|
| logical | pbc =.false. |
| |
| logical | frac =.false. |
| |
| logical | nohp =.false. |
| |
| logical | abab =.false. |
| |
| logical | aaaa =.false. |
| |
| logical | acac =.false. |
| |
| logical | isolated =.false. |
| |
| logical | tomo =.false. |
| |
| logical | calc_rings =.false. |
| |
| logical | calc_r0 =.false. |
| |
| logical | calc_r1 =.false. |
| |
| logical | calc_r2 =.false. |
| |
| logical | calc_r3 =.false. |
| |
| logical | calc_r4 =.false. |
| |
| logical | calc_prings =.false. |
| |
| logical | calc_strings =.false. |
| |
| logical | ring_p1 =.false. |
| |
| logical | ring_p2 =.false. |
| |
| logical | ring_p3 =.false. |
| |
| logical | ring_p4 =.false. |
| |
| logical | ring_p5 =.false. |
| |
| logical | overall_cubic =.false. |
| |
| logical | factatring =.false. |
| |
| logical | factatpna =.false. |
| |
| logical | factatrmax =.false. |
| |
| logical | factatrmin =.false. |
| |
| logical | runsearch |
| |
| logical | addspec |
| |
| logical | doampat =.false. |
| |
| logical | saut |
| |
| logical | ssaut |
| |
| logical | found |
| |
| logical | pathout |
| |
| logical | firr |
| |
| logical | pirr |
| |
| logical | homo |
| |
| logical | dosearch |
| |
| logical | tbr =.false. |
| |
| logical | alc =.false. |
| |
| logical | no_homo =.false. |
| |
| logical | allrings =.false. |
| |
| integer | h =0 |
| |
| integer | i =0 |
| |
| integer | j =0 |
| |
| integer | k =0 |
| |
| integer | l =0 |
| |
| integer | m =0 |
| |
| integer | n =0 |
| |
| integer | o =0 |
| |
| integer | p =0 |
| |
| integer | r =0 |
| |
| integer | t =0 |
| |
| integer | u =0 |
| |
| integer | v =0 |
| |
| integer | noa |
| |
| integer | nob |
| |
| integer | noc |
| |
| integer | nod |
| |
| integer | noe |
| |
| integer | counter |
| |
| integer | rate_count |
| |
| integer | max_count |
| |
| integer | nsub |
| |
| integer | ntsub |
| |
| integer | tsub |
| |
| integer | err |
| |
| integer | nl |
| |
| integer | nc |
| |
| integer | nsi |
| |
| integer | nsj |
| |
| integer | number_of_i |
| |
| integer | dtv |
| |
| integer | nbonds |
| |
| integer | anbonds |
| |
| integer | ndx |
| |
| integer | nbx |
| |
| integer | idr |
| |
| integer | gr_index |
| |
| integer | sum_index |
| |
| integer | ang_i |
| |
| integer | finish |
| |
| integer | indexmsf |
| |
| integer | id1 |
| |
| integer | id2 |
| |
| integer | id |
| |
| integer | gtbsize |
| |
| integer | spirr |
| |
| integer | l_tot |
| |
| integer | la_tot |
| |
| integer | numa |
| |
| integer | sc |
| |
| integer | path |
| |
| integer | nnp |
| |
| integer | nna |
| |
| integer | loa |
| |
| integer | lob |
| |
| integer | loc |
| |
| integer | maxat |
| |
| integer | minat |
| |
| integer | maxst |
| |
| integer | minst |
| |
| integer | grnum |
| |
| integer | sqnum |
| |
| integer | sknum |
| |
| integer | gqnum |
| |
| integer | bdnum |
| |
| integer | annum |
| |
| integer | rinum |
| |
| integer | chnum |
| |
| integer | shnum |
| |
| integer | msnum |
| |
| integer | ab |
| |
| integer | abc |
| |
| integer | na |
| |
| integer | number_of_a |
| |
| integer | nsp |
| |
| integer | nsp_by_step |
| |
| integer | ns |
| |
| integer | nos |
| |
| integer | nstp |
| |
| integer | nsbg |
| |
| integer | taillr |
| |
| integer | tailld |
| |
| integer | taille |
| |
| integer | taillh |
| |
| integer | taillt |
| |
| integer | taillc |
| |
| integer | tlt |
| |
| integer | ntlt |
| |
| integer | number_of_qmod |
| |
| integer | number_of_qvect |
| |
| integer | ltlt |
| |
| integer | ncells |
| |
| integer | idgr =0 |
| |
| integer | idsq =1 |
| |
| integer | idsk =2 |
| |
| integer | idgrfft =3 |
| |
| integer | idbd =4 |
| |
| integer | idan =5 |
| |
