EMET(3) + DIMENSION VAL2(NATCLU_M) + DIMENSION IRE(NATCLU_M,2) + DIMENSION REL(NATCLU_M),RHOT(NATM) + DIMENSION ATOME(3,NATCLU_M),COORD(3,NATCLU_M) + DIMENSION NTYP(NATCLU_M),NATYP_OLD(NATM) + DIMENSION LMAX_TMP(NATM,NE_M),DIST12(NATCLU_M,NATCLU_M) + DIMENSION IBWD_TMP(NATP_M),RTHFWD_TMP(NATP_M),RTHBWD_TMP(NATP_M) + DIMENSION UJ2_TMP(NATM),RHOT_TMP(NATM),XMT_TMP(NATM) +C + COMPLEX TLSTAR + COMPLEX RHOR(NE_M,NATM,0:18,5,NSPIN2_M) + COMPLEX TLSTAR_A + COMPLEX RHOR_A(0:NT_M,NATM,0:40,2,NSPIN2_M),RAD_D,RAD_E + COMPLEX RHOR1STAR,RHOR2STAR,RHOR3STAR,RHOR4STAR,RHOR5STAR +C + INTEGER INV(2) +C + CHARACTER RIEN + CHARACTER*1 B + CHARACTER*2 R +C +C +C +C +C +C + CHARACTER*30 TUNIT,DUMMY +C + DATA PI,BOHR,SMALL/3.141593,0.529177,0.001/ + DATA INV /0,0/ +C + LE_MAX=0 +C +C! READ(*,776) NFICHLEC +C! READ(*,776) ICOM +C! DO JF=1,NFICHLEC +C! READ(*,777) INDATA(JF) +C! ENDDO +C +C.......... Loop on the data files .......... +C + NFICHLEC=1 + ICOM = 5 + DO JFICH=1,NFICHLEC +C! OPEN(UNIT=ICOM, FILE=INDATA(JFICH), STATUS='OLD') + OPEN(UNIT=ICOM, FILE='../input/spec.dat', STATUS='OLD') + CALL READ_DATA(ICOM,NFICHLEC,JFICH,ITRTL,*2,*1,*55,*74,*99,*504,*5 + &20,*540,*550,*570,*580,*590,*630) +C +C.......... Atomic case index .......... +C + I_AT=0 + IF((SPECTRO.EQ.'PHD').AND.(I_TEST.EQ.2)) I_AT=1 + IF((SPECTRO.EQ.'LED').AND.(I_TEST.EQ.2)) I_AT=1 + IF((SPECTRO.EQ.'AED').AND.(I_TEST_A.EQ.2)) I_AT=1 + IF((SPECTRO.EQ.'XAS').AND.(I_TEST.EQ.2)) I_AT=1 + IF(SPECTRO.EQ.'APC') THEN + IF((I_TEST.EQ.2).AND.(I_TEST_A.EQ.2)) I_AT=1 + ENDIF +C + IF(IBAS.EQ.1) THEN + IF(ITEST.EQ.0) THEN + NEQ=(2*NIV+1)**3 + ELSE + NEQ=(2*NIV+3)**3 + ENDIF + IF(NEQ*NATP_M.GT.NATCLU_M) GOTO 518 + ENDIF +C + IF(SPECTRO.EQ.'APC') THEN + N_EL=2 + ELSE + N_EL=1 + ENDIF + IF((INTERACT.EQ.'COULOMB').OR.(INTERACT.EQ.'DIPCOUL')) THEN + IF(I_MULT.EQ.0) THEN + LE_MIN=ABS(LI_C-ABS(LI_I-LI_A)) + LE_MAX=LI_C+LI_A+LI_I + ELSE + LE_MIN=ABS(LI_C-L_MUL) + LE_MAX=LI_C+L_MUL + ENDIF + ENDIF +C +C.......... Test of the dimensions against the input values .......... +C + IF(NO.GT.NO_ST_M) GOTO 600 + IF(LE_MAX.GT.LI_M) GOTO 620 +C + OPEN(UNIT=IUI2, FILE=INFILE2, STATUS='OLD') + OPEN(UNIT=IUI3, FILE=INFILE3, STATUS='OLD') + IF(INTERACT.EQ.'DIPCOUL') THEN + OPEN(UNIT=IUI7, FILE=INFILE7, STATUS='OLD') + OPEN(UNIT=IUI8, FILE=INFILE8, STATUS='OLD') + ENDIF +C +C.......... Reading of the TL and radial matrix elements files .......... +C.......... (dipolar excitation or no excitation case) .......... +C + IF(INTERACT.NE.'COULOMB') THEN + IF(SPECTRO.EQ.'APC') WRITE(IUO1,418) + READ(IUI2,3) NAT1,NE1,ITL,IPOTC,LMAX_MODE + IF(ISPIN.EQ.0) THEN + IF(NAT1.EQ.1) THEN + WRITE(IUO1,561) + ELSE + WRITE(IUO1,560) NAT1 + ENDIF + ENDIF + IF((ITL.EQ.1).AND.(ISPIN.EQ.1)) THEN + READ(IUI2,530) E_MIN,E_MAX,DE + ENDIF + IF((ISPIN.EQ.0).AND.(ITL.EQ.0)) THEN + NLG=INT(NAT1-0.0001)/4 +1 + DO NN=1,NLG + NRL=4*NN + JD=4*(NN-1)+1 + IF(NN.EQ.NLG) NRL=NAT1 + READ(IUI2,555) (LMAX(JAT,1),JAT=JD,NRL) + WRITE(IUO1,556) (LMAX(JAT,1),JAT=JD,NRL) + ENDDO +C +C Temporary storage of LMAX. Waiting for a version of PHAGEN +C with LMAX dependent on the energy +C + DO JE=1,NE + DO JAT=1,NAT1 + LMAX(JAT,JE)=LMAX(JAT,1) + ENDDO + ENDDO +C + NL1=1 + DO JAT=1,NAT1 + NL1=MAX0(NL1,LMAX(JAT,1)+1) + ENDDO + IF(NL1.GT.NL_M) GOTO 184 + ENDIF + IF(ITL.EQ.0) READ(IUI3,101) NATR,NER + IF(ISPIN.EQ.1) THEN + READ(IUI3,106) L_IN,NATR,NER + IF(LI.NE.L_IN) GOTO 606 + ENDIF + NAT2=NAT+NATA + IF((NAT1.NE.NAT2).OR.(NE1.NE.NE)) GOTO 180 + IF((ITL.EQ.0).AND.((NATR.NE.NAT2).OR.(NER.NE.NE))) GOTO 182 +C +C.......... DL generated by MUFPOT and RHOR given .......... +C.......... by S. M. Goldberg, C. S. Fadley .......... +C.......... and S. Kono, J. Electron Spectr. .......... +C.......... Relat. Phenom. 21, 285 (1981) .......... +C + IF(ITL.EQ.0) THEN + DO JAT=1,NAT2 + IF((INITL.NE.0).AND.(IFTHET.NE.1)) THEN + READ(IUI3,102) RIEN + READ(IUI3,102) RIEN + READ(IUI3,102) RIEN + ENDIF + DO JE=1,NE + IF((IFTHET.EQ.1).OR.(INITL.EQ.0)) GOTO 121 + READ(IUI3,103) ENERGIE + READ(IUI3,102) RIEN + READ(IUI3,102) RIEN + READ(IUI3,102) RIEN + 121 CONTINUE + DO L=0,LMAX(JAT,JE) + READ(IUI2,7) VK(JE),TL(L,1,JAT,JE) + TL(L,1,JAT,JE)=CSIN(TL(L,1,JAT,JE))*CEXP((0.,1.)* + 1 TL(L,1,JAT,JE)) + ENDDO + IF((IFTHET.EQ.1).OR.(INITL.EQ.0)) GOTO 5 + DO LL=1,18 + READ(IUI3,104) RH1,RH2,DEF1,DEF2 + RHOR(JE,JAT,LL,1,1)=CMPLX(RH1) + RHOR(JE,JAT,LL,2,1)=CMPLX(RH2) + DLT(JE,JAT,LL,1)=CMPLX(DEF1) + DLT(JE,JAT,LL,2)=CMPLX(DEF2) + ENDDO + 5 CONTINUE + ENDDO + ENDDO + ELSE +C +C.......... TL and RHOR calculated by PHAGEN .......... +C + DO JE=1,NE + NLG=INT(NAT2-0.0001)/4 +1 + IF(NE.GT.1) WRITE(IUO1,563) JE + DO NN=1,NLG + NRL=4*NN + JD=4*(NN-1)+1 + IF(NN.EQ.NLG) NRL=NAT2 + READ(IUI2,555) (LMAX(JAT,JE),JAT=JD,NRL) + WRITE(IUO1,556) (LMAX(JAT,JE),JAT=JD,NRL) + ENDDO + NL1=1 + DO JAT=1,NAT2 + NL1=MAX0(NL1,LMAX(JAT,1)+1) + ENDDO + IF(NL1.GT.NL_M) GOTO 184 + DO JAT=1,NAT2 + READ(IUI2,*) DUMMY + DO L=0,LMAX(JAT,JE) + IF(LMAX_MODE.EQ.0) THEN + READ(IUI2,9) VK(JE),TLSTAR + ELSE + READ(IUI2,9) VK(JE),TLSTAR + ENDIF + TL(L,1,JAT,JE)=CONJG(TLSTAR) + VK(JE)=CONJG(VK(JE)) + ENDDO + ENDDO +C + IF((IFTHET.EQ.1).OR.