diff --git a/src/msspec/spec/fortran/eig/common/diagonalize_matrix.f b/src/msspec/spec/fortran/eig/common/diagonalize_matrix.f new file mode 100644 index 0000000..da75446 --- /dev/null +++ b/src/msspec/spec/fortran/eig/common/diagonalize_matrix.f @@ -0,0 +1,53 @@ +c +c======================================================================= +c +c This version: Kevin Dunseath, 9 December 2019 +c + subroutine diag_mat (n, a, lda, w, info) +c + use outunits_mod, only: iuo1 +c + implicit none +c + integer, intent(in) :: n, lda + integer, intent(out) :: info + complex*16, intent(in) :: a(lda,*) + complex*16, intent(out) :: w(*) +c +c Local variables +c + integer :: lwork + complex*16 :: wquery + complex*16 :: vl(1,1), vr(1,1) +c + real*8, allocatable :: rwork(:) + complex*16, allocatable :: work(:) +c +c + info = 0 +c + allocate(rwork(2*n)) +c +c Get optimal workspace +c + lwork = -1 + call zgeev('n','n',n,a,lda,w,vl,1,vr,1,wquery,lwork,rwork,info) +c + if (info.ne.0) then + write(iuo1,*) ' ' + write(iuo1,*) ' ---> work(1),info =',wquery,info + write(iuo1,*) ' ' + end if +c + lwork = int(wquery) + allocate(work(lwork)) +c + call zgeev('n','n',n,a,lda,w,vl,1,vr,1,work,lwork,rwork,info) +c + deallocate(work,rwork) +c + return + end subroutine diag_mat +c +c======================================================================= +c diff --git a/src/msspec/spec/fortran/eig/common/eig_mat_ms.f b/src/msspec/spec/fortran/eig/common/eig_mat_ms.f index 7a7a091..71b75cc 100644 --- a/src/msspec/spec/fortran/eig/common/eig_mat_ms.f +++ b/src/msspec/spec/fortran/eig/common/eig_mat_ms.f @@ -17,18 +17,22 @@ C USE OUTFILES_MOD USE OUTUNITS_MOD USE TRANS_MOD +CKMD + USE RENORM_MOD +CKMD C C! PARAMETER(NLTWO=2*NL_M) !Moved to DIM_MOD C CHARACTER*24 OUTFILE,PATH C COMPLEX*16 HL1(0:NLTWO),SM(LINMAX*NATCLU_M,LINMAX*NATCLU_M) - COMPLEX*16 SUM_L,IC,ZEROC,WORK(32*LINMAX*NATCLU_M) +CKMD COMPLEX*16 SUM_L,IC,ZEROC,WORK(32*LINMAX*NATCLU_M) + COMPLEX*16 SUM_L,IC,ZEROC COMPLEX*16 YLM(0:NLTWO,-NLTWO:NLTWO),TLK,EXPKJ COMPLEX*16 W(LINMAX*NATCLU_M) - COMPLEX*16 VL(1,1),VR(1,1) +CKMD COMPLEX*16 VL(1,1),VR(1,1) C - DOUBLE PRECISION RWORK(2*LINMAX*NATCLU_M) +CKMD DOUBLE PRECISION RWORK(2*LINMAX*NATCLU_M) C REAL*8 PI,ATTKJ,GNT(0:N_GAUNT),XKJ,YKJ,ZKJ,RKJ,ZDKJ,KRKJ C @@ -64,6 +68,8 @@ C C Construction of the multiple scattering kernel matrix G_o T. C Elements are stored using a linear index LINJ C representing (J,LJ) +CKMD + SM = CMPLX(0.0D0, 0.0D0) C JLIN=0 DO JTYP=1,N_PROT @@ -139,16 +145,33 @@ C ENDDO C N_DIM=LINMAX*NATCLU_M +C + IF (I_REN.gt.0) THEN +C +CKMD Renormalize the matrix SM +C + CALL RENORM_MATRIX(JLIN,SM,N_DIM) +C +CKMD SM now contains the renormalized