| integer | idri =6 |
| |
| integer | idch =7 |
| |
| integer | idsp =8 |
| |
| integer | idmsd =9 |
| |
| integer | maxn =20 |
| |
| integer | molats |
| |
| integer | molstep |
| |
| integer | molcounter |
| |
| integer | tmbs |
| |
| integer, dimension(:), allocatable | lot |
| |
| integer, dimension(:), allocatable | nbspbs |
| |
| integer, dimension(:), allocatable | atomid |
| |
| integer, dimension(3) | isize |
| |
| integer, dimension(:), allocatable | degeneracy |
| |
| integer, dimension(:), allocatable | mibs |
| |
| integer, dimension(:), allocatable | tot_gsa |
| |
| integer, dimension(:), allocatable | ntetra |
| |
| integer, dimension(:), allocatable | lp_geom |
| |
| integer, dimension(:), allocatable | togl |
| |
| integer, dimension(:), allocatable | tigl |
| |
| integer, dimension(:), allocatable | lgsa |
| |
| integer, dimension(:), allocatable | ngsa |
| |
| integer, dimension(:), allocatable | rpat |
| |
| integer, dimension(:), allocatable | cpat |
| |
| integer, dimension(:), allocatable | mol_atoms |
| |
| integer, dimension(:), allocatable | res_list |
| |
| integer, dimension(:), allocatable | apna |
| |
| integer, dimension(:), allocatable | spna |
| |
| integer, dimension(:), allocatable | valid |
| |
| integer, dimension(:), allocatable | queue |
| |
| integer, dimension(:), allocatable | ringstat |
| |
| integer, dimension(:), allocatable | npring |
| |
| integer, dimension(:), allocatable | matdist |
| |
| integer, dimension(:,:), allocatable | lt_geom |
| |
| integer, dimension(:,:), allocatable | geom_la |
| |
| integer, dimension(:,:), allocatable | tot_geomsa |
| |
| integer, dimension(:,:), allocatable | tetra |
| |
| integer, dimension(:,:), allocatable | tiida |
| |
| integer, dimension(:,:), allocatable | tisp |
| |
| integer, dimension(:,:), allocatable | contj |
| |
| integer, dimension(:,:), allocatable | cort |
| |
| integer, dimension(:,:), allocatable | edget |
| |
| integer, dimension(:,:), allocatable | deft |
| |
| integer, dimension(:,:), allocatable | corta |
| |
| integer, dimension(:,:), allocatable | edgeta |
| |
| integer, dimension(:,:), allocatable | defta |
| |
| integer, dimension(:,:), allocatable | tda |
| |
| integer, dimension(:,:), allocatable, target | indr |
| |
| integer, dimension(:,:), allocatable, target | nring |
| |
| integer, dimension(:,:), allocatable | vpat |
| |
| integer, dimension(:,:), allocatable | indrat |
| |
| integer, dimension(:,:), allocatable | nirrat |
| |
| integer, dimension(:,:), allocatable | nirr |
| |
| integer, dimension(:,:), allocatable | atrmsx |
| |
| integer, dimension(:,:), allocatable | atrmsn |
| |
| integer, dimension(:,:), allocatable | ampat |
| |
| integer, dimension(:,:), allocatable | atrmax |
| |
| integer, dimension(:,:), allocatable | atrmin |
| |
| integer, dimension(:,:), allocatable | maxpna |
| |
| integer, dimension(:,:), allocatable | minpna |
| |
| integer, dimension(:,:), allocatable | pring |
| |
| integer, dimension(:,:), allocatable | querng |
| |
| integer, dimension(:,:), allocatable | vref |
| |
| integer, dimension(:,:), allocatable | pringord |
| |
| integer, dimension(:,:,:), allocatable | la_count |
| |
| integer, dimension(:,:,:), allocatable | corner |
| |
| integer, dimension(:,:,:), allocatable | edge |
| |
| integer, dimension(:,:,:), allocatable | def |
| |
| integer, dimension(:,:,:), allocatable | cornera |
| |
| integer, dimension(:,:,:), allocatable | edgea |
| |
| integer, dimension(:,:,:), allocatable | defa |
| |
| integer, dimension(:,:,:), allocatable | tdsa |
| |
| integer, dimension(:,:,:), allocatable | voisj |
| |
| integer, dimension(:,:,:), allocatable | statbd |
| |