(INITL.EQ.0)) GOTO 333 + IF(JE.EQ.1) THEN + DO JDUM=1,7 + READ(IUI3,102) RIEN + ENDDO + ENDIF +C +C Reading or regular (RHOR) and irregular (RHOI) radial integrals +C +C 1-2 : dipole terms +C 3-5 : quadrupole terms +C + DO JEMET=1,NEMET +C + JM=IEMET(JEMET) + READ(IUI3,105) RHOR1STAR,RHOR2STAR,RHOR3STAR,RHOR4STAR, + 1 RHOR5STAR + RHOR(JE,JM,NNL,1,1)=CONJG(RHOR1STAR) + RHOR(JE,JM,NNL,2,1)=CONJG(RHOR2STAR) + RHOR(JE,JM,NNL,3,1)=CONJG(RHOR3STAR) + RHOR(JE,JM,NNL,4,1)=CONJG(RHOR4STAR) + RHOR(JE,JM,NNL,5,1)=CONJG(RHOR5STAR) +C + ENDDO +C + 333 VK(JE)=VK(JE)*A + VK2(JE)=CABS(VK(JE)*VK(JE)) + ENDDO + ENDIF +C + CLOSE(IUI2) + CLOSE(IUI3) +C +C.......... Suppression of possible zeros in the TL array .......... +C.......... (in case of the use of matrix inversion and .......... +C.......... for energy variations) .......... +C + IF((ISPIN.EQ.0).AND.(ITL.EQ.1).AND.(LMAX_MODE.NE.0)) THEN + CALL SUP_ZEROS(TL,LMAX,NE,NAT2,IUO1,ITRTL) + ENDIF + + ENDIF +C +C.......... Reading of the TL and radial matrix elements files .......... +C.......... (Coulomb excitation case) .......... +C + IF((INTERACT.EQ.'COULOMB').OR.(INTERACT.EQ.'DIPCOUL')) THEN + IERR=0 + IF(INTERACT.EQ.'COULOMB') THEN + IRD1=IUI2 + IRD2=IUI3 + ELSEIF(INTERACT.EQ.'DIPCOUL') THEN + IRD1=IUI7 + IRD2=IUI8 + ENDIF + IF(SPECTRO.EQ.'APC') WRITE(IUO1,419) + READ(IRD1,3) NAT1_A,NE1_A,ITL_A,IPOTC_A,LMAX_MODE_A + IF(ISPIN.EQ.0) THEN + IF(NAT1_A.EQ.1) THEN + WRITE(IUO1,561) + ELSE + WRITE(IUO1,560) NAT1_A + ENDIF + ENDIF + IF((ITL_A.EQ.1).AND.(ISPIN.EQ.1)) THEN + READ(IRD1,530) E_MIN_A,E_MAX_A,DE_A + ENDIF + IF(ITL_A.EQ.1) THEN + READ(IRD2,107) LI_C2,LI_I2,LI_A2 + READ(IRD2,117) LE_MIN1,N_CHANNEL + LE_MAX1=LE_MIN1+N_CHANNEL-1 + IF(I_TEST_A.NE.1) THEN + IF((LE_MIN.NE.LE_MIN1).OR.(LE_MAX.NE.LE_MAX1)) GOTO 610 + ELSE + LI_C2=0 + LI_I2=1 + LI_A2=0 + LE_MIN1=1 + N_CHANNEL=1 + ENDIF + ENDIF + IF((ISPIN.EQ.0).AND.(ITL_A.EQ.0)) THEN + NLG=INT(NAT1_A-0.0001)/4 +1 + DO NN=1,NLG + NRL=4*NN + JD=4*(NN-1)+1 + IF(NN.EQ.NLG) NRL=NAT1_A + READ(IRD1,555) (LMAX_A(JAT,1),JAT=JD,NRL) + WRITE(IUO1,556) (LMAX_A(JAT,1),JAT=JD,NRL) + ENDDO +C +C Temporary storage of LMAX_A. Waiting for a version of PHAGEN +C with LMAX_A dependent on the energy +C + DO JE=1,NE1_A + DO JAT=1,NAT1_A + LMAX_A(JAT,JE)=LMAX_A(JAT,1) + ENDDO + ENDDO +C + NL1_A=1 + DO JAT=1,NAT1_A + NL1_A=MAX0(NL1_A,LMAX_A(JAT,1)+1) + ENDDO + IF(NL1_A.GT.NL_M) GOTO 184 + ENDIF + IF(ITL_A.EQ.0) READ(IRD2,101) NATR_A,NER_A + IF(ISPIN.EQ.1) THEN + READ(IRD2,106) L_IN_A,NATR_A,NER_A + IF(LI_C.NE.L_IN_A) GOTO 606 + ENDIF + NAT2_A=NAT+NATA + NAT2=NAT2_A + IF((NAT1_A.NE.NAT2_A).OR.(NE1_A.NE.NE_A)) GOTO 180 + IF((ITL_A.EQ.0).AND.((NATR_A.NE.NAT2_A).OR.(NER_A.NE.NE))) + 1 GOTO 182 +C +C.......... DL generated by MUFPOT and RHOR given .......... +C.......... by S. M. Goldberg, C. S. Fadley .......... +C.......... and S. Kono, J. Electron Spectr. .......... +C.......... Relat. Phenom. 21, 285 (1981) .......... +C + IF(ITL_A.EQ.0) THEN + CONTINUE + ELSE +C +C.......... TL_A and RHOR_A calculated by PHAGEN .......... +C + DO JE=1,NE_A + NLG=INT(NAT2_A-0.0001)/4 +1 + IF(NE_A.GT.1) WRITE(IUO1,563) JE + DO NN=1,NLG + NRL=4*NN + JD=4*(NN-1)+1 + IF(NN.EQ.NLG) NRL=NAT2_A + READ(IRD1,555) (LMAX_A(JAT,JE),JAT=JD,NRL) + WRITE(IUO1,556) (LMAX_A(JAT,JE),JAT=JD,NRL) + ENDDO + DO JAT=1,NAT2_A + READ(IRD1,*) DUMMY + DO L=0,LMAX_A(JAT,JE) + IF(LMAX_MODE_A.EQ.0) THEN + READ(IRD1,9) VK_A(JE),TLSTAR + ELSE + READ(IRD1,7) VK_A(JE),TLSTAR + ENDIF + TL_A(L,1,JAT,JE)=CONJG(TLSTAR) + VK_A(JE)=CONJG(VK_A(JE)) + ENDDO + ENDDO +C + IF(IFTHET_A.EQ.1) GOTO 331 + DO LE=LE_MIN,LE_MAX + DO JEMET=1,NEMET + JM=IEMET(JEMET) + READ(IRD2,109) L_E,LB_MIN,LB_MAX + IF(I_TEST_A.EQ.1) THEN + L_E=1 + LB_MIN=0 + LB_MAX=1 + ENDIF + IF(LE.NE.L_E) IERR=1 + L_BOUNDS(L_E,1)=LB_MIN + L_BOUNDS(L_E,2)=LB_MAX + DO LB=LB_MIN,LB_MAX + READ(IRD2,108) L_A,RAD_D,RAD_E + RHOR_A(LE,JM,L_A,1,1)=RAD_D + RHOR_A(LE,JM,L_A,2,1)=RAD_E + IF(I_TEST_A.EQ.1) THEN + IF(LB.EQ.LB_MIN) THEN + RHOR_A(LE,JM,L_A,1,1)=(0.0,0.0) + RHOR_A(LE,JM,L_A,2,1)=(1.0,0.0) + ELSEIF(LB.EQ.LB_MAX) THEN + RHOR_A(LE,JM,L_A,1,1)=(1.0,0.0) + RHOR_A(LE,JM,L_A,2,1)=(0.0,0.0) + ENDIF + ENDIF + ENDDO + ENDDO + ENDDO + 331 VK_A(JE)=VK_A(JE)*A + VK2_A(JE)=CABS(VK_A(JE)*VK_A(JE)) + ENDDO + ENDIF +C + CLOSE(IRD1) + CLOSE(IRD2) +C +C.......... Suppression of possible zeros in the TL array .......... +C.......... (in case of the use of matrix inversion and .......... +C.......... for energy variations) .......... +C + IF((ISPIN.EQ.0).AND.(ITL_A.EQ.1).AND.(LMAX_MODE_A.NE.0)) THEN + CALL SUP_ZEROS(TL_A,LMAX_A,NE_A,NAT2_A,IUO1,ITRTL) + ENDIF + IF(SPECTRO.EQ.'APC') WRITE(IUO1,420) +C + ENDIF +C +C.......... Checking maximum value for l_max .......... +C.......... and storage of Gaunt coefficients .......... +C + LM_PE=0 + DO JAT=1,NAT2 + DO JE=1,NE + LM_PE=MAX(LM_PE,LMAX(JAT,JE)) + ENDDO + ENDDO +C + LM_AE=0 + DO JAT=1,NAT2_A + DO JE=1,NE_A + LM_AE=MAX(LM_AE,LMAX_A(JAT,JE)) + ENDDO + ENDDO +C + LM_PA=MAX(LM_PE,LM_AE) + CALL GAUNT_ST(LM_PA) + CALL COEFPQ(MAX(NAT2,NAT2_A),NDIF) +C +C.......... Check of the consistency of the two TL and radial .......... +C.......... matrix elements for APECS .......... +C + IF(SPECTRO.EQ.'APC') THEN +C + I_TL_FILE=0 + I_RD_FILE=0 +C + IF(NAT1.NE.NAT1_A) I_TL_FILE=1 + IF(NE1.NE.NE1_A) I_TL_FILE=1 + IF(ITL.NE.ITL_A) I_TL_FILE=1 + IF(IPOTC.NE.IPOTC_A) I_TL_FILE=1 +C + IF(LI_C.NE.LI_C2) I_RD_FILE=1 + IF(LI_I.NE.LI_I2) I_RD_FILE=1 + IF(LI_A.NE.LI_A2) I_RD_FILE=1 +C + IF(I_TL_FILE.EQ.1) GOTO 608 + IF(I_RD_FILE.EQ.1) GOTO 610 + IF(IERR.EQ.1) GOTO 610 +C + ENDIF +C +C.......... Calculation of the scattering factor (only) .......... +C + IF((IFTHET.EQ.0).AND.