matrix +C + END IF C C Eigenvalues of the kernel multiple scattering matrix SM C - CALL ZGEEV('N','N',JLIN,SM,N_DIM,W,VL,1,VR,1,WORK,34*N_DIM,RWORK, - &INFO) - IF(INFO.NE.0) THEN - WRITE(IUO1,*) ' ' - WRITE(IUO1,*) ' ---> WORK(1),INFO =',WORK(1),INFO - WRITE(IUO1,*) ' ' - ENDIF +CKMDC CALL ZGEEV('N','N',JLIN,SM,N_DIM,W,VL,1,VR,1,WORK,32*N_DIM,RWORK, +CKMD LWORK = 32*N_DIM +CKMD CALL ZGEEV('N','N',JLIN,SM,N_DIM,W,VL,1,VR,1,WORK,LWORK, +CKMD &RWORK,INFO) +CKMD + CALL DIAG_MAT(JLIN,SM,N_DIM,W,INFO) +CKMD +CKMD SM has been overwritten here +C +CKMD IF(INFO.NE.0) THEN +CKMD WRITE(IUO1,*) ' ' +CKMD WRITE(IUO1,*) ' ---> WORK(1),INFO =',WORK(1),INFO +CKMD WRITE(IUO1,*) ' ' +CKMD ENDIF C N_EIG=0 C @@ -182,6 +205,10 @@ C CALL ORDRE(JLIN,W1,NFIN,W2) C C +CKMD + WRITE(IUO1,10) + WRITE(IUO1,12) JLIN +CKMD WRITE(IUO1,10) WRITE(IUO1,10) WRITE(IUO1,15) W2(1) @@ -213,8 +240,19 @@ C ENDDO WRITE(IUO1,10) WRITE(IUO1,10) - WRITE(IUO1,45) W2(1) - WRITE(IUO2,*) E_KIN,W2(1) +CKMD + IF (I_REN.NE.0) THEN + WRITE(IUO1,46) REN_R, REN_I + WRITE(IUO1,47) W2(1) + ELSE + WRITE(IUO1,45) W2(1) + ENDIF +CKMD + IF (I_REN.NE.0) THEN + WRITE(IUO2,*) E_KIN,W2(1),REN_R,REN_I + ELSE + WRITE(IUO2,*) E_KIN,W2(1) + ENDIF IF(N_EIG.EQ.0) THEN WRITE(IUO1,50) ELSE @@ -226,9 +264,13 @@ C C RETURN C - 5 FORMAT(/,11X,'----------------- EIGENVALUE ANALYSIS ','--------- - &--------') +CKMD + 5 FORMAT(/,11X,'----------------- EIGENVALUE ANALYSIS ', + &'-----------------') 10 FORMAT(11X,'-',54X,'-') +CKMD + 12 FORMAT(11X,'-',14X,'MATRIX DIMENSION : ',I8,13X,'-') +CKMD 15 FORMAT(11X,'-',14X,'MAXIMUM MODULUS : ',F9.6,13X,'-') 20 FORMAT(11X,'-',14X,'MINIMUM MODULUS : ',F9.6,13X,'-') 25 FORMAT(11X,'-',6X,'1 EIGENVALUE IS > 1 ON A TOTAL OF ',I8,6X,'-') @@ -238,12 +280,18 @@ C 40 FORMAT(11X,'-',6X,F7.4,2X,F7.4,2X,F7.4,2X,F7.4,2X,F7.4,5X,'-') 45 FORMAT(11X,'-',5X,'SPECTRAL RADIUS OF THE KERNEL MATRIX :',F6.3, &5X,'-') +CKMD + 46 FORMAT(11X,'-',16X,'OMEGA = (',F6.3,',',F6.3,')',15X,'-') + 47 FORMAT(11X,'-',2X,'SPECTRAL RADIUS OF THE RENORMALIZED MATRIX: ', + &F6.3,2X,'-') +CKMD 50 FORMAT(11X,'-',5X,'---> THE MULTIPLE SCATTERING SERIES ', &'CONVERGES',4X,'-') 55 FORMAT(11X,'-',10X,'---> NO CONVERGENCE OF THE MULTIPLE',9X,'-',/ &,11X,'-',18X,'SCATTERING SERIES',19X,'-') - 60 FORMAT(11X,'----------------------------------------','---------- - &------',/) +CKMD + 60 FORMAT(11X,'----------------------------------------', + &'----------------',/) 65 FORMAT(11X,'-',5X,' LABEL OF LARGEST EIGENVALUE : ',I5,8X,'- &') 70 FORMAT(11X,'-',5X,' LARGEST EIGENVALUE : ','(',F6.3,',',F6.3, diff --git a/src/msspec/spec/fortran/eig/common/renormalization.f b/src/msspec/spec/fortran/eig/common/renormalization.f