| integer, dimension(:,:,:), allocatable | indring |
| |
| integer, dimension(:,:,:), allocatable | indsring |
| |
| integer, dimension(:,:,:), allocatable | lirr |
| |
| integer, dimension(:,:,:), allocatable | atring |
| |
| integer, dimension(:,:,:), allocatable | atpna |
| |
| integer, dimension(:,:,:), allocatable | matpna |
| |
| integer, dimension(:,:,:), allocatable | stpna |
| |
| integer, dimension(:,:,:), allocatable | pna |
| |
| integer, dimension(:,:,:), allocatable | sna |
| |
| integer, dimension(:,:,:), allocatable, target | ringsaved |
| |
| integer, dimension(:,:,:), allocatable, target | sringsaved |
| |
| integer, dimension(:,:,:,:), allocatable, target | ringord |
| |
| integer, dimension(:,:,:,:), allocatable, target | sringord |
| |
| character(len=15) | sdate |
| |
| character(len=15) | stime |
| |
| character(len=15) | szone |
| |
| character(len=15) | edate |
| |
| character(len=15) | etime |
| |
| character(len=15) | ezone |
| |
| character(len=9) | progname ="ATOMES" |
| |
| character(len=2) | choose |
| |
| character(len=2) | a1 |
| |
| character(len=2) | a2 |
| |
| character(len=2) | atot |
| |
| character(len=20) | nom_tmp |
| |
| character(len=15) | ntmp |
| |
| character(len=15) | ntmp2 |
| |
| character(len=15) | ntmp3 |
| |
| character(len=15) | nstep |
| |
| character(len=15) | nomx |
| |
| character(len=15) | nomy |
| |
| character(len=15) | nom |
| |
| character(len=15) | nom1 |
| |
| character(len=15) | nom2 |
| |
| character(len=15) | nom3 |
| |
| character(len=15) | nom4 |
| |
| character(len=40) | nomsys |
| |
| character(len=40) | noms |
| |
| character(len=16) | spind |
| |
| character(len=20) | alc_tab |
| |
| character(len=2), dimension(:), allocatable | tl |
| |
| character(len=2), dimension(:), allocatable | ftab |
| |
| character(len=2), dimension(:), allocatable | tab_of_type |
| |
| character(len=2), dimension(:), allocatable | label |
| |
| character(len=15), dimension(:), allocatable | elemid |
| |
| character(len=12), dimension(:,:), allocatable | liste_geoms |
| |
| character(len=12), dimension(:,:,:), allocatable | lgeo |
| |
| double precision | ltemp |
| |
| double precision | w =0.0d0 |
| |
| double precision | x =0.0d0 |
| |
| double precision | y =0.0d0 |
| |
| double precision | z =0.0d0 |
| |
| double precision, parameter | pi =acos(-1.0) |
| |
| double precision, parameter | avogadro =6.02214179d0 |
| |
| double precision, parameter | angtobohr =0.52917721 |
| |
| double precision | p1 |
| |
| double precision | p2 |
| |
| double precision | p3 |
| |
| double precision | time_tot |
| |
| double precision | tstat |
| |
| double precision | mbox |
| |
| double precision | boxs2 |
| |
| double precision | base |
| |
| double precision | teta |
| |
| double precision | dc |
| |
| double precision | delta_ang |
| |
| double precision | meanvol |
| |
| double precision | total_density |
| |
| double precision | real_density |
| |
| double precision | freevol |
| |
| double precision | ecfreev |
| |
| double precision | dij |
| |
| double precision | dil |
| |
| double precision | vij |
| |
| double precision | gr_cutoff |
| |
| double precision | cutf |
| |
| double precision | phi |
| |
| double precision | sinus_phi |
| |
| double precision | norm_tot |
| |
| double precision | delta_q |
| |
| double precision | rmax |
| |
| double precision | sinus_fact_rmax |
| |
| double precision | fact_rmax |
| |
| double precision | sigma_liss |
| |
| double precision | qvmod |
| |
| double precision | qvmax |
| |
| double precision | qvmin |
| |
| double precision, dimension(3) | rij |
| |
| double precision, dimension(3) | ril |
| |
| double precision, dimension(3) | rim |
| |