(IFTHET_A.EQ.0)) GO TO 8 + IF(IFTHET.EQ.1) THEN + CALL PLOTFD(A,LMAX,ITL,NL1,NAT2,NE) + ELSEIF(IFTHET_A.EQ.1) THEN +c CALL PLOTFD_A(A,LMAX_A,ITL_A,NL1_A,NAT2_A,NE_A) + ENDIF + WRITE(IUO1,57) + STOP +C + 8 IF(IBAS.EQ.0) THEN +C +C............... Reading of an external cluster ............... +C +C +C Cluster originating from CLUSTER_NEW.F : IPHA=0 +C Cluster originating from PHAGEN_NEW.F : IPHA=1 (atomic units), IPHA=2 (angstroems) +C Other cluster : the first line must be text; then +C free format : Atomic number,X,Y,Z,number +C of the corresponding prototypical atom ; +C All atoms corresponding to the same +C prototypical atom must follow each other. +C Moreover, the blocks of equivalent atoms +C must be ordered by increasing number of +C prototypical atom. +C + VALZ_MIN=1000.0 + VALZ_MAX=-1000.0 +C + OPEN(UNIT=IUI4, FILE=INFILE4, STATUS='OLD') + READ(IUI4,778,ERR=892) IPHA + GOTO 893 + 892 IPHA=3 + IF(UNIT.EQ.'ANG') THEN + CUNIT=1./A + TUNIT='ANGSTROEMS' + ELSEIF(UNIT.EQ.'LPU') THEN + CUNIT=1. + TUNIT='UNITS OF THE LATTICE PARAMETER' + ELSEIF(UNIT.EQ.'ATU') THEN + CUNIT=BOHR/A + TUNIT='ATOMIC UNITS' + ELSE + GOTO 890 + ENDIF + 893 NATCLU=0 + DO JAT=1,NAT2 + NATYP(JAT)=0 + ENDDO + IF(IPHA.EQ.0) THEN + CUNIT=1. + TUNIT='UNITS OF THE LATTICE PARAMETER' + ELSEIF(IPHA.EQ.1) THEN + CUNIT=BOHR/A + TUNIT='ATOMIC UNITS' + IEMET(1)=1 + ELSEIF(IPHA.EQ.2) THEN + CUNIT=1./A + TUNIT='ANGSTROEMS' + IEMET(1)=1 + ENDIF + IF(IPRINT.EQ.2) THEN + IF(I_AT.NE.1) THEN + WRITE(IUO1,558) IUI4,TUNIT + IF(IPHA.EQ.3) WRITE(IUO1,549) + ENDIF + ENDIF + JATM=0 + DO JLINE=1,10000 + IF(IPHA.EQ.0) THEN + READ(IUI4,125,END=780) R,NN,X,Y,Z,JAT + ELSEIF(IPHA.EQ.1) THEN + READ(IUI4,779,END=780) R,NN,X,Y,Z,JAT + ELSEIF(IPHA.EQ.2) THEN + READ(IUI4,779,END=780) R,NN,X,Y,Z,JAT + ELSEIF(IPHA.EQ.3) THEN + READ(IUI4,*,END=780) NN,X,Y,Z,JAT + ENDIF + JATM=MAX0(JAT,JATM) + NATCLU=NATCLU+1 + IF(IPHA.NE.3) THEN + CHEM(JAT)=R + ELSE + CHEM(JAT)='XX' + ENDIF + NZAT(JAT)=NN + NATYP(JAT)=NATYP(JAT)+1 + COORD(1,NATCLU)=X*CUNIT + COORD(2,NATCLU)=Y*CUNIT + COORD(3,NATCLU)=Z*CUNIT + VALZ(NATCLU)=Z*CUNIT + IF((IPRINT.GE.2).AND.(I_AT.EQ.0)) THEN + WRITE(IUO1,557) NATCLU,COORD(1,NATCLU),COORD(2,NATCLU), + 1 COORD(3,NATCLU),JAT,NATYP(JAT),CHEM(JAT) + ENDIF + ENDDO + 780 NBZ=NATCLU + IF(JATM.NE.NAT) GOTO 514 + CLOSE(IUI4) +C + IF(NATCLU.GT.NATCLU_M) GOTO 510 + DO JA1=1,NATCLU + DO JA2=1,NATCLU + DIST12(JA1,JA2)=SQRT((COORD(1,JA1)-COORD(1,JA2))**2 + 1 +(COORD(2,JA1)-COORD(2,JA2))**2 + 2 +(COORD(3,JA1)-COORD(3,JA2))**2) + IF((JA2.GT.JA1).AND.(DIST12(JA1,JA2).LT.0.001)) GOTO 895 + ENDDO + ENDDO +C + D_UP=VALZ_MAX-VALZ(1) + D_DO=VALZ(1)-VALZ_MIN + IF((D_DO.LE.D_UP).AND.(I_GR.EQ.2)) THEN + I_INV=1 + ELSE + I_INV=0 + ENDIF + ELSE +C +C............... Construction of an internal cluster ............... +C + CALL BASE + CALL ROTBAS(ROT) + IF(IVG0.EQ.2) THEN + NMAX=NIV+1 + ELSE + NMAX=(2*NIV+1)**3 + ENDIF + IF((IPRINT.EQ.2).AND.(IVG0.LE.1)) THEN + WRITE(IUO1,37) + WRITE(IUO1,38) NIV + DO NUM=1,NMAX + CALL NUMAT(NUM,NIV,IA,IB,IC) + WRITE(IUO1,17) NUM,IA,IB,IC + ENDDO + WRITE(IUO1,39) + ENDIF + CALL AMAS(NIV,ATOME,COORD,VALZ,IESURF,COUPUR,ROT, + 1 IRE,NATYP,NBZ,NAT2,NCOUCH,NMAX) + IF((IREL.GE.1).OR.(NRELA.GT.0)) THEN + CALL RELA(NBZ,NPLAN,NAT2,VALZ,VAL2,VAL,COORD,NATYP,REL, + 1 NCOUCH) + IF(IREL.EQ.1) THEN + DO JP=1,NPLAN + VAL(JP)=VAL2(JP) + ENDDO + ENDIF + ENDIF + ENDIF +C +C Storage of the extremal values of x and y for each plane. They define +C the exterior of the cluster when a new cluster has to be build to +C support a point-group +C + IF(I_GR.GE.1) THEN + IF((IREL.EQ.0).OR.(IBAS.EQ.0)) THEN + CALL ORDRE(NBZ,VALZ,NPLAN,VAL) + WRITE(IUO1,50) NPLAN + DO K=1,NPLAN + WRITE(IUO1,29) K,VAL(K) + X_MAX(K)=0. + X_MIN(K)=0. + Y_MAX(K)=0. + Y_MIN(K)=0. + ENDDO + ENDIF + DO JAT=1,NATCLU + X=COORD(1,JAT) + Y=COORD(2,JAT) + Z=COORD(3,JAT) + DO JPLAN=1,NPLAN + IF(ABS(Z-VAL(JPLAN)).LT.SMALL) THEN + X_MAX(JPLAN)=MAX(X,X_MAX(JPLAN)) + X_MIN(JPLAN)=MIN(X,X_MIN(JPLAN)) + Y_MAX(JPLAN)=MAX(Y,Y_MAX(JPLAN)) + Y_MIN(JPLAN)=MIN(Y,Y_MIN(JPLAN)) + ENDIF + ENDDO + ENDDO + ENDIF +C +C Instead of the symmetrization of the cluster (this version only) +C + N_PROT=NAT + NAT_ST=0 + DO JTYP=1,JATM + NB_AT=NATYP(JTYP) + IF(NB_AT.GT.NAT_EQ_M) GOTO 614 + DO JA=1,NB_AT + NAT_ST=NAT_ST+1 + NCORR(JA,JTYP)=NAT_ST + ENDDO + ENDDO + DO JC=1,3 + DO JA=1,NATCLU + SYM_AT(JC,JA)=COORD(JC,JA) + ENDDO + ENDDO +C +C Checking surface-like atoms for mean square displacements +C calculations +C + CALL CHECK_VIB(NAT2) +C +C.......... Set up of the variables used for an internal .......... +C.......... calculation of the mean free path and/or of .......... +C.......... the mean square displacements .......... +C + IF((IDCM.EQ.1).OR.