/* calpar.f -- translated by f2c (version 19950314). You must link the resulting object file with the libraries: -lF77 -lI77 -lm (in that order) */ #include "f2c.h" /* Common Block Declarations */ struct { doublereal uss[107], upp[107], udd[107]; } onelec_; #define onelec_1 onelec_ struct { doublereal eisol[107], eheat[107]; } atomic_; #define atomic_1 atomic_ struct { doublereal alp[107]; } alpha_; #define alpha_1 alpha_ struct { doublereal zs[107], zp[107], zd[107]; } expont_; #define expont_1 expont_ struct { doublereal fn1[107], fn2[107]; } gauss_; #define gauss_1 gauss_ struct { doublereal betas[107], betap[107], betad[107]; } betas_; #define betas_1 betas_ struct { doublereal gss[107], gsp[107], gpp[107], gp2[107], hsp[107], gsd[107], gpd[107], gdd[107]; } twoele_; #define twoele_1 twoele_ struct { doublereal guess1[1070] /* was [107][10] */, guess2[1070] /* was [107][10] */, guess3[1070] /* was [107][10] */; } ideas_; #define ideas_1 ideas_ struct { doublereal ussm[107], uppm[107], uddm[107], zsm[107], zpm[107], zdm[107], betasm[107], betapm[107], betadm[107], alpm[107], eisolm[107], ddm[107], qqm[107], amm[107], adm[107], aqm[107], gssm[107], gspm[ 107], gppm[107], gp2m[107], hspm[107], polvom[107]; } mndo_; #define mndo_1 mndo_ struct { char keywrd[80]; } keywrd_; #define keywrd_1 keywrd_ struct { doublereal dd[107], qq[107], am[107], ad[107], aq[107]; } multip_; #define multip_1 multip_ /* Table of constant values */ static doublereal c_b3 = .3333333333333333; static doublereal c_b4 = .2; static integer c__1 = 1; /* Subroutine */ int calpar_(void) { /* Initialized data */ static integer nspqn[107] = { 1,1,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,4,4,4,4, 4,4,4,4,4,4,4,4,4,4,4,4,4,4,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,6, 6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,0,0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 }; static doublereal gsdc[107] = { 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,2.,4.,6.,5.,10.,12.,14.,16.,10.,0.,0.,0.,0.,0., 0.,0.,0.,0.,2.,4.,4.,5.,6.,7.,8.,0.,10.,0.,0.,0.,0.,0.,0.,0.,0., 0.,2.,0.,0.,0.,0.,0.,0.,2.,0.,0.,0.,0.,0.,0.,2.,4.,6.,8.,10.,12., 14.,9.,10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0. }; static doublereal gddc[107] = { 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,1.,3.,10.,10.,15.,21.,28.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,1.,6.,10.,15.,21.,28.,45.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,1.,3.,6.,10., 15.,21.,36.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. }; static doublereal ussc[107] = { 1.,0.,1.,2.,2.,2.,2.,2.,2.,0.,1.,2.,2.,2., 2.,2.,2.,0.,1.,2.,2.,2.,2.,1.,2.,2.,2.,2.,1.,2.,2.,2.,2.,2.,2.,0., 1.,2.,2.,2.,1.,1.,2.,1.,1.,0.,1.,2.,2.,2.,2.,2.,2.,0.,1.,2.,2.,2., 2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,2.,1.,1.,2., 2.,2.,2.,2.,2.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0. }; static doublereal uppc[107] = { 0.,0.,0.,0.,1.,2.,3.,4.,5.,6.,0.,0.,1.,2., 3.,4.,5.,6.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,1.,2.,3.,4.,5.,6., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,1.,2.,3.,4.,5.,6.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 1.,2.,3.,4.,5.,6.