| double precision, dimension(3) | dab |
| |
| double precision, dimension(3) | var |
| |
| double precision, dimension(3) | r2ij |
| |
| double precision, dimension(3) | r2cor |
| |
| double precision, dimension(3) | rcm |
| |
| double precision, dimension(3) | rcm2 |
| |
| double precision, dimension(:), allocatable | s_length |
| |
| double precision, dimension(:), allocatable | mass |
| |
| double precision, dimension(:), allocatable | m_ss |
| |
| double precision, dimension(:), allocatable | rvdw |
| |
| double precision, dimension(:), allocatable | r_dw |
| |
| double precision, dimension(:), allocatable | dcte |
| |
| double precision, dimension(:), allocatable | dist_ij |
| |
| double precision, dimension(:), allocatable | dist_ji |
| |
| double precision, dimension(:), allocatable | cmoy |
| |
| double precision, dimension(:), allocatable | xi |
| |
| double precision, dimension(:), allocatable | mtabl |
| |
| double precision, dimension(3) | cutfv |
| |
| double precision, dimension(3) | pmin |
| |
| double precision, dimension(3) | pmax |
| |
| double precision, dimension(:), allocatable | mac |
| |
| double precision, dimension(:), allocatable | sa_count |
| |
| double precision, dimension(:), allocatable | eabl |
| |
| double precision, dimension(:), allocatable | cabl |
| |
| double precision, dimension(:), allocatable | dabl |
| |
| double precision, dimension(:), allocatable | etabl |
| |
| double precision, dimension(:), allocatable | ctabl |
| |
| double precision, dimension(:), allocatable | dtabl |
| |
| double precision, dimension(:), allocatable | ectabl |
| |
| double precision, dimension(:), allocatable | tdtabl |
| |
| double precision, dimension(:), allocatable | r_point |
| |
| double precision, dimension(:), allocatable | grtab |
| |
| double precision, dimension(:), allocatable | grtot |
| |
| double precision, dimension(:), allocatable | ggrtot |
| |
| double precision, dimension(:), allocatable | drn |
| |
| double precision, dimension(:), allocatable | trn |
| |
| double precision, dimension(:), allocatable | xgrtot |
| |
| double precision, dimension(:), allocatable | xggrtot |
| |
| double precision, dimension(:), allocatable | drx |
| |
| double precision, dimension(:), allocatable | trx |
| |
| double precision, dimension(:), allocatable | shell_vol |
| |
| double precision, dimension(2) | gd |
| |
| double precision, dimension(2) | gn |
| |
| double precision, dimension(2) | go |
| |
| double precision, dimension(2) | c_box |
| |
| double precision, dimension(:), allocatable | nscattl |
| |
| double precision, dimension(:), allocatable | xscattl |
| |
| double precision, dimension(:), allocatable | s |
| |
| double precision, dimension(:), allocatable | xs |
| |
| double precision, dimension(:), allocatable | gr_t |
| |
| double precision, dimension(:), allocatable | q_point |
| |
| double precision, dimension(:), allocatable | k_point |
| |
| double precision, dimension(:), allocatable | fnbspbs |
| |
| double precision, dimension(:), allocatable | modq |
| |
| double precision, dimension(:), allocatable | qvectx |
| |
| double precision, dimension(:), allocatable | qvecty |
| |
| double precision, dimension(:), allocatable | qvectz |
| |
| double precision, dimension(:), allocatable | cij |
| |
| double precision, dimension(:), allocatable | sik |
| |
| double precision, dimension(:), allocatable | gfft |
| |
| double precision, dimension(:), allocatable | dfft |
| |
| double precision, dimension(:), allocatable | r_pfft |
| |
| double precision, dimension(:), allocatable | tdfft |
| |
| double precision, dimension(:), allocatable | moypur |
| |
| double precision, dimension(:), allocatable | moyred |