new file mode 100644 index 0000000..1ee8540 --- /dev/null +++ b/src/msspec/spec/fortran/eig/common/renormalization.f @@ -0,0 +1,140 @@ +c +c======================================================================= +c + subroutine renorm_matrix (n, a, lda) +c +c This subroutine computes the renormalized matrices square matrices +c B_n : G_n, Sigma_n, Z_n, Pi_1. +c +c The general renormalization scheme is given by: +c +c (I - A)^{-1} = (I - M)^{-1} N +c +c where matrix N is given by: +c +c I_REN = 1 : N = REN2 * I with REN2 = REN**N_REN +c = 2 : N = REN2 * I with REN2 = (ONEC-REN**(N_REN+1))/(DFLOAT(N_REN+1)*(ONEC-REN)) +c = 3 : N = REN2 * I with REN2 = -(REN-ONEC)**(N_REN+1) +c = 4 : N = I + REN * A +c +c +c Input parameters: +c +c * N : size of A +c * A : original matrix +c * A2 : A * A +c +c Input parameters: +c +c * A : renormalized matrix +c +c +c COMMON /RENORM/: +c +c I_REN = 1 : renormalization in terms of the B_n = G_n matrices (n : N_REN) +c = 2 : renormalization in terms of the B_n = Sigma_n matrices +c = 3 : renormalization in terms of the B_n = Z_n matrices +c = 4 : renormalization in terms of the B_n = Pi_1 matrix +c +c N_REN = n +c +c REN = REN_R+IC*REN_I +c +c +c Using the renormalization coefficient REN = REN_R + i REN_I, they +c are defined as +c +c I_REN = 1-3 : (I - A)^{-1} = REN2 * (I - B_n)^{-1} +c +c I_REN = 4 : (I - A)^{-1} = (I - B_n)^{-1} * (I + REN * A) +c +c which in turn implies +c +c I_REN = 1-3 : B_n = (1 - REN) * I + REN * A +c +c I_REN = 4 : B_n = I - (1 - REN) * A - REN * A2 +c +c +c Author : D. Sébilleau +c +c Last modified : 23 Apr 2019 +c +c This version: Kevin Dunseath, 9 December 2019 +c + use renorm_mod, only: i_ren, n_ren, ren_r, ren_i +c + implicit none +c + integer, intent(in) :: n, lda + complex*16, intent(inout) :: a(lda,*) +c +c Local variables +c + complex*16, parameter :: zero = (0.0d0,0.0d0) + complex*16, parameter :: onec = (1.0d0,0.0d0) + complex*16, parameter :: ic = (0.0d0,1.0d0) +c + integer :: i, j + complex*16 :: ren, ren2 +c + complex*16, allocatable :: a2(:,:) +c +c + ren = dble(ren_r) + ic*dble(ren_i) +c +c Computing the modified renormalization parameter REN2 (g_n,s_n,zeta_n) +c + select case (i_ren) + case (1) +c +c.....(g_n,G_n) renormalization: g_n = omega^n +c + ren2 = ren**n_ren +c + case (2) +c +c.....(s_{n},Sigma_n) renormalization: +c + if (abs(onec-ren).lt.1.0d-10) then + ren2 = onec + else + ren2 = (onec-ren**(n_ren+1))/(dfloat(n_ren+1)*(onec-ren)) + end if +c + case (3) +c +c.....