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0. }; static doublereal uddc[107] = { 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,1.,2.,3.,5.,5.,6.,7.,8.,10.,10.,0.,0.,0.,0.,0., 0.,0.,0.,1.,2.,4.,5.,5.,7.,8.,10.,10.,10.,0.,0.,0.,0.,0.,0.,0.,0., 1.,0.,0.,0.,0.,0.,0.,1.,0.,0.,0.,0.,0.,0.,1.,2.,3.,4.,5.,6.,7.,9., 10.,10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0. }; static doublereal gssc[107] = { 0.,0.,0.,1.,1.,1.,1.,1.,1.,0.,0.,1.,1.,1., 1.,1.,1.,0.,0.,1.,1.,1.,1.,0.,1.,1.,1.,1.,0.,1.,1.,1.,1.,1.,1.,0., 0.,1.,1.,1.,0.,0.,0.,0.,0.,0.,0.,1.,1.,1.,1.,1.,1.,0.,0.,1.,1.,1., 1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1.,1., 1.,1.,1.,1.,1.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0. }; static doublereal gspc[107] = { 0.,0.,0.,0.,2.,4.,6.,8.,10.,0.,0.,0.,2., 4.,6.,8.,10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,2.,4.,6.,8., 10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,2.,4.,6.,8.,10.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,2.,4.,6.,8.,10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0. }; static doublereal hspc[107] = { 0.,0.,0.,0.,-1.,-2.,-3.,-4.,-5.,0.,0.,0., -1.,-2.,-3.,-4.,-5.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-1., -2.,-3.,-4.,-5.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-1.,-2., -3.,-4.,-5.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,-1.,-2.,-3.,-4.,-5.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. }; static doublereal gp2c[107] = { 0.,0.,0.,0.,0.,1.5,4.5,6.5,10.,0.,0.,0., 0.,1.5,4.5,6.5,10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,1.5, 4.5,6.5,10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,1.5,4.5,6.5, 10.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,1.5,4.5,6.5,10.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. }; static doublereal gppc[107] = { 0.,0.,0.,0.,0.,-.5,-1.5,-.5,0.,0.,0.,0., 0.,-.5,-1.5,-.5,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-.5, -1.5,-.5,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-.5,-1.5, -.5,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,-.5,-1.5,-.5,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. }; /* Format strings */ static char fmt_50[] = "(\002 \002,1x,\002OUTPUT INCLUDES DEBUG INFORMAT" "ION\002,//)"; /* System generated locals */ integer i__1; doublereal d__1, d__2, d__3, d__4; /* Builtin functions */ double pow_dd(doublereal *, doublereal *), sqrt(doublereal); integer i_indx(char *, char *, ftnlen, ftnlen), s_wsfe(cilist *), e_wsfe( void), do_fio(integer *, char *, ftnlen); /* Local variables */ static integer jmax, i, j; static doublereal p, d1, d2, d3, p2, q1, p4, q2, q3, df, qf, qn, hpp, gqq, gdd1, hpp1, hpp2, hsp1, hsp2; /* Fortran I/O blocks */ static cilist io___34 = { 0, 6, 0, fmt_50, 0 }; static cilist io___35 = { 0, 6, 0, "('C',20X,'DATA FOR ELEMENT',I3)", 0 }; static cilist io___36 = { 0, 6, 0, "(6X,'DATA USS (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___37 = { 0, 6, 0, "(6X,'DATA UPP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___38 = { 0, 6, 0, "(6X,'DATA UDD (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___39 = { 0, 6, 0, "(6X,'DATA BETAS (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___40 = { 0, 6, 0, "(6X,'DATA BETAP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___41 = { 0, 6, 0, "(6X,'DATA BETAD (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___42 = { 0, 6, 0, "(6X,'DATA ZS (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___43 = { 0, 6, 0, "(6X,'DATA ZP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___44 = { 0, 6, 0, "(6X,'DATA ZD (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___45 = { 0, 6, 0, "(6X,'DATA