/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | siesta_forces.F | 108 integer :: iscf local 212 iscf = 0 258 iscf = iscf + 1 259 if ( iscf > nscf ) EXIT 266 first = (iscf == 1) 315 call compute_dm( iscf ) 329 call compute_dm( iscf ) 411 call mix_rhog(iscf) 413 call mixer( iscf ) 486 if ( iscf == nscf ) then [all …]
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H A D | compute_dm.F | 16 subroutine compute_dm( iscf ) argument 57 integer, intent(in) :: iscf local 90 if (iscf > 1) then 121 call pexsi_solver(iscf, no_u, no_l, spin%spinor, 133 if ((iscf .le. call_diagon_first_step) .or. 136 if ((iscf .le. call_diagon_default) .or. 171 & occtol, iscf, neigwanted, 180 & isa, qa, rcoor, rmaxh, ucell, xa, iscf, 196 call dminim(.false., PreviousCallDiagon, iscf, istp, no_l, 217 & occtol, iscf, neigwanted) [all …]
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H A D | diagon.F | 20 . Entropy, nuotot, occtol, iscf, neigwanted, 126 . iscf, maxnd, maxnh, maxuo, maxo, nk, no, nuotot, 220 . Haux, Saux, psi, nuotot, occtol, iscf, 231 . nuotot, occtol, iscf, neigwanted ) 255 . nuotot, occtol, iscf, neigwanted ) 265 . nuotot, occtol, iscf, neigwanted ) 280 . nuotot, occtol, iscf, neigwanted ) 288 . iscf, neigwanted) 305 . nuotot, occtol, iscf, neigwanted ) 314 . nuotot, occtol, iscf, neigwanted ) [all …]
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H A D | post_scf_work.F | 14 subroutine post_scf_work( istep, iscf, SCFconverged ) argument 47 integer, intent(in) :: istep , iscf 81 & occtol, iscf, neigwanted) 85 call dminim(.true., .false., iscf, istp, no_l, nspin, no_u, 90 call zminim(.true., .false., iscf, istp, no_l, nspin, no_u, 118 call final_H_f_stress( istep , iscf , SCFconverged )
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H A D | m_pulay.F90 | 79 subroutine pulayx( iscf,mix1,no_l,maxnd,numd, & argument 163 integer , intent(in) :: iscf,maxsav,maxnd, no_l,nkick,nspin local 224 if (iscf == 1) then 227 if (mod(iscf,nkick)==1) after_kick = .true. 253 if ( iscf <= LM_before_pulay ) then 279 iscf <= LM_before_pulay ) then 285 if (iscf .gt. 1 .or. mix1) then 286 if ( iscf <= LM_before_pulay ) then 300 if ( mod(iscf,nkick).eq.0) then 303 write(6,"(a,i4)") "Applying kick at iscf: ", iscf [all …]
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H A D | ordern.F | 22 . lasto,isa,qa,rcoor,rh,cell,xa,iscf,istep, 107 . ioptlwf, ipcheb, iscf, istep, itmax, natoms, 216 if (iscf.eq.1) then 240 if (iscf.eq.1.and.istep.eq.1) then 303 if (iscf .eq. 1) then 352 if (iscf .eq. 1) iterm = 0 353 call cgwf(iscf,itmax,ftol,eta,qs,no_u,no_l,nbands,
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H A D | m_broyden_mixing.f | 25 subroutine broyden_mixing(iscf,mix_scf1,nbasis,maxnd,numd, argument 56 integer, intent(in) :: iscf,maxnd,nbasis,nspin,nkick 111 do_not_mix = (iscf == 1 .and. .not. mix_scf1) 112 if (kick_is_due(iscf,nkick) .or. do_not_mix) then 200 if (iscf == 1) then
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H A D | scfconvergence_test.F | 13 subroutine scfconvergence_test( first, iscf, argument 40 integer :: iscf 64 call siesta_write_energies( iscf, dDmax, dHmax ) 185 & iscf," iterations"
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H A D | setup_hamiltonian.F | 13 subroutine setup_hamiltonian( iscf ) argument 56 integer, intent(in) :: iscf 206 . fal, stressl, H, iscf, 235 use_rhog_in = (mix_charge .and. iscf > 1)
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H A D | write_subs.F | 293 subroutine siesta_write_energies( iscf, dDmax, dHmax ) argument 302 integer :: iscf local 311 first_scf_step = (iscf == 1) 497 if ( (iscf == 1) .or. muldeb ) then 503 . 'ts-scf: ',iscf, NEGF_Eharrs/eV, NEGF_Etot/eV, 507 if ( (iscf == 1) .or. muldeb ) then 519 if ( (iscf == 1) .or. muldeb ) then 525 . 'scf: ',iscf, Eharrs/eV, Etot/eV, 528 if ( (iscf == 1) .or. muldeb ) then 534 . 'scf: ',iscf, Eharrs/eV, Etot/eV, [all …]
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/dports/security/modsecurity3-nginx/nginx-1.20.0/src/mail/ |
H A D | ngx_mail_imap_handler.c | 62 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_init_protocol() local 85 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_init_protocol() 371 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_authenticate() local 379 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_authenticate() 408 if (!(iscf->auth_methods & NGX_MAIL_AUTH_CRAM_MD5_ENABLED)) { in ngx_mail_imap_authenticate() 429 if (!(iscf->auth_methods & NGX_MAIL_AUTH_EXTERNAL_ENABLED)) { in ngx_mail_imap_authenticate() 446 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_capability() local 448 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_capability() 458 s->text = iscf->starttls_capability; in ngx_mail_imap_capability() 463 s->text = iscf->starttls_only_capability; in ngx_mail_imap_capability() [all …]