(ILPM.EQ.1)) THEN + DO JTYP=1,NAT2 + XMT(JTYP)=XMAT(NZAT(JTYP)) + RHOT(JTYP)=RHOAT(NZAT(JTYP)) + ENDDO + XMTA=XMT(1) + RHOTA=RHOT(1) + NZA=NZAT(1) + ENDIF + IF(IDCM.GT.0) THEN + CALL CHNOT(3,VECBAS,VEC) + DO J=1,3 + VB1(J)=VEC(J,1) + VB2(J)=VEC(J,2) + VB3(J)=VEC(J,3) + ENDDO + CPR=1. + CALL PRVECT(VB2,VB3,VBS,CPR) + VM=PRSCAL(VB1,VBS) + QD=(6.*PI*PI*NAT/VM)**(1./3.) + ENDIF +C +C.......... Writing of the contents of the cluster, .......... +C.......... of the position of the different planes .......... +C.......... and of their respective absorbers in .......... +C.......... the control file IUO1 .......... +C + IF(I_AT.EQ.1) GOTO 153 + IF((IPRINT.EQ.2).AND.(IBAS.GT.0)) THEN + WRITE(IUO1,40) + NCA=0 + DO J=1,NAT + DO I=1,NMAX + NCA=NCA+1 + WRITE(IUO1,20) J,I + WRITE(IUO1,21) (ATOME(L,NCA),L=1,3) + K=IRE(NCA,1) + IF(K.EQ.0) THEN + WRITE(IUO1,22) + ELSE + WRITE(IUO1,23) (COORD(L,K),L=1,3),IRE(NCA,2) + ENDIF + ENDDO + ENDDO + WRITE(IUO1,41) + ENDIF + IF(IBAS.EQ.1) THEN + WRITE(IUO1,24) + NATCLU=0 + DO I=1,NAT + NN=NATYP(I) + NATCLU=NATCLU+NATYP(I) + WRITE(IUO1,26) NN,I + ENDDO + IF(IADS.EQ.1) NATCLU=NATCLU+NADS1+NADS2+NADS3 + WRITE(IUO1,782) NATCLU + IF(NATCLU.GT.NATCLU_M) GOTO 516 + IF(IPRINT.EQ.3) WRITE(IUO1,559) + IF(IPRINT.EQ.3) THEN + NBTA=0 + DO JT=1,NAT2 + NBJT=NATYP(JT) + DO JN=1,NBJT + NBTA=NBTA+1 + WRITE(IUO1,557) NBTA,COORD(1,NBTA),COORD(2,NBTA), + 1 COORD(3,NBTA),JT,JN,CHEM(JT) + ENDDO + ENDDO + ENDIF + ENDIF + 153 IF((ITEST.EQ.1).AND.(IBAS.GT.0)) THEN + CALL TEST(NIV,ROT,NATYP,NBZ,NAT2,IESURF,COUPUR,*56) + ENDIF + IF((IREL.EQ.0).OR.(IBAS.EQ.0)) THEN + CALL ORDRE(NBZ,VALZ,NPLAN,VAL) + IF(I_AT.EQ.0) WRITE(IUO1,50) NPLAN + DO K=1,NPLAN + IF(I_AT.EQ.0) WRITE(IUO1,29) K,VAL(K) + ENDDO + ENDIF +C + IF(I_AT.EQ.0) WRITE(IUO1,30) + IF((IPRINT.GT.0).AND.(I_AT.EQ.0)) THEN + WRITE(IUO1,31) (IEMET(J),J=1,NEMET) + ENDIF + ZEM=1.E+20 + DO L=1,NPLAN + Z=VAL(L) + DO JEMED=1,NEMET + CALL EMETT(JEMED,IEMET,Z,COORD,NATYP,EMET,NTEM,JNEM,*93) + IF(I_AT.EQ.0) WRITE(IUO1,34) L,NTEM,EMET(1),EMET(2),EMET(3) + IF((IPHA.EQ.1).OR.(IPHA.EQ.2)) ZEM=EMET(3) + GO TO 33 + 93 IF(I_AT.EQ.0) WRITE(IUO1,94) L,NTEM + 33 CONTINUE + ENDDO + ENDDO +C +C.......... Loop on the electrons involved in the .......... +C.......... spectroscopy : N_EL = 1 for PHD, XAS .......... +C.......... LEED or AED and N_EL = 2 for APC .......... +C + DO J_EL=1,N_EL +C +C.......... Writing the information on the spectroscopies .......... +C.......... in the control file IUO1 .......... +C + IF(SPECTRO.EQ.'XAS') GOTO 566 + IF((SPECTRO.EQ.'APC').AND.(J_EL.EQ.1)) THEN + IF(IPHI.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,236) + ELSE + WRITE(IUO1,248) + ENDIF + ENDIF + IF(ITHETA.EQ.1) WRITE(IUO1,245) + IF(I_TEST.EQ.1) WRITE(IUO1,234) + ENDIF +C +C---------- Photoelectron diffraction case (PHD) ---------- +C + IF((SPECTRO.EQ.'PHD').OR.(SPECTRO.EQ.'APC')) THEN + IF(SPECTRO.EQ.'PHD') THEN + IF(IPHI.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,35) + ELSE + WRITE(IUO1,246) + ENDIF + ENDIF + IF(ITHETA.EQ.1) WRITE(IUO1,44) + IF(IE.EQ.1) WRITE(IUO1,58) + IF(INITL.EQ.0) WRITE(IUO1,118) + IF(I_TEST.EQ.1) WRITE(IUO1,234) + ENDIF + IF((SPECTRO.EQ.'APC').AND.(J_EL.EQ.1)) THEN + WRITE(IUO1,418) + WRITE(IUO1,18) + ENDIF + IF(J_EL.EQ.2) GOTO 222 + IF(IPRINT.GT.0) THEN + WRITE(IUO1,92) + WRITE(IUO1,91) + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,335) + ELSE + WRITE(IUO1,336) + ENDIF + WRITE(IUO1,91) + IF(IPOTC.EQ.0) THEN + WRITE(IUO1,339) + ELSE + WRITE(IUO1,334) + ENDIF + WRITE(IUO1,91) + IF(INITL.NE.0) THEN + WRITE(IUO1,337) + WRITE(IUO1,91) + IF(IPOL.EQ.0) THEN + WRITE(IUO1,88) + ELSEIF(ABS(IPOL).EQ.1) THEN + WRITE(IUO1,87) + ELSEIF(IPOL.EQ.2) THEN + WRITE(IUO1,89) + ENDIF + WRITE(IUO1,91) + IF(IDICHR.GT.0) THEN + WRITE(IUO1,338) + ENDIF + WRITE(IUO1,91) + WRITE(IUO1,92) + WRITE(IUO1,90) + WRITE(IUO1,43) THLUM,PHILUM + IF((SPECTRO.EQ.'PHD').AND.(IMOD.EQ.1)) THEN + WRITE(IUO1,45) + ENDIF + ENDIF +C + IF(INITL.EQ.2) THEN + WRITE(IUO1,79) LI,LI-1,LI+1 + IF(I_SO.EQ.1) THEN + WRITE(IUO1,80) S_O + ENDIF + DO JE=1,NE + DO JEM=1,NEMET + JTE=IEMET(JEM) + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,111) JTE,RHOR(JE,JTE,NNL,1,1), + 1 RHOR(JE,JTE,NNL,2,1) + IF(ITL.EQ.0) THEN + WRITE(IUO1,444) JTE,DLT(JE,JTE,NNL,1), + 1 DLT(JE,JTE,NNL,2) + ENDIF + ENDIF + ENDDO + ENDDO + ELSEIF(INITL.EQ.-1) THEN + WRITE(IUO1,82) LI,LI-1 + IF(I_SO.EQ.1) THEN + WRITE(IUO1,80) S_O + ENDIF + DO JE=1,NE + DO JEM=1,NEMET + JTE=IEMET(JEM) + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,113) JTE,RHOR(JE,JTE,NNL,1,1) + IF(ITL.EQ.0) THEN + WRITE(IUO1,445) JTE,DLT(JE,JTE,NNL,1) + ENDIF + ENDIF + ENDDO + ENDDO + ELSEIF(INITL.EQ.1) THEN + WRITE(IUO1,82) LI,LI+1 + IF(I_SO.EQ.1) THEN + WRITE(IUO1,80) S_O + ENDIF + DO JE=1,NE + DO JEM=1,NEMET + JTE=IEMET(JEM) + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,113) JTE,RHOR(JE,JTE,NNL,2,1) + IF(ITL.EQ.0) THEN + WRITE(IUO1,445) JTE,DLT(JE,JTE,NNL,2) + ENDIF + ENDIF + ENDDO + ENDDO + ENDIF +C + IF(I_AT.EQ.0) THEN + IF(INV(J_EL).EQ.0) THEN + IF(NDIF.EQ.1) THEN + IF(ISPHER.EQ.1) THEN + WRITE(IUO1,83) + ELSEIF(ISPHER.EQ.0) THEN + WRITE(IUO1,84) + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,97) NDIF + ELSE + WRITE(IUO1,98) NDIF + ENDIF + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,122) + ELSE + WRITE(IUO1,120) + ENDIF + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,85) + ELSE + WRITE(IUO1,86) + ENDIF + ENDIF +C + ENDIF + 222 CONTINUE + ENDIF +C +C---------- LEED case (LED) ---------- +C + IF(SPECTRO.EQ.'LED') THEN + IF(IPHI.