| |
| double precision, dimension(:), allocatable | moypat |
| |
| double precision, dimension(:), allocatable | moyrat |
| |
| double precision, dimension(:), allocatable | ectype |
| |
| double precision, dimension(:), allocatable | ectyp |
| |
| double precision, dimension(:), allocatable | ectypat |
| |
| double precision, dimension(:), allocatable | ectat |
| |
| double precision, dimension(:), allocatable | irred |
| |
| double precision, dimension(:), allocatable | red |
| |
| double precision, dimension(:), allocatable | redat |
| |
| double precision, dimension(:), allocatable | irrat |
| |
| double precision, dimension(:), allocatable | totpstep |
| |
| double precision, dimension(:), allocatable | rnamax |
| |
| double precision, dimension(:), allocatable | rnamin |
| |
| double precision, dimension(:), allocatable | evmax |
| |
| double precision, dimension(:), allocatable | evmin |
| |
| double precision, dimension(:,:), allocatable | epna |
| |
| double precision, dimension(:,:), allocatable | poa |
| |
| double precision, dimension(:,:), allocatable | pob |
| |
| double precision, dimension(:,:), allocatable | ma_count |
| |
| double precision, dimension(:,:), allocatable | num_gsa |
| |
| double precision, dimension(:,:), allocatable | gr_cut |
| |
| double precision, dimension(:,:), allocatable | gr_tmp |
| |
| double precision, dimension(:,:), allocatable | btij |
| |
| double precision, dimension(:,:), allocatable | etype |
| |
| double precision, dimension(:,:), allocatable | ctype |
| |
| double precision, dimension(:,:), allocatable | detype |
| |
| double precision, dimension(:,:), allocatable | etypea |
| |
| double precision, dimension(:,:), allocatable | ctypea |
| |
| double precision, dimension(:,:), allocatable | detypea |
| |
| double precision, dimension(:,:), allocatable | etda |
| |
| double precision, dimension(:,:), allocatable | qvect |
| |
| double precision, dimension(:,:), allocatable | drift |
| |
| double precision, dimension(:,:), allocatable | cor |
| |
| double precision, dimension(:,:), allocatable | d2i |
| |
| double precision, dimension(:,:), allocatable | d2inac |
| |
| double precision, dimension(:,:,:), allocatable | fullpos |
| |
| double precision, dimension(:,:,:), allocatable | fullvel |
| |
| double precision, dimension(:,:,:), allocatable | nfullpos |
| |
| double precision, dimension(:,:,:), allocatable | nfpos |
| |
| double precision, dimension(:,:,:), allocatable | ecart_type |
| |
| double precision, dimension(:,:,:), allocatable | gr_ij |
| |
| double precision, dimension(:,:,:), allocatable | ggr_ij |
| |
| double precision, dimension(:,:,:), allocatable | dn_ij |
| |
| double precision, dimension(:,:,:), allocatable | gqbt |
| |
| double precision, dimension(:,:,:), allocatable | sij |
| |
| double precision, dimension(:,:,:), allocatable | spij |
| |
| double precision, dimension(:,:,:), allocatable | ss_ij |
| |
| double precision, dimension(:,:,:), allocatable | fzsij |
| |
| double precision, dimension(:,:,:), allocatable | d2ij |
| |
| double precision, dimension(:,:,:), allocatable | d2ijnac |
| |
| double precision, dimension(:,:,:), allocatable | d2dir |
| |
| double precision, dimension(:,:,:), allocatable | d2dirnac |
| |
| double precision, dimension(:,:,:), allocatable | cornac |
| |
| double precision, dimension(:,:,:,:), allocatable | gij |
| |
| double precision, dimension(:,:,:,:), allocatable | dn |
| |
| type(pixel), dimension(:), allocatable | thepix |
| |
| type(pixel), dimension(:), allocatable | testpix |
| |
| type(lattice), dimension(:), allocatable, target | the_box |
| |
| type(lattice), pointer | nbox |
| |
1.10.0