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H A D | ngx_mail_imap_module.c | 120 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_create_srv_conf() local 122 iscf = ngx_pcalloc(cf->pool, sizeof(ngx_mail_imap_srv_conf_t)); in ngx_mail_imap_create_srv_conf() 123 if (iscf == NULL) { in ngx_mail_imap_create_srv_conf() 127 iscf->client_buffer_size = NGX_CONF_UNSET_SIZE; in ngx_mail_imap_create_srv_conf() 129 if (ngx_array_init(&iscf->capabilities, cf->pool, 4, sizeof(ngx_str_t)) in ngx_mail_imap_create_srv_conf() 135 return iscf; in ngx_mail_imap_create_srv_conf()
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/dports/www/nginx-devel/nginx-1.21.5/src/mail/ |
H A D | ngx_mail_imap_handler.c | 62 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_init_protocol() local 85 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_init_protocol() 354 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_authenticate() local 362 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_authenticate() 391 if (!(iscf->auth_methods & NGX_MAIL_AUTH_CRAM_MD5_ENABLED)) { in ngx_mail_imap_authenticate() 412 if (!(iscf->auth_methods & NGX_MAIL_AUTH_EXTERNAL_ENABLED)) { in ngx_mail_imap_authenticate() 429 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_capability() local 431 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_capability() 441 s->text = iscf->starttls_capability; in ngx_mail_imap_capability() 446 s->text = iscf->starttls_only_capability; in ngx_mail_imap_capability() [all …]
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H A D | ngx_mail_imap_module.c | 121 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_create_srv_conf() local 123 iscf = ngx_pcalloc(cf->pool, sizeof(ngx_mail_imap_srv_conf_t)); in ngx_mail_imap_create_srv_conf() 124 if (iscf == NULL) { in ngx_mail_imap_create_srv_conf() 128 iscf->client_buffer_size = NGX_CONF_UNSET_SIZE; in ngx_mail_imap_create_srv_conf() 130 if (ngx_array_init(&iscf->capabilities, cf->pool, 4, sizeof(ngx_str_t)) in ngx_mail_imap_create_srv_conf() 136 return iscf; in ngx_mail_imap_create_srv_conf()
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/dports/www/nginx-full/nginx-1.20.2/src/mail/ |
H A D | ngx_mail_imap_handler.c | 62 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_init_protocol() local 85 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_init_protocol() 371 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_authenticate() local 379 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_authenticate() 408 if (!(iscf->auth_methods & NGX_MAIL_AUTH_CRAM_MD5_ENABLED)) { in ngx_mail_imap_authenticate() 429 if (!(iscf->auth_methods & NGX_MAIL_AUTH_EXTERNAL_ENABLED)) { in ngx_mail_imap_authenticate() 446 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_capability() local 448 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_capability() 458 s->text = iscf->starttls_capability; in ngx_mail_imap_capability() 463 s->text = iscf->starttls_only_capability; in ngx_mail_imap_capability() [all …]
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H A D | ngx_mail_imap_module.c | 120 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_create_srv_conf() local 122 iscf = ngx_pcalloc(cf->pool, sizeof(ngx_mail_imap_srv_conf_t)); in ngx_mail_imap_create_srv_conf() 123 if (iscf == NULL) { in ngx_mail_imap_create_srv_conf() 127 iscf->client_buffer_size = NGX_CONF_UNSET_SIZE; in ngx_mail_imap_create_srv_conf() 129 if (ngx_array_init(&iscf->capabilities, cf->pool, 4, sizeof(ngx_str_t)) in ngx_mail_imap_create_srv_conf() 135 return iscf; in ngx_mail_imap_create_srv_conf()
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/dports/www/nginx-lite/nginx-1.20.2/src/mail/ |
H A D | ngx_mail_imap_handler.c | 62 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_init_protocol() local 85 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_init_protocol() 371 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_authenticate() local 379 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_authenticate() 408 if (!(iscf->auth_methods & NGX_MAIL_AUTH_CRAM_MD5_ENABLED)) { in ngx_mail_imap_authenticate() 429 if (!(iscf->auth_methods & NGX_MAIL_AUTH_EXTERNAL_ENABLED)) { in ngx_mail_imap_authenticate() 446 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_capability() local 448 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_capability() 458 s->text = iscf->starttls_capability; in ngx_mail_imap_capability() 463 s->text = iscf->starttls_only_capability; in ngx_mail_imap_capability() [all …]