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,252) + ELSE + WRITE(IUO1,258) + ENDIF + ENDIF + IF(ITHETA.EQ.1) WRITE(IUO1,254) + IF(IE.EQ.1) WRITE(IUO1,256) + IF(IPRINT.GT.0) THEN + WRITE(IUO1,92) + WRITE(IUO1,91) + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,335) + ELSE + WRITE(IUO1,336) + ENDIF + WRITE(IUO1,91) + IF(IPOTC.EQ.0) THEN + WRITE(IUO1,339) + ELSE + WRITE(IUO1,334) + ENDIF + WRITE(IUO1,91) + WRITE(IUO1,92) + WRITE(IUO1,260) + WRITE(IUO1,261) THLUM,PHILUM + IF((SPECTRO.EQ.'LED').AND.(IMOD.EQ.1)) THEN + WRITE(IUO1,45) + ENDIF +C + IF(I_AT.EQ.0) THEN + IF(INV(J_EL).EQ.0) THEN + IF(NDIF.EQ.1) THEN + IF(ISPHER.EQ.1) THEN + WRITE(IUO1,83) + ELSEIF(ISPHER.EQ.0) THEN + WRITE(IUO1,84) + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,97) NDIF + ELSE + WRITE(IUO1,98) NDIF + ENDIF + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,122) + ELSE + WRITE(IUO1,120) + ENDIF + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,85) + ELSE + WRITE(IUO1,86) + ENDIF + ENDIF +C + ENDIF + ENDIF +C +C---------- Auger diffraction case (AED) ---------- +C + IF((SPECTRO.EQ.'AED').OR.(SPECTRO.EQ.'APC')) THEN + IF(SPECTRO.EQ.'AED') THEN + IF(IPHI_A.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,235) + ELSE + WRITE(IUO1,247) + ENDIF + ENDIF + IF(ITHETA_A.EQ.1) WRITE(IUO1,244) + IF(I_TEST_A.EQ.1) WRITE(IUO1,234) + ENDIF + IF((SPECTRO.EQ.'APC').AND.(J_EL.EQ.2)) THEN + WRITE(IUO1,419) + WRITE(IUO1,18) + ENDIF + IF((SPECTRO.EQ.'AED').OR.(J_EL.EQ.2)) THEN + IF(IPRINT.GT.0) THEN + WRITE(IUO1,92) + WRITE(IUO1,91) + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,335) + ELSE + WRITE(IUO1,336) + ENDIF + WRITE(IUO1,91) + IF(IPOTC_A.EQ.0) THEN + WRITE(IUO1,339) + ELSE + WRITE(IUO1,334) + ENDIF + WRITE(IUO1,91) + WRITE(IUO1,92) + WRITE(IUO1,95) AUGER + CALL AUGER_MULT + IF(I_MULT.EQ.0) THEN + WRITE(IUO1,154) + ELSE + WRITE(IUO1,155) MULTIPLET + ENDIF +C + DO JEM=1,NEMET + JTE=IEMET(JEM) + WRITE(IUO1,112) JTE + DO LE=LE_MIN,LE_MAX + WRITE(IUO1,119) LE + LA_MIN=L_BOUNDS(LE,1) + LA_MAX=L_BOUNDS(LE,2) + DO LA=LA_MIN,LA_MAX + IF(ISPIN.EQ.0) THEN + WRITE(IUO1,115) LA,RHOR_A(LE,JTE,LA,1,1), + 1 RHOR_A(LE,JTE,LA,2,1) + ENDIF + ENDDO + ENDDO + ENDDO +C + IF(I_AT.EQ.0) THEN + IF(INV(J_EL).EQ.0) THEN + IF(NDIF.EQ.1) THEN + IF(ISPHER.EQ.1) THEN + WRITE(IUO1,83) + ELSEIF(ISPHER.EQ.0) THEN + WRITE(IUO1,84) + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,97) NDIF + ELSE + WRITE(IUO1,98) NDIF + ENDIF + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,122) + ELSE + WRITE(IUO1,120) + ENDIF + ENDIF + ELSE + IF(ISPHER.EQ.0) THEN + WRITE(IUO1,85) + ELSE + WRITE(IUO1,86) + ENDIF + ENDIF +C + ENDIF + ENDIF + ENDIF +C +C.......... Check of the dimensioning of the treatment routine .......... +C + CALL STOP_TREAT(NFICHLEC,NPLAN,NEMET,NE,NTHETA,NTHETA_A, + 1 NPHI,NPHI_A,ISOM,I_EXT,I_EXT_A,SPECTRO) +C +C.......... Call of the subroutine performing either .......... +C.......... the PhD, LEED, AED, EXAFS or APECS calculation .......... +C + 566 IF(ISPIN.EQ.0) THEN + IF(SPECTRO.EQ.'PHD') THEN + CALL PHDDIF_CE(NPLAN,VAL,ZEM,IPHA,NAT2,COORD,NATYP,RHOR, + 1 NATCLU,NFICHLEC,JFICH,NP) + ELSEIF(SPECTRO.EQ.'LED') THEN +c CALL LEDDIF_CE(NPLAN,VAL,ZEM,IPHA,NAT2,COORD,NATYP,RHOR, +c 1 NATCLU,NFICHLEC,JFICH,NP) + ELSEIF(SPECTRO.EQ.'AED') THEN +c CALL AEDDIF_CE(NPLAN,VAL,ZEM,IPHA,NAT2,COORD,NATYP,RHOR_A, +c 1 NATCLU,NFICHLEC,JFICH,NP,LE_MIN,LE_MAX) + ELSEIF(SPECTRO.EQ.'XAS') THEN +c CALL XASDIF_CE(NPLAN,VAL,ZEM,IPHA,RHOR,NFICHLEC,JFICH,NP) + ELSEIF(SPECTRO.EQ.'APC') THEN +c IF(J_EL.EQ.1) THEN +c CALL PHDDIF_CE(NPLAN,VAL,ZEM,IPHA,NAT2,COORD,NATYP,RHOR, +c 1 NATCLU,NFICHLEC,JFICH,NP) +c ELSEIF(J_EL.EQ.2) THEN +c CALL AEDDIF_CE(NPLAN,VAL,ZEM,IPHA,NAT2,COORD,NATYP,RHOR_A, +c 1 NATCLU,NFICHLEC,JFICH,NP,LE_MIN,LE_MAX) +c ENDIF + ENDIF + ELSEIF(ISPIN.EQ.1) THEN +c IF(SPECTRO.EQ.'PHD') THEN +c CALL PHDDIF_SP(NPLAN,VAL,ZEM,IPHA,NAT2,COORD,NATYP,RHOR, +c 1 NATCLU,NFICHLEC,JFICH,NP) +c ELSEIF(SPECTRO.EQ.'AED') THEN +c CALL AEDDIF_SP +c ELSEIF(SPECTRO.EQ.'XAS') THEN +c CALL XASDIF_SP +c ENDIF + continue + ENDIF +C +C.......... End of the MS calculation : .......... +C.......... direct exit or treatment of the results .......... +C +C +C.......... End of the loop on the electrons .......... +C + ENDDO +C + IF(SPECTRO.EQ.'PHD') THEN + IF(IPHI.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,52) + ELSE + WRITE(IUO1,249) + ENDIF + ENDIF + IF(ITHETA.EQ.1) WRITE(IUO1,49) + IF(IE.EQ.1) WRITE(IUO1,59) + ELSEIF(SPECTRO.EQ.'LED') THEN + IF(IPHI.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,253) + ELSE + WRITE(IUO1,259) + ENDIF + ENDIF + IF(ITHETA.EQ.1) WRITE(IUO1,255) + IF(IE.EQ.1) WRITE(IUO1,257) + ELSEIF(SPECTRO.EQ.'XAS') THEN + WRITE(IUO1,51) + ELSEIF(SPECTRO.EQ.'AED') THEN + IF(IPHI_A.