(zeta_{n},Z_n) renormalization +c + ren2 = -(ren-onec)**(n_ren+1) +c + case (4) +c + ren2 = ren +c + end select +c +c Calculation of the renormalized matrix +c + if (i_ren.le.3) then + do j=1,n + do i=1,n + a(i,j) = ren2*a(i,j) + end do + a(j,j) = a(j,j) + (onec-ren2) + end do + else if (i_ren.eq.4) then + allocate(a2(n,n)) + call zgemm('n','n',n,n,n,onec,a,lda,a,lda,zero,a2,n) + do j=1,n + do i=1,n + a(i,j) = (onec-ren2)*a(i,j) + ren2*a2(i,j) + end do + end do + deallocate(a2) + end if +c + return + end +c +c======================================================================= +c diff --git a/src/msspec/spec/fortran/eig/mi/do_main.f b/src/msspec/spec/fortran/eig/mi/do_main.f index 12d6d13..3412c66 100644 --- a/src/msspec/spec/fortran/eig/mi/do_main.f +++ b/src/msspec/spec/fortran/eig/mi/do_main.f @@ -392,7 +392,7 @@ C 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 + IF((LE_MIN.NE.LE_MIN1).OR.(LE_MAX.NE.LE_MAX1)) GOTO & 610 ELSE LI_C2=0 @@ -435,7 +435,7 @@ C 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))) + IF((ITL_A.EQ.0).AND.((NATR_A.NE.NAT2_A).OR.(NER_A.NE.NE))) & GOTO 182 C C.......... DL generated by MUFPOT and RHOR given .......... @@ -651,7 +651,7 @@ C DIST12(JA1,JA2)=SQRT((COORD(1,JA1)-COORD(1,JA2))**2+( & COORD(2,JA1)-COORD(2,JA2))**2+(COORD(3,JA1)-COORD(3,JA2))** & 2) - IF((JA2.GT.JA1).AND.(DIST12(JA1,JA2).LT.0.001)) GOTO + IF((JA2.GT.JA1).AND.(DIST12(JA1,JA2).LT.0.001)) GOTO & 895 ENDDO ENDDO @@ -1231,7 +1231,8 @@ c ENDIF C C! IF((ISOM.NE.0).OR.(NFICHLEC.EQ.1)) CLOSE(IUO1) IF(ISOM.NE.0) CLOSE(IUO2) - STOP +CKMD STOP + return C 1 WRITE(IUO1,60) STOP @@ -1313,50 +1314,50 @@ C 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 ', I2,' IS + 34 FORMAT(//,2X,'PLANE No ',I3,3X,'THE ABSORBER OF TYPE ', I2,' IS &POSITIONED AT (',F7.3,',',F7.3,',',F7.3,')') - 35 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL + 35 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL &PHOTOELECTRON DIFFRACTION CALCULATION #####', '#####',/////) - 36 FORMAT(/////,'########## BEGINNING ', 'OF THE + 36 FORMAT(/////,'########## BEGINNING ', 'OF THE &EXAFS CALCULATION ##########',/////) - 37 FORMAT(/////,'++++++++++++++++++++', ' NUMBERING OF THE + 37 FORMAT(/////,'++++++++++++++++++++', ' NUMBERING OF THE &ATOMS GENERATED +++++++++++++++++++') 38 FORMAT(///,30X,'TRANSLATION LEVEL : ',I2,///) - 39 FORMAT(///,'++++++++++++++++++++++++++++++++++++++++++++++++', + 39 FORMAT(///,'++++++++++++++++++++++++++++++++++++++++++++++++', & '++++++++++++++++++++++++++++++++',/////) - 40 FORMAT(/////,'======================', ' CONTENTS OF THE + 40 FORMAT(/////,'======================', ' CONTENTS OF THE &REDUCED CLUSTER ======================',///) 41 FORMAT(///,'==================================================== &','============================',/////) 43 FORMAT(14X,'TH_LIGHT = ',F6.2,' DEGREES',5X,'PHI_LIGHT = ',F6.2, &' DEGREES') - 44 FORMAT(/////,'########## BEGINNING ', 'OF THE POLAR + 44 FORMAT(/////,'########## BEGINNING ', 'OF THE POLAR &PHOTOELECTRON DIFFRACTION CALCULATION #####', '#####',/////) - 45 FORMAT(14X,' (WHEN THE DETECTOR IS ALONG ','THE NORMAL TO THE + 45 FORMAT(14X,' (WHEN THE DETECTOR IS ALONG ','THE NORMAL TO THE &SURFACE)') - 49 FORMAT(/////,'########## END OF THE ', 'POLAR PHOTOELECTRON + 49 FORMAT(/////,'########## END OF THE ', 'POLAR PHOTOELECTRON &DIFFRACTION CALCULATION ##########') 50 FORMAT(///,22X,'THE CLUSTER IS COMPOSED OF ',I2,' PLANES :') - 51 FORMAT(/////,'########## END OF THE ', 'EXAFS + 51 FORMAT(/////,'########## END OF THE ', 'EXAFS &CALCULATION ##########') - 52 FORMAT(/////,'########## END OF THE ', 'AZIMUTHAL PHOTOELECTRON + 52 FORMAT(/////,'########## END OF THE ', 'AZIMUTHAL PHOTOELECTRON &DIFFRACTION CALCULATION #####','#####') 57 FORMAT(///,27X,'CALCULATION OF THE SCATTERING FACTOR DONE') - 58 FORMAT(/////,'########## BEGINNING ', 'OF THE FINE + 58 FORMAT(/////,'########## BEGINNING ', 'OF THE FINE &STRUCTURE OSCILLATIONS CALCULATION #####', '#####',/////) - 59 FORMAT(/////,'########## END OF THE ', 'FINE STRUCTURE + 59 FORMAT(/////,'########## END OF THE ', 'FINE STRUCTURE &OSCILLATIONS CALCULATION #####','#####') 60 FORMAT(///,'<<<<<<<<<< (NAT,NE,NEMET) > (NATP_M,NE_M,','NEMET_M) & - CHECK THE DIMENSIONING >>>>>>>>>>') - 61 FORMAT(///,22X,' <<<<<<<<<< THIS STRUCTURE DOES NOT EXIST ', + 61 FORMAT(///,22X,' <<<<<<<<<< THIS STRUCTURE DOES NOT EXIST ', &' >>>>>>>>>>') 64 FORMAT(///,4X,' <<<<<<<<<< NIV IS TOO SMALL, THE REDUCED ', &'CLUSTER HAS NOT CONVERGED YET >>>>>>>>>>') 65 FORMAT(///,4X,' <<<<<<<<<< ONLY ONE OF THE VALUES IPHI,ITHETA ', & 'ET IE CAN BE EQUAL TO 1 >>>>>>>>>>') - 75 FORMAT(///,8X,' <<<<<<<<<< CHANGE THE DIMENSIONING OF PCREL ', + 75 FORMAT(///,8X,' <<<<<<<<<< CHANGE THE DIMENSIONING OF PCREL ', & 'IN MAIN ET READ_DATA >>>>>>>>>>') - 79 FORMAT(//,18X,'INITIAL STATE L = ',I1,5X,'FINAL STATES L = ', + 79 FORMAT(//,18X,'INITIAL STATE L = ',I1,5X,'FINAL STATES L = ', & I1,',',I1,/) 80 FORMAT(15X,'(SPIN-ORBIT COMPONENT OF THE INITIAL CORE STATE : ', &A3,')',//) @@ -1372,14 +1373,14 @@ C 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, ' IS + 94 FORMAT(//,2X,'PLANE No ',I3,3X,'NO ABSORBER OF TYPE ',I2, ' IS &PRESENT IN THIS PLANE') 95 FORMAT(////,31X,'AUGER LINE :',A6,//) 97 FORMAT(///,19X,'(PLANE WAVES MULTIPLE SCATTERING - ORDER ',I1,') &') 98 FORMAT(///,17X,'(SPHERICAL WAVES MULTIPLE SCATTERING - ORDER ', &I1,')') - 100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE',' + 100 FORMAT(///,8X,'<<<<<<<<<< WRONG NAME FOR THE INITIAL STATE',' &>>>>>>>>>>') 