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H A D | ngx_mail_imap_module.c | 120 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_create_srv_conf() local 122 iscf = ngx_pcalloc(cf->pool, sizeof(ngx_mail_imap_srv_conf_t)); in ngx_mail_imap_create_srv_conf() 123 if (iscf == NULL) { in ngx_mail_imap_create_srv_conf() 127 iscf->client_buffer_size = NGX_CONF_UNSET_SIZE; in ngx_mail_imap_create_srv_conf() 129 if (ngx_array_init(&iscf->capabilities, cf->pool, 4, sizeof(ngx_str_t)) in ngx_mail_imap_create_srv_conf() 135 return iscf; in ngx_mail_imap_create_srv_conf()
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/dports/www/nginx-naxsi/nginx-1.20.2/src/mail/ |
H A D | ngx_mail_imap_handler.c | 62 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_init_protocol() local 85 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_init_protocol() 371 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_authenticate() local 379 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_authenticate() 408 if (!(iscf->auth_methods & NGX_MAIL_AUTH_CRAM_MD5_ENABLED)) { in ngx_mail_imap_authenticate() 429 if (!(iscf->auth_methods & NGX_MAIL_AUTH_EXTERNAL_ENABLED)) { in ngx_mail_imap_authenticate() 446 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_capability() local 448 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_capability() 458 s->text = iscf->starttls_capability; in ngx_mail_imap_capability() 463 s->text = iscf->starttls_only_capability; in ngx_mail_imap_capability() [all …]
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H A D | ngx_mail_imap_module.c | 120 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_create_srv_conf() local 122 iscf = ngx_pcalloc(cf->pool, sizeof(ngx_mail_imap_srv_conf_t)); in ngx_mail_imap_create_srv_conf() 123 if (iscf == NULL) { in ngx_mail_imap_create_srv_conf() 127 iscf->client_buffer_size = NGX_CONF_UNSET_SIZE; in ngx_mail_imap_create_srv_conf() 129 if (ngx_array_init(&iscf->capabilities, cf->pool, 4, sizeof(ngx_str_t)) in ngx_mail_imap_create_srv_conf() 135 return iscf; in ngx_mail_imap_create_srv_conf()
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/dports/www/nginx/nginx-1.20.2/src/mail/ |
H A D | ngx_mail_imap_handler.c | 62 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_init_protocol() local 85 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_init_protocol() 371 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_authenticate() local 379 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_authenticate() 408 if (!(iscf->auth_methods & NGX_MAIL_AUTH_CRAM_MD5_ENABLED)) { in ngx_mail_imap_authenticate() 429 if (!(iscf->auth_methods & NGX_MAIL_AUTH_EXTERNAL_ENABLED)) { in ngx_mail_imap_authenticate() 446 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_capability() local 448 iscf = ngx_mail_get_module_srv_conf(s, ngx_mail_imap_module); in ngx_mail_imap_capability() 458 s->text = iscf->starttls_capability; in ngx_mail_imap_capability() 463 s->text = iscf->starttls_only_capability; in ngx_mail_imap_capability() [all …]
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H A D | ngx_mail_imap_module.c | 120 ngx_mail_imap_srv_conf_t *iscf; in ngx_mail_imap_create_srv_conf() local 122 iscf = ngx_pcalloc(cf->pool, sizeof(ngx_mail_imap_srv_conf_t)); in ngx_mail_imap_create_srv_conf() 123 if (iscf == NULL) { in ngx_mail_imap_create_srv_conf() 127 iscf->client_buffer_size = NGX_CONF_UNSET_SIZE; in ngx_mail_imap_create_srv_conf() 129 if (ngx_array_init(&iscf->capabilities, cf->pool, 4, sizeof(ngx_str_t)) in ngx_mail_imap_create_srv_conf() 135 return iscf; in ngx_mail_imap_create_srv_conf()
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | dm_ls_scf.F | 294 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0) 346 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0) 493 iscf = 0 515 maxscf_reached = should_stop .OR. iscf >= ls_scf_env%max_scf 530 IF (should_stop .OR. iscf >= ls_scf_env%max_scf) THEN 537 iscf = iscf + 1 559 IF (iscf == 1) THEN 584 " to mix KS matrix: iscf=", iscf 603 " to mix KS matrix: iscf=", iscf 634 energy_diff, iscf, extra_scf) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dm_ls_scf.F | 294 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0) 346 CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0) 493 iscf = 0 515 maxscf_reached = should_stop .OR. iscf >= ls_scf_env%max_scf 530 IF (should_stop .OR. iscf >= ls_scf_env%max_scf) THEN 537 iscf = iscf + 1 559 IF (iscf == 1) THEN 584 " to mix KS matrix: iscf=", iscf 603 " to mix KS matrix: iscf=", iscf 634 energy_diff, iscf, extra_scf) [all …]
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/dports/science/siesta/siesta-4.1.5/Src/