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,237) + ELSE + WRITE(IUO1,250) + ENDIF + ENDIF + IF(ITHETA_A.EQ.1) WRITE(IUO1,238) + ELSEIF(SPECTRO.EQ.'APC') THEN + IF(IPHI.EQ.1) THEN + IF(STEREO.EQ.' NO') THEN + WRITE(IUO1,239) + ELSE + WRITE(IUO1,251) + ENDIF + ENDIF + IF(ITHETA.EQ.1) WRITE(IUO1,240) + ENDIF +C + CLOSE(ICOM) + IF((NFICHLEC.GT.1).AND.(ISOM.NE.0)) THEN + WRITE(IUO1,562) + ENDIF + IF(ISOM.EQ.0) CLOSE(IUO2) + IF((ISOM.EQ.0).AND.(NFICHLEC.NE.1)) CLOSE(IUO1) +C +C.......... End of the loop on the data files .......... +C + ENDDO +C + IF(ISOM.NE.0) THEN + JFF=1 + IF(ISPIN.EQ.0) THEN + IF(SPECTRO.NE.'XAS') THEN + CALL TREAT_PHD(ISOM,NFICHLEC,JFF,NP) + ELSE +c CALL TREAT_XAS(ISOM,NFICHLEC,NP) + ENDIF + ELSEIF(ISPIN.EQ.1) THEN +c IF((SPECTRO.EQ.'PHD').OR.(SPECTRO.EQ.'AED')) THEN +c CALL TREAT_PHD_SP(ISOM,NFICHLEC,JFF,NP) +c ELSEIF(SPECTRO.EQ.'XAS') THEN +c CALL TREAT_XAS_SP(ISOM,NFICHLEC,NP) +c ENDIF + continue + ENDIF + ENDIF +C + IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1) + IF(ISOM.NE.0) CLOSE(IUO2) + STOP +C + 1 WRITE(IUO1,60) + STOP + 2 WRITE(IUO1,61) + STOP + 55 WRITE(IUO1,65) + STOP + 56 WRITE(IUO1,64) + STOP + 74 WRITE(IUO1,75) + STOP + 99 WRITE(IUO1,100) + STOP + 180 WRITE(IUO1,181) + STOP + 182 WRITE(IUO1,183) + STOP + 184 WRITE(IUO1,185) + STOP + 504 WRITE(IUO1,505) + STOP + 510 WRITE(IUO1,511) IUI4 + STOP + 514 WRITE(IUO1,515) + STOP + 516 WRITE(IUO1,517) + STOP + 518 WRITE(IUO1,519) + WRITE(IUO1,889) + STOP + 520 WRITE(IUO1,521) + STOP + 540 WRITE(IUO1,541) + STOP + 550 WRITE(IUO1,551) + STOP + 570 WRITE(IUO1,571) + STOP + 580 WRITE(IUO1,581) + STOP + 590 WRITE(IUO1,591) + STOP + 600 WRITE(IUO1,601) + STOP + 602 WRITE(IUO1,603) + STOP + 604 WRITE(IUO1,605) + STOP + 606 WRITE(IUO1,607) + STOP + 608 WRITE(IUO1,609) + STOP + 610 WRITE(IUO1,611) + STOP + 614 WRITE(IUO1,615) NB_AT + STOP + 620 WRITE(IUO1,621) LE_MAX + STOP + 630 WRITE(IUO1,631) + STOP + 890 WRITE(IUO1,891) + STOP + 895 WRITE(IUO1,896) JA1,JA2 +C + 3 FORMAT(5(5X,I4)) + 7 FORMAT(3X,F9.4,1X,F9.4,5X,F12.9,5X,F12.9) + 9 FORMAT(3X,F9.4,1X,F9.4,5X,E12.6,5X,E12.6) + 17 FORMAT(12X,'ATOM NUMBER ',I4,10X,'CORRESPONDING TRANSLATIONS ', + 1': (',I3,',',I3,',',I3,')') + 18 FORMAT(' ',/) + 20 FORMAT(/,7X,'ATOM OF TYPE ',I2,' AND OF NUMBER ',I5) + 21 FORMAT(17X,'COORDINATES IN THE TOTAL CLUSTER : (',F7.3,',', + 1 F7.3,',',F7.3,')') + 22 FORMAT(22X,'THIS ATOM HAS BEEN SUPRESSED IN THE REDUCED CLUSTER') + 23 FORMAT(17X,'COORDINATES IN THE REDUCED CLUSTER :(',F7.3,',', + 1 F7.3,',',F7.3,')',5X,'NEW NUMBER : ',I4) + 24 FORMAT(///,29X,'CONTENTS OF THE REDUCED CLUSTER :',/) + 26 FORMAT(28X,I4,' ATOMS OF TYPE ',I2) + 29 FORMAT(/,20X,'THE Z POSITION OF PLANE ',I3,' IS : ',F6.3) + 30 FORMAT(///,23X,'THE ABSORBING ATOMS ARE OF TYPE :',/) + 31 FORMAT(38X,10(I2,3X),//) + 34 FORMAT(//,2X,'PLANE No ',I3,3X,'THE ABSORBER OF TYPE ', + 1I2,' IS POSITIONED AT (',F7.3,',',F7.3,',',F7.3,')') + 35 FORMAT(/////,'########## BEGINNING ', + 1'OF THE AZIMUTHAL PHOTOELECTRON DIFFRACTION CALCULATION #####', + 2'#####',/////) + 36 FORMAT(/////,'########## BEGINNING ', + 1'OF THE EXAFS CALCULATION ##########',/////) + 37 FORMAT(/////,'++++++++++++++++++++', + 1' NUMBERING OF THE ATOMS GENERATED +++++++++++++++++++') + 38 FORMAT(///,30X,'TRANSLATION LEVEL : ',I2,///) + 39 FORMAT(///,'++++++++++++++++++++++++++++++++++++++++++++++++', + 1'++++++++++++++++++++++++++++++++',/////) + 40 FORMAT(/////,'======================', + 1' CONTENTS OF THE REDUCED CLUSTER ======================', + 2 ///) + 41 FORMAT(///,'====================================================', + 1'============================',/////) + 43 FORMAT(14X,'TH_LIGHT = ',F6.2,' DEGREES',5X,'PHI_LIGHT = ', + 1 F6.2,' DEGREES') + 44 FORMAT(/////,'########## BEGINNING ', + 1'OF THE POLAR PHOTOELECTRON DIFFRACTION CALCULATION #####', + 2'#####',/////) + 45 FORMAT(14X,' (WHEN THE DETECTOR IS ALONG ', + 1 'THE NORMAL TO THE SURFACE)') + 49 FORMAT(/////,'########## END OF THE ', + 1'POLAR PHOTOELECTRON DIFFRACTION CALCULATION ##########') + 50 FORMAT(///,22X,'THE CLUSTER IS COMPOSED OF ',I2,' PLANES :') + 51 FORMAT(/////,'########## END OF THE ', + 1'EXAFS CALCULATION ##########') + 52 FORMAT(/////,'########## END OF THE ', + 1'AZIMUTHAL PHOTOELECTRON DIFFRACTION CALCULATION #####', + 2'#####') + 57 FORMAT(///,27X,'CALCULATION OF THE SCATTERING FACTOR DONE') + 58 FORMAT(/////,'########## BEGINNING ', + 1'OF THE FINE STRUCTURE OSCILLATIONS CALCULATION #####', + 2'#####',/////) + 59 FORMAT(/////,'########## END OF THE ', + 1'FINE STRUCTURE OSCILLATIONS CALCULATION #####', + 2'#####') + 60 FORMAT(///,'<<<<<<<<<< (NAT,NE,NEMET) > (NATP_M,NE_M,', + 1 'NEMET_M) - CHECK THE DIMENSIONING >>>>>>>>>>') + 61 FORMAT(///,22X,' <<<<<<<<<< THIS STRUCTURE DOES NOT EXIST ', + 1' >>>>>>>>>>') + 64 FORMAT(///,4X,' <<<<<<<<<< NIV IS TOO SMALL, THE REDUCED ', + 1'CLUSTER HAS NOT CONVERGED YET >>>>>>>>>>') + 65 FORMAT(///,4X,' <<<<<<<<<< ONLY ONE OF THE VALUES IPHI,ITHETA ', + 1'ET IE CAN BE EQUAL TO 1 >>>>>>>>>>') + 75 FORMAT(///,8X,' <<<<<<<<<< CHANGE THE DIMENSIONING OF PCREL ', + 1'IN MAIN ET READ_DATA >>>>>>>>>>') + 79 FORMAT(//,18X,'INITIAL STATE L = ',I1,5X,'FINAL STATES L = ', + 1I1,',',I1,/) + 80 FORMAT(15X,'(SPIN-ORBIT COMPONENT OF THE INITIAL CORE STATE : ', + 1 A3,')',//) + 81 FORMAT(18X,'(BOTH