101 FORMAT(24X,I3,24X,I3) 102 FORMAT(A1) @@ -1405,7 +1406,7 @@ C &5,')') 117 FORMAT(12X,I2,5X,I2) 118 FORMAT(/,37X,'AUGER ELECTRON DIFFRACTION',/) - 119 FORMAT(10X,'LE = ',I2,11X,'DIRECT INTEGRAL',8X,'EXCHANGE + 119 FORMAT(10X,'LE = ',I2,11X,'DIRECT INTEGRAL',8X,'EXCHANGE &INTEGRAL') 120 FORMAT(///,15X,'(SPHERICAL WAVES MULTIPLE SCATTERING - MATRIX ', &'INVERSION)') @@ -1422,39 +1423,39 @@ C &'AND RADIAL MATRIX ELEMENTS FILES >>>>>>>>>>') 185 FORMAT(///,'<<<<<<<<<< LMAX > NL_M-1 IN THE PHASE SHIFTS ', &'FILE >>>>>>>>>>') - 234 FORMAT(' -----> TEST CALCULATION : NO EXCITATION ','MATRIX + 234 FORMAT(' -----> TEST CALCULATION : NO EXCITATION ','MATRIX &ELEMENTS TAKEN INTO ACCOUNT <-----',///) - 235 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL + 235 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL &AUGER DIFFRACTION CALCULATION #####', '#####',/////) - 236 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL + 236 FORMAT(/////,'########## BEGINNING ', 'OF THE AZIMUTHAL &APECS DIFFRACTION CALCULATION #####', '#####',/////) - 237 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL AUGER + 237 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL AUGER &DIFFRACTION CALCULATION #####', '#####',/////) - 238 FORMAT(/////,6X,'########## END ', 'OF THE POLAR AUGER + 238 FORMAT(/////,6X,'########## END ', 'OF THE POLAR AUGER &DIFFRACTION CALCULATION #####', '#####',/////) - 239 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL APECS + 239 FORMAT(/////,'########## END ', 'OF THE AZIMUTHAL APECS &DIFFRACTION CALCULATION #####', '#####',/////) - 240 FORMAT(/////,6X,'########## END ', 'OF THE POLAR APECS + 240 FORMAT(/////,6X,'########## END ', 'OF THE POLAR APECS &DIFFRACTION CALCULATION #####', '#####',/////) - 244 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR AUGER + 244 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR AUGER &DIFFRACTION CALCULATION #####', '#####',/////) - 245 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR APECS + 245 FORMAT(/////,6X,'########## BEGINNING ', 'OF THE POLAR APECS &DIFFRACTION CALCULATION #####', '#####',/////) - 246 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE + 246 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE &PHOTOELECTRON DIFFRACTION CALCULATION ','##########',/////) - 247 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE + 247 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE &AUGER DIFFRACTION CALCULATION ', '##########',/////) - 248 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE + 248 FORMAT(/////,'########## BEGINNING ', 'OF THE FULL ANGLE &APECS DIFFRACTION CALCULATION ', '##########',/////) - 249 FORMAT(/////,'########## END OF THE ', 'FULL ANGLE PHOTOELECTRON + 249 FORMAT(/////,'########## END OF THE ', 'FULL ANGLE PHOTOELECTRON &DIFFRACTION CALCULATION #####','#####') - 250 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE AUGER + 250 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE AUGER &DIFFRACTION CALCULATION #####', '#####',/////) - 251 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE APECS + 251 FORMAT(/////,'########## END ', 'OF THE FULL ANGLE APECS &DIFFRACTION CALCULATION #####', '#####',/////) - 252 FORMAT(/////,'########## BEGINNING ', 'OF THE MULTIPLE + 252 FORMAT(/////,'########## BEGINNING ', 'OF THE MULTIPLE &SCATTERING EIGENVALUE CALCULATION #####', '#####',/////) - 253 FORMAT(/////,'########## END ', 'OF THE MULTIPLE SCATTERING + 253 FORMAT(/////,'########## END ', 'OF THE MULTIPLE SCATTERING &EIGENVALUE CALCULATION #####', '#####',/////) 334 FORMAT(24X,'+ COMPLEX POTENTIAL CALCULATION +') 335 FORMAT(24X,'+ STANDARD +') @@ -1472,19 +1473,19 @@ C &',F8.5,',',F8.5,')',/,56X,'(',F8.5,',',F8.5,')') 445 FORMAT(12X,'PHASE SHIFT FOR THE ABSORBER OF TYPE ',I2,' : (',F8. &5,',',F8.5,')') - 505 FORMAT(///,'<<<<<<<<<< LI IS LARGER THAN LI_M - ','CHECK THE + 505 FORMAT(///,'<<<<<<<<<< LI IS LARGER THAN LI_M - ','CHECK THE &DIMENSIONING >>>>>>>>>>') 511 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT ', - &'CONSISTENT WITH THE NUMBER OF ATOMS READ FROM UNIT ',I2,' + &'CONSISTENT WITH THE NUMBER OF ATOMS READ FROM UNIT ',I2,' &>>>>>>>>>>') 515 FORMAT(///,'<<<<<<<<<< INCOMPATIBILITY BETWEEN THE VALUES OF ', &'NAT IN THE DATA AND CLUSTER FILES >>>>>>>>>>') 517 FORMAT(///,'<<<<<<<<<< THERE ARE MISSING VALUES FOR THFWD AND ', &'IBWD >>>>>>>>>>') - 519 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT',' - &CONSISTENT WITH THE NUMBER OF ATOMS GENERATED BY THE ','CODE + 519 FORMAT(///,'<<<<<<<<<< NATCLU_M IN THE .inc FILE IS NOT',' + &CONSISTENT WITH THE NUMBER OF ATOMS GENERATED BY THE ','CODE &>>>>>>>>>>') - 521 FORMAT(///,'<<<<<<<<<< SPIN-ORBIT COMPONENT NOT CONSISTENT + 521 FORMAT(///,'<<<<<<<<<< SPIN-ORBIT COMPONENT NOT CONSISTENT &WITH',' THE VALUE OF LI >>>>>>>>>>') 530 FORMAT(3X,F9.4,3X,F9.4,3X,F9.4) 535 FORMAT(29X,F8.5,1X,F8.5) @@ -1502,29 +1503,29 @@ C 558 FORMAT(/////,18X,'CONTENTS OF THE CLUSTER READ FROM UNIT ',I2,' : & ',/,20X,'READ IN ',A30,//,15X,'No',13X,'(X,Y,Z)',10X,'CLASS',1X, &'ATOM',/) - 559 FORMAT(/////,25X,'CONTENTS OF THE CLUSTER GENERATED : ',//,14X,' + 559 FORMAT(/////,25X,'CONTENTS OF THE CLUSTER GENERATED : ',//,14X,' &No ',10X,'COORDINATES',9X,'TYPE',2X,'SNo',2X,'SYM',/) - 560 FORMAT(////,12X,'MAXIMAL VALUES OF L FOR THE ',I3,' PROTOTYPICAL + 560 FORMAT(////,12X,'MAXIMAL VALUES OF L FOR THE ',I3,' PROTOTYPICAL &ATOMS : ',//) - 561 FORMAT(////,18X,'MAXIMAL VALUE OF L FOR THE ','PROTOTYPICAL ATOM + 561 FORMAT(////,18X,'MAXIMAL VALUE OF L FOR THE ','PROTOTYPICAL ATOM &: ',//) 562 FORMAT(///,'oooooooooooooooo',12X,'END OF THE INPUT DATA FILE', &13X,'oooooooooooooooo',///) 563 FORMAT(//,20X,'ENERGY POINT No ',I3,' :',/) 571 FORMAT(///,'<<<<<<<<<< THE NUMBER OF LINES ATBAS DOES NOT ', &'CORRESPOND TO NAT >>>>>>>>>>') - 581 FORMAT(///,'<<<<<<<<<< LI OR IMOD NOT CONSISTENT BETWEEN ','PHD + 581 FORMAT(///,'<<<<<<<<<< LI OR IMOD NOT CONSISTENT BETWEEN ','PHD &AND AED FOR COINCIDENCE CALCULATION >>>>>>>>>>') - 591 FORMAT(///,'<<<<<<<<<< THE EXTERNAL DIRECTIONS FILE IS ','NOT + 591 FORMAT(///,'<<<<<<<<<< THE EXTERNAL DIRECTIONS FILE IS ','NOT &CONSISTENT WITH THE INPUT DATA FILE >>>>>>>>>>') 601 FORMAT(///,'<<<<<<<<<< NO_ST_M IS TOO SMALL IN THE .inc FILE ', &'>>>>>>>>>>',//) - 603 FORMAT(///,'<<<<<<<<<< NSPIN_M OR NSPIN2_M IS TOO SMALL IN THE + 603 FORMAT(///,'<<<<<<<<<< NSPIN_M OR NSPIN2_M IS TOO SMALL IN THE &','.inc FILE >>>>>>>>>>',//) 605 FORMAT(///,'<<<<<<<<<< NT_M IS TOO SMALL IN THE .inc FILE ', &'>>>>>>>>>>',//) - 607 FORMAT(///,'<<<<<<<<<< THE INITIAL STATE LI IN THE INPUT DATA - &','FILE IS DIFFERENT FROM THAT IN THE RADIAL MATRIX ','ELEMENTS + 607 FORMAT(///,'<<<<<<<<<< THE INITIAL STATE LI IN THE INPUT DATA + &','FILE IS DIFFERENT FROM THAT IN THE RADIAL MATRIX ','ELEMENTS &FILE >>>>>>>>>>',//) 609 FORMAT(///,'<<<<<<<<<< THE TWO TL FILE ARE NOT COMPATIBLE ', &'>>>>>>>>>>',//) @@ -1537,21 +1538,21 @@ C &'THE DIMENSIONNING FILE >>>>>>>>>>',//) 621 FORMAT(///,'<<<<<<<<<< LI_M SHOULD BE AT LEAST ',I3,' IN ', &'THE DIMENSIONNING FILE >>>>>>>>>>',//) - 631 FORMAT(///,'<<<<<<<<<< EXCURSIONS OF ANGLES SHOULD ',' BE - &IDENTICAL >>>>>>>>>>',/,'<<<<<<<<<< ','FOR BOTH + 631 FORMAT(///,'<<<<<<<<<< EXCURSIONS OF ANGLES SHOULD ',' BE + &IDENTICAL >>>>>>>>>>',/,'<<<<<<<<<< ','FOR BOTH &ELECTRONS IN CLUSTER ROTATION MODE',' >>>>>>>>>>',//) 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,' + 782 FORMAT(/////,22X,'THE CLUSTER GENERATED CONSISTS OF : ',I4,' &ATOMS') - 889 FORMAT(/////,'<<<<<<<<<< DECREASE NIV OR INCREASE',' NATCLU_M + 889 FORMAT(/////,'<<<<<<<<<< DECREASE NIV OR INCREASE',' NATCLU_M &>>>>>>>>>>') 891 FORMAT(/////,'<<<<<<<<<< WRONG NAME FOR THE COORDINATES ''', &'UNITS >>>>>>>>>>') - 896 FORMAT(///,10X,'<<<<<<<<<< ERROR IN THE COORDINATES OF THE',' - &ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4,' AND ',I4,' + 896 FORMAT(///,10X,'<<<<<<<<<< ERROR IN THE COORDINATES OF THE',' + &ATOMS >>>>>>>>>>',/,10X,'<<<<<<<<<< ATOMS ',I4,' AND ',I4,' &ARE IDENTICAL >>>>>>>>>>') C END