schrodinger.infra.mopac module

This module ‘mopac’ is auto-generated with f2py (version:2). Functions:

mopac_getdat(input,output,jobnam) error = mopac_main(inputname) mopac_init() setup_mopac_arrays(n,mode)

Fortran 90/95 modules:

pysupport — py_open(),py_close(),py_rewind(),foobar() surfaces — write_vis_file(),aos_on_grid(),volume_range(),multiply(),get_s_inv12(),plot_mos(),make_3d_grid(),get_bfnorm(),get_basis(),fact(),plot_3d_data() charges_c — q,q2,mulliken properties_c — fe,fn,se,sn,sr,asp,maxat_esp,minat_esp,maxat_alie,minat_alie,maxat_alea,minat_alea,min_esp,max_esp,mean_esp,mean_pos_esp,mean_neg_esp,sig_pos_esp,sig_neg_esp,sig_tot_esp,balance_esp,local_pol_esp,min_alie,max_alie,mean_alie,mean_pos_alie,mean_neg_alie,sig_pos_alie,sig_neg_alie,sig_tot_alie,balance_alie,local_pol_alie,min_alea,max_alea,mean_alea,mean_pos_alea,mean_neg_alea,sig_pos_alea,sig_neg_alea,sig_tot_alea,balance_alea,local_pol_alea,se_tot,sn_tot,sr_tot,asp_tot,ehomo,elumo,ehomo_b,elumo_b,eneg,hardness esp_c — nesp,idip,iz,ipx,isc,is_esp,icd,ipe,npr,ic,ip,ncc,dens,scale,cf,rms,rrms,dx,dy,dz,den,fv,dex,tf,ind,itemp,ird,indc,iam,cc,ex,temp,rad,es,b_esp,esp_array,cesp,cespml,qesp,td,dx_array,dy_array,dz_array,ptd,pexs,pce,pexpn,pewcx,pewcy,pewcz,pf0,pf1,pf2,pmtd,fc,qsc,cespm,cen,potpc,co,potpt,ovl,cespm2,a2,exs,ce,expn,ewcx,ewcy,ewcz,f0,f1,u_esp,rnai,rnai1,rnai2,espi,exsr,cequiv molkst_c — maxatoms,natoms,numat,norbs,nelecs,molchg,ndep,nvar,nclose,nalpha,nbeta,nopen,numcal,mpack,n2elec,nscf,iscf,iflepo,last,lm61,lm6,moperrno,escf,emin,elect,enuclr,fract,gnorm,time0,tleft,tdump,verson,cosine,ux,uy,uz,utotal,dipole_esp_x,dipole_esp_y,dipole_esp_z,dipole_esp,step,rjkab1,atheat,efield,rdummy,moperr,uhf,isok,limscf,ltxt,jobnam,keywrd,koment,title,prevkeywrd,errtxt,method_mndo,method_am1,method_rm1,method_pm3,method_mndod,method_dorbs,method,moperrno_fatal,moperrno_ok,moperrno_bad_input,scfstatus_ok,scfstatus_fail parameters_c — dorbs,alp,guess1,guess2,guess3,ddp,po,betas,betap,betad,uss,upp,udd,gpp,gp2,hsp,gss,gsp,hpp,am,ad,aq,dd,qq,zs,zp,zd,zsn,zpn,zdn,eisol,eheat,ams,bfnorm,tore,polvol,pocord,f0dd,f2dd,f4dd,f0sd,g2sd,f0pd,f2pd,g1pd,g3pd,npq,iod,iop,ios,natsp,natorb,natspd,main_group permanent_arrays — labels,nat,na,nb,nc,nfirst,nlast,nw,dummy,loc,lbf,pqn,mqn,dummy2,xparam,xparef,uspd,pdiag,h,hb,f,fb,w,wj,wk,p,pa,pb,q,eigs,eigb,dxyz,grad,atmass,ch,hesinv,gnext1,gmin1,errfn,profil,aicorr,geo,geoa,coord,c,cb,dxyz2,zbf,rdummy2 vast_kind_param — byte_log,short_log,long_log,byte,short,long,double,extended,double_ext,dble_complex,ext_complex,t_short,t_long,t_double.