SPIN-ORBIT COMPONENTS TAKEN INTO ACCOUNT)') + 82 FORMAT(//,21X,'INITIAL STATE L = ',I1,5X,'FINAL STATE L = ',I1) + 83 FORMAT(//,32X,'(SPHERICAL WAVES)') + 84 FORMAT(//,34X,'(PLANE WAVES)') + 85 FORMAT(//,26X,'(PLANE WAVES - ATOMIC CASE)') + 86 FORMAT(//,24X,'(SPHERICAL WAVES - ATOMIC CASE)') + 87 FORMAT(24X,'+ LINEARLY POLARIZED LIGHT +') + 88 FORMAT(24X,'+ NON POLARIZED LIGHT +') + 89 FORMAT(24X,'+ CIRCULARLY POLARIZED LIGHT +') + 90 FORMAT(////,31X,'POSITION OF THE LIGHT :',/) + 91 FORMAT(24X,'+',35X,'+') + 92 FORMAT(24X,'+++++++++++++++++++++++++++++++++++++') + 94 FORMAT(//,2X,'PLANE No ',I3,3X,'NO ABSORBER OF TYPE ',I2, + 1' IS PRESENT IN THIS PLANE') + 95 FORMAT(////,31X,'AUGER LINE :',A6,//) + 97 FORMAT(///,19X,'(PLANE WAVES MULTIPLE SCATTERING - ORDER ',I1, + 1 ')') + 98 FORMAT(///,17X,'(SPHERICAL WAVES MULTIPLE SCATTERING - ORDER ', + 1 I1,')') + 100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE', + 1 ' >>>>>>>>>>') + 101 FORMAT(24X,I3,24X,I3) + 102 FORMAT(A1) + 103 FORMAT(31X,F7.2) + 104 FORMAT(29X,F8.5,4X,F8.5,7X,F8.5,4X,F8.5) + 105 FORMAT(1X,E12.5,1X,E12.5,2X,E12.5,1X,E12.5,4X,E12.5,1X,E12.5, + 1 2X,E12.5,1X,E12.5,2X,E12.5,1X,E12.5,4X,A9) + 106 FORMAT(12X,I3,12X,I3,12X,I3) + 107 FORMAT(5X,I2,5X,I2,5X,I2) + 108 FORMAT(19X,I2,8X,F8.5,1X,F8.5,4X,F8.5,1X,F8.5) + 109 FORMAT(5X,I2,12X,I2,11X,I2) + 110 FORMAT(16X,'RADIAL MATRIX ELEMENTS FOR THE ABSORBER OF TYPE ',I2, + 1 ' :',/,22X,'(THE SPIN DOUBLET IS GIVEN AS : OUT/IN)',//) + 111 FORMAT(6X,'RADIAL MATRIX ELEMENTS FOR THE ABSORBER OF TYPE ', + 1 I2,' : (',F8.5,',',F8.5,')',/,59X,'(',F8.5,',',F8.5,')') + 112 FORMAT(6X,'RADIAL MATRIX ELEMENTS FOR THE ABSORBER OF TYPE ', + 1 I2,' : ',/,8X,'(LE : ALLOWED VALUES FOR ESCAPING AUGER', + 2 ' ELECTRON)',/, + 2 8X,'(L : INTERNAL VALUE THAT WILL BE SUMMED ON)',//) + 113 FORMAT(6X,'RADIAL MATRIX ELEMENT FOR THE ABSORBER OF ', + * 'TYPE ',I2,' : (',F8.5,',',F8.5,')') + 114 FORMAT(/) + 115 FORMAT(15X,'L = ',I2,5X,'(',F8.5,',',F8.5,')',5X, + 1 '(',F8.5,',',F8.5,')') + 117 FORMAT(12X,I2,5X,I2) + 118 FORMAT(/,37X,'AUGER ELECTRON DIFFRACTION',/) + 119 FORMAT(10X,'LE = ',I2,11X,'DIRECT INTEGRAL',8X, + 1 'EXCHANGE INTEGRAL') + 120 FORMAT(///,15X,'(SPHERICAL WAVES MULTIPLE SCATTERING - MATRIX ', + 1 'INVERSION)') + 122 FORMAT(///,17X,'(PLANE WAVES MULTIPLE SCATTERING - MATRIX ', + 1 'INVERSION)') + 125 FORMAT(11X,A2,5X,I2,3F10.4,12X,I4) + 154 FORMAT(///,20X,'CALCULATION MADE FOR THE FULL AUGER LINE', + 1 ' ',/,' ',/,' ') + 155 FORMAT(///,20X,'CALCULATION MADE FOR THE ',A3,' MULTIPLET ', + 1 'LINE',' ',/,' ',/,' ') + 181 FORMAT(///,'<<<<<<<<<< NAT OR NE DIFFERENT BETWEEN THE INPUT ', + 1 'AND PHASE SHIFTS FILES >>>>>>>>>>') + 183 FORMAT(///,'<<<<<<<<<< NAT OR NE DIFFERENT BETWEEN THE INPUT ', + 1 'AND RADIAL MATRIX ELEMENTS FILES >>>>>>>>>>') + 185 FORMAT(///,'<<<<<<<<<< LMAX > NL_M-1 IN THE PHASE SHIFTS ', + 1 'FILE >>>>>>>>>>') + 234 FORMAT(' -----> TEST CALCULATION : NO EXCITATION ', + 1 'MATRIX ELEMENTS TAKEN INTO ACCOUNT <-----',///) + 235 FORMAT(/////,'########## BEGINNING ', + 1'OF THE AZIMUTHAL AUGER DIFFRACTION CALCULATION #####', + 2'#####',/////) + 236 FORMAT(/////,'########## BEGINNING ', + 1'OF THE AZIMUTHAL APECS DIFFRACTION CALCULATION #####', + 2'#####',/////) + 237 FORMAT(/////,'########## END ', + 1'OF THE AZIMUTHAL AUGER DIFFRACTION CALCULATION #####', + 2'#####',/////) + 238 FORMAT(/////,6X,'########## END ', + 1'OF THE POLAR AUGER DIFFRACTION CALCULATION #####', + 2'#####',/////) + 239 FORMAT(/////,'########## END ', + 1'OF THE AZIMUTHAL APECS DIFFRACTION CALCULATION #####', + 2'#####',/////) + 240 FORMAT(/////,6X,'########## END ', + 1'OF THE POLAR APECS DIFFRACTION CALCULATION #####', + 2'#####',/////) + 244 FORMAT(/////,6X,'########## BEGINNING ', + 1'OF THE POLAR AUGER DIFFRACTION CALCULATION #####', + 2'#####',/////) + 245 FORMAT(/////,6X,'########## BEGINNING ', + 1'OF THE POLAR APECS DIFFRACTION CALCULATION #####', + 2'#####',/////) + 246 FORMAT(/////,'########## BEGINNING ', + 1'OF THE FULL ANGLE PHOTOELECTRON DIFFRACTION CALCULATION ', + 2'##########',/////) + 247 FORMAT(/////,'########## BEGINNING ', + 1'OF THE FULL ANGLE AUGER DIFFRACTION CALCULATION ', + 2'##########',/////) + 248 FORMAT(/////,'########## BEGINNING ', + 1'OF THE FULL ANGLE APECS DIFFRACTION CALCULATION ', + 2'##########',/////) + 249 FORMAT(/////,'########## END OF THE ', + 1'FULL ANGLE PHOTOELECTRON DIFFRACTION CALCULATION #####', + 2'#####') + 250 FORMAT(/////,'########## END ', + 1'OF THE FULL ANGLE AUGER DIFFRACTION CALCULATION #####', + 2'#####',/////) + 251 FORMAT(/////,'########## END ', + 1'OF THE FULL ANGLE APECS DIFFRACTION CALCULATION #####', + 2'#####',/////) + 252 FORMAT(/////,'########## BEGINNING ', + 1'OF THE AZIMUTHAL LEED CALCULATION #####', + 2'#####',/////) + 253 FORMAT(/////,'########## END ', + 1'OF THE AZIMUTHAL LEED CALCULATION #####', + 2'#####',/////) + 254 FORMAT(/////,6X,'########## BEGINNING ', + 1'OF THE POLAR LEED CALCULATION #####', + 2'#####',/////) + 255 FORMAT(/////,6X,'########## END ', + 1'OF THE POLAR LEED CALCULATION #####', + 2'#####',/////) + 256 FORMAT(/////,5X,'########## BEGINNING ', + 1'OF THE ENERGY LEED CALCULATION #####', + 2'#####',/////) + 