ALP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___46 = { 0, 6, 0, "(6X,'DATA EISOL (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___47 = { 0, 6, 0, "(6X,'DATA GSS (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___48 = { 0, 6, 0, "(6X,'DATA GSP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___49 = { 0, 6, 0, "(6X,'DATA GPP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___50 = { 0, 6, 0, "(6X,'DATA GP2 (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___51 = { 0, 6, 0, "(6X,'DATA HSP (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___52 = { 0, 6, 0, "(6X,'DATA DD (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___53 = { 0, 6, 0, "(6X,'DATA QQ (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___54 = { 0, 6, 0, "(6X,'DATA AM (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___55 = { 0, 6, 0, "(6X,'DATA AD (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___56 = { 0, 6, 0, "(6X,'DATA AQ (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___57 = { 0, 6, 0, "(6X,'DATA FN1 (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___58 = { 0, 6, 0, "(6X,'DATA FN2 (',I3,')/',F16.7,'D0" "/')", 0 }; static cilist io___59 = { 0, 6, 0, "(6X,'DATA GUESS1(',I3,',',I1,')/', " " F16.7,'D0/')", 0 }; static cilist io___60 = { 0, 6, 0, "(6X,'DATA GUESS2(',I3,',',I1,')/', " " F16.7,'D0/')", 0 }; static cilist io___61 = { 0, 6, 0, "(6X,'DATA GUESS3(',I3,',',I1,')/', " " F16.7,'D0/')", 0 }; /* THE CONTINUATION LINES INDICATE THE PRINCIPAL QUANTUM NUMBER. */ /* The DATA block shown above is derived from the ground-state atomic */ /* configuration of the elements. In checking it, pay careful attention */ /* to the actual ground-state configuration. Note also that there are no */ /* configurations which have both p and d electrons in the valence shell */ /* SET SCALING PARAMETER. */ p = 2.; p2 = p * p; /* Computing 4th power */ d__1 = p, d__1 *= d__1; p4 = d__1 * d__1; for (i = 2; i <= 98; ++i) { if (expont_1.zp[i - 1] < 1e-4 && expont_1.zs[i - 1] < 1e-4) { goto L30; } /* ****************************************************************** *** */ /* CONSTRAINTS ON THE POSSIBLE VALUES OF PARAMETERS */ /* ****************************************************************** *** */ if (expont_1.zp[i - 1] < .3) { expont_1.zp[i - 1] = .3; } /* PUT IN ANY CONSTRAINTS AT THIS POINT */ /* ****************************************************************** *** */ hpp = (twoele_1.gpp[i - 1] - twoele_1.gp2[i - 1]) * .5; hpp = max(.1,hpp); /* Computing MAX */ d__1 = 1e-7, d__2 = twoele_1.hsp[i - 1]; twoele_1.hsp[i - 1] = max(d__1,d__2); atomic_1.eisol[i - 1] = onelec_1.uss[i - 1] * ussc[i - 1] + onelec_1.upp[i - 1] * uppc[i - 1] + onelec_1.udd[i - 1] * uddc[i - 1] + twoele_1.gss[i - 1] * gssc[i - 1] + twoele_1.gpp[i - 1] * gppc[i - 1] + twoele_1.gsp[i - 1] * gspc[i - 1] + twoele_1.gp2[i - 1] * gp2c[i - 1] + twoele_1.hsp[i - 1] * hspc[i - 1] + twoele_1.gsd[i - 1] * gsdc[i - 1] + twoele_1.gdd[i - 1] * gddc[i - 1]; qn = (doublereal) nspqn[i - 1]; d__1 = expont_1.zs[i - 1] * 4. * expont_1.zp[i - 1]; d__2 = qn + .5; d__3 = expont_1.zs[i - 1] + expont_1.zp[i - 1]; d__4 = qn * 2. + 2; multip_1.dd[i - 1] = (qn * 2. + 1) * pow_dd(&d__1, &d__2) / pow_dd(& d__3, &d__4) / sqrt(3.); mndo_1.ddm[i - 1] = multip_1.dd[i - 1]; multip_1.qq[i - 1] = sqrt((qn * 4. * qn + qn * 6. + 2.) / 20.) / expont_1.zp[i - 1]; mndo_1.qqm[i - 1] = multip_1.qq[i - 1]; /* CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS. */ jmax = 5; /* Computing 2nd power */ d__2 = multip_1.dd[i - 1]; d__1 = p2 * twoele_1.hsp[i - 1] / (d__2 * d__2 * 108.83999999999999f); gdd1 = pow_dd(&d__1, &c_b3); /* Computing 4th power */ d__2 = multip_1.qq[i - 1], d__2 *= d__2; d__1 = p4 * hpp / (d__2 * d__2 * 1306.0799999999997f); gqq = pow_dd(&d__1, &c_b4); d1 = gdd1; d2 = gdd1 + .04f; q1 = gqq; q2 = gqq + .04f; i__1 = jmax; for (j = 1; j <= i__1; ++j) { df = d2 - d1; /* Computing 2nd power */ d__1 = multip_1.dd[i - 1]; /* Computing 2nd power */ d__2 = d1; hsp1 = d1 * 2.f - 2.f / sqrt(d__1 * d__1 * 4.f + 1.f / (d__2 * d__2)); /* Computing 2nd power */ d__1 = multip_1.dd[i - 1]; /* Computing 2nd power */ d__2 = d2; hsp2 = d2 * 2.f - 2.f / sqrt(d__1 * d__1 * 4.f + 1.f / (d__2 * d__2)); hsp1 /= p2; hsp2 /= p2; d3 = d1 + df * (twoele_1.hsp[i - 1] / 27.21f - hsp1) / (hsp2 - hsp1); d1 = d2; d2 = d3; /* L10: */ } i__1 = jmax; for (j = 1; j <= i__1; ++j) { qf = q2 - q1; /* Computing 2nd power */ d__1 = multip_1.qq[i - 1]; /* Computing 2nd power */ d__2 = q1; /* Computing 2nd power */ d__3 = multip_1.qq[i - 1]; /* Computing 2nd power */ d__4 = q1; hpp1 = q1 * 4.f - 8.f / sqrt(d__1 * d__1 * 4.f + 1.f / (d__2 * d__2)) + 4.f / sqrt(d__3 * d__3 * 8.f + 1.f / (d__4 * d__4)); /* Computing 2nd power */ d__1 = multip_1.qq[i - 1]; /* Computing 2nd power */ d__2 = q2; /* Computing 2nd power */ d__3 = multip_1.qq[i - 1]; /* Computing 2nd power */ d__4 = q2; hpp2 = q2 * 4.f - 8.f / sqrt(d__1 * d__1 * 4.f + 1.f / (d__2 * d__2)) + 4.f / sqrt(d__3 * d__3 * 8.f + 1.f / (d__4 * d__4)); hpp1 /= p4; hpp2 /= p4; q3 = q1 + qf * (hpp / 27.21f - hpp1) / (hpp2 - hpp1); q1 = q2; q2 = q3; /* L20: */ } multip_1.am[i - 1] = twoele_1.gss[i - 1] / 27.21f; multip_1.ad[i - 1] = d2; multip_1.aq[i - 1] = q2; mndo_1.amm[i - 1] = multip_1.am[i - 1]; mndo_1.adm[i - 1] = multip_1.ad[i - 1]; mndo_1.aqm[i - 1] = multip_1.aq[i - 1]; L30: ; } atomic_1.eisol[0] = onelec_1.uss[0]; multip_1.am[0] = twoele_1.gss[0] / 27.21; multip_1.ad[0] = multip_1.am[0]; multip_1.aq[0] = multip_1.am[0]; mndo_1.amm[0] = multip_1.am[0]; mndo_1.adm[0] = multip_1.ad[0]; mndo_1.aqm[0] = multip_1.aq[0]; /* DEBUG PRINTING. */ /* THIS IS FORMATTED FOR DIRECT INSERTION INTO 'PARAM' */ if (i_indx(keywrd_1.keywrd, "DEP", 80L, 3L) == 0) { return 0; } s_wsfe(&io___34); e_wsfe(); for (i = 1; i <= 107; ++i) { if (expont_1.zs[i - 1] == 0.) { goto L60; } s_wsfe(&io___35); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); e_wsfe(); s_wsfe(&io___36); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&onelec_1.uss[i - 1], (ftnlen)sizeof(doublereal) ); e_wsfe(); if (onelec_1.upp[i - 1] != 0.) { s_wsfe(&io___37); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&onelec_1.upp[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (onelec_1.udd[i - 1] != 0.) { s_wsfe(&io___38); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&onelec_1.udd[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (betas_1.betas[i - 1] != 0.) { s_wsfe(&io___39); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&betas_1.betas[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (betas_1.betap[i - 1] != 0.) { s_wsfe(&io___40); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&betas_1.betap[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (betas_1.betad[i - 1] != 0.) { s_wsfe(&io___41); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&betas_1.betad[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } s_wsfe(&io___42); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&expont_1.zs[i - 1], (ftnlen)sizeof(doublereal)) ; e_wsfe(); if (expont_1.zp[i - 1] != 0.) { s_wsfe(&io___43); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&expont_1.zp[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (expont_1.zd[i - 1] != 0.) { s_wsfe(&io___44); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&expont_1.zd[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } s_wsfe(&io___45); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&alpha_1.alp[i - 1], (ftnlen)sizeof(doublereal)) ; e_wsfe(); s_wsfe(&io___46); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&atomic_1.eisol[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); if (twoele_1.gss[i - 1] != 0.) { s_wsfe(&io___47); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&twoele_1.gss[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (twoele_1.gsp[i - 1] != 0.) { s_wsfe(&io___48); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&twoele_1.gsp[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (twoele_1.gpp[i - 1] != 0.) { s_wsfe(&io___49); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&twoele_1.gpp[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (twoele_1.gp2[i - 1] != 0.) { s_wsfe(&io___50); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&twoele_1.gp2[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (twoele_1.hsp[i - 1] != 0.) { s_wsfe(&io___51); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&twoele_1.hsp[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (multip_1.dd[i - 1] != 0.) { s_wsfe(&io___52); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&multip_1.dd[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (multip_1.qq[i - 1] != 0.) { s_wsfe(&io___53); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&multip_1.qq[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } s_wsfe(&io___54); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&multip_1.am[i - 1], (ftnlen)sizeof(doublereal)) ; e_wsfe(); if (multip_1.ad[i - 1] != 0.) { s_wsfe(&io___55); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&multip_1.ad[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (multip_1.aq[i - 1] != 0.) { s_wsfe(&io___56); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&multip_1.aq[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (gauss_1.fn1[i - 1] != 0.) { s_wsfe(&io___57); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&gauss_1.fn1[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } if (gauss_1.fn2[i - 1] != 0.) { s_wsfe(&io___58); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&gauss_1.fn2[i - 1], (ftnlen)sizeof( doublereal)); e_wsfe(); } for (j = 1; j <= 10; ++j) { if (ideas_1.guess1[i + j * 107 - 108] == 0.) { goto L40; } s_wsfe(&io___59); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&j, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&ideas_1.guess1[i + j * 107 - 108], (ftnlen) sizeof(doublereal)); e_wsfe(); s_wsfe(&io___60); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&j, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&ideas_1.guess2[i + j * 107 - 108], (ftnlen) sizeof(doublereal)); e_wsfe(); s_wsfe(&io___61); do_fio(&c__1, (char *)&i, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&j, (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&ideas_1.guess3[i + j * 107 - 108], (ftnlen) sizeof(doublereal)); e_wsfe(); L40: ; } L60: ; } return 0; } /* calpar_ */