257 FORMAT(/////,5X,'########## END ', + 1'OF THE ENERGY LEED CALCULATION #####', + 2'#####',/////) + 258 FORMAT(/////,'########## BEGINNING ', + 1'OF THE FULL ANGLE LEED CALCULATION ', + 2'##########',/////) + 259 FORMAT(/////,'########## END OF THE ', + 1'FULL ANGLE LEED CALCULATION #####', + 2'#####') + 260 FORMAT(////,31X,'POSITION OF THE INITIAL BEAM :',/) + 261 FORMAT(14X,'TH_BEAM = ',F6.2,' DEGREES',5X,'PHI_BEAM = ', + 1 F6.2,' DEGREES') + 334 FORMAT(24X,'+ COMPLEX POTENTIAL CALCULATION +') + 335 FORMAT(24X,'+ STANDARD +') + 336 FORMAT(24X,'+ SPIN-POLARIZED +') + 337 FORMAT(24X,'+ WITH +') + 338 FORMAT(24X,'+ IN DICHROIC MODE +') + 339 FORMAT(24X,'+ REAL POTENTIAL CALCULATION +') + 418 FORMAT(///,9X,'------------------------ FIRST ELECTRON : ', + 1 '------------------------') + 419 FORMAT(///,9X,'------------------------ SECOND ELECTRON : ', + 1 '------------------------') + 420 FORMAT(///,9X,'----------------------------------------------', + 1 '----------------------') + 444 FORMAT(12X,'PHASE SHIFTS FOR THE ABSORBER OF TYPE ',I2,' : ', + 1 '(',F8.5,',',F8.5,')',/,56X,'(',F8.5,',',F8.5,')') + 445 FORMAT(12X,'PHASE SHIFT FOR THE ABSORBER OF TYPE ',I2,' : (', + 1 F8.5,',',F8.5,')') + 505 FORMAT(///,'<<<<<<<<<< LI IS LARGER THAN LI_M - ', + 1 'CHECK THE DIMENSIONING >>>>>>>>>>') + 511 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT ', + 1 'CONSISTENT WITH THE NUMBER OF ATOMS READ FROM UNIT ',I2, + 2 ' >>>>>>>>>>') + 515 FORMAT(///,'<<<<<<<<<< INCOMPATIBILITY BETWEEN THE VALUES OF ', + 1 'NAT IN THE DATA AND CLUSTER FILES >>>>>>>>>>') + 517 FORMAT(///,'<<<<<<<<<< THERE ARE MISSING VALUES FOR THFWD AND ', + 1 'IBWD >>>>>>>>>>') + 519 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT', + 1 ' CONSISTENT WITH THE NUMBER OF ATOMS GENERATED BY THE ', + 2 'CODE >>>>>>>>>>') + 521 FORMAT(///,'<<<<<<<<<< SPIN-ORBIT COMPONENT NOT CONSISTENT WITH', + 1 ' THE VALUE OF LI >>>>>>>>>>') + 530 FORMAT(3X,F9.4,3X,F9.4,3X,F9.4) + 535 FORMAT(29X,F8.5,1X,F8.5) + 541 FORMAT(///,'<<<<<<<<<< THE NUMBER OF LINES THFWD DOES NOT ', + 1 'CORRESPOND TO NAT >>>>>>>>>>') + 543 FORMAT(5X,F12.9,5X,F12.9) + 549 FORMAT(//,14X,' No ',10X,'COORDINATES',9X,'TYPE',2X, + 2 'SNo',2X,'SYM',/) + 551 FORMAT(///,'<<<<<<<<<< THE NUMBER OF LINES UJ2 DOES NOT ', + 1 'CORRESPOND TO NAT >>>>>>>>>>') + 555 FORMAT(4(7X,I2)) + 556 FORMAT(28X,4(I2,5X)) + 557 FORMAT(13X,I4,3X,'(',F7.3,',',F7.3,',',F7.3,')',2X,I4,2X,I4, + 1 3X,A2) + 558 FORMAT(/////,18X,'CONTENTS OF THE CLUSTER READ FROM UNIT ', + 1 I2,' : ',/,20X,'READ IN ',A30,//,15X,'No',13X,'(X,Y,Z)', + 2 10X,'CLASS',1X,'ATOM',/) + 559 FORMAT(/////,25X,'CONTENTS OF THE CLUSTER GENERATED : ',//, + 1 14X,' No ',10X,'COORDINATES',9X,'TYPE',2X,'SNo',2X,'SYM',/) + 560 FORMAT(////,12X,'MAXIMAL VALUES OF L FOR THE ',I3, + 1 ' PROTOTYPICAL ATOMS : ',//) + 561 FORMAT(////,18X,'MAXIMAL VALUE OF L FOR THE ', + 1 'PROTOTYPICAL ATOM : ',//) + 562 FORMAT(///,'oooooooooooooooo',12X,'END OF THE INPUT DATA FILE', + 1 13X,'oooooooooooooooo',///) + 563 FORMAT(//,20X,'ENERGY POINT No ',I3,' :',/) + 571 FORMAT(///,'<<<<<<<<<< THE NUMBER OF LINES ATBAS DOES NOT ', + 1 'CORRESPOND TO NAT >>>>>>>>>>') + 581 FORMAT(///,'<<<<<<<<<< LI OR IMOD NOT CONSISTENT BETWEEN ', + 1 'PHD AND AED FOR COINCIDENCE CALCULATION >>>>>>>>>>') + 591 FORMAT(///,'<<<<<<<<<< THE EXTERNAL DIRECTIONS FILE IS ', + 1 'NOT CONSISTENT WITH THE INPUT DATA FILE >>>>>>>>>>') + 601 FORMAT(///,'<<<<<<<<<< NO_ST_M IS TOO SMALL IN THE .inc FILE ', + 1 '>>>>>>>>>>',//) + 603 FORMAT(///,'<<<<<<<<<< NSPIN_M OR NSPIN2_M IS TOO SMALL IN THE ', + 1 '.inc FILE >>>>>>>>>>',//) + 605 FORMAT(///,'<<<<<<<<<< NT_M IS TOO SMALL IN THE .inc FILE ', + 1 '>>>>>>>>>>',//) + 607 FORMAT(///,'<<<<<<<<<< THE INITIAL STATE LI IN THE INPUT DATA ', + 1 'FILE IS DIFFERENT FROM THAT IN THE RADIAL MATRIX ', + 2 'ELEMENTS FILE >>>>>>>>>>',//) + 609 FORMAT(///,'<<<<<<<<<< THE TWO TL FILE ARE NOT COMPATIBLE ', + 1 '>>>>>>>>>>',//) + 611 FORMAT(///,3X,'<<<<<<<<<< THE RADIAL FILE FOR THE AUGER ', + 1 'ELECTRON IS NOT COMPATIBLE >>>>>>>>>>',/, + 2 3X,'<<<<<<<<<< ',17X,'WITH THE INPUT DATA FILE ', + 3 16X,'>>>>>>>>>>',//) + 613 FORMAT(///,'<<<<<<<<<< NATP_M SHOULD BE AT LEAST ',I3,' IN ', + 1 'THE DIMENSIONNING FILE >>>>>>>>>>',//) + 615 FORMAT(///,'<<<<<<<<<< NAT_EQ_M SHOULD BE AT LEAST ',I3,' IN ', + 1 'THE DIMENSIONNING FILE >>>>>>>>>>',//) + 621 FORMAT(///,'<<<<<<<<<< LI_M SHOULD BE AT LEAST ',I3,' IN ', + 1 'THE DIMENSIONNING FILE >>>>>>>>>>',//) + 631 FORMAT(///,'<<<<<<<<<< EXCURSIONS OF ANGLES SHOULD ', + 1 ' BE IDENTICAL >>>>>>>>>>',/,'<<<<<<<<<< ', + 2 'FOR BOTH ELECTRONS IN CLUSTER ROTATION MODE', + 3 ' >>>>>>>>>>',//) + 776 FORMAT(I2) + 777 FORMAT(A24) + 778 FORMAT(30X,I1) + 779 FORMAT(11X,A2,5X,I2,3F10.4,I5) + 782 FORMAT(/////,22X,'THE CLUSTER GENERATED CONSISTS OF : ',I4, + 1 ' ATOMS') + 889 FORMAT(/////,'<<<<<<<<<< DECREASE NIV OR INCREASE', + 1 ' NATCLU_M >>>>>>>>>>') + 891 FORMAT(/////,'<<<<<<<<<< WRONG NAME FOR THE COORDINATES ''', + 1 'UNITS >>>>>>>>>>') + 896 FORMAT(///,10X,'<<<<<<<<<< ERROR IN THE COORDINATES OF THE', + 1 ' ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4, + 2 ' AND ',I4,' ARE IDENTICAL >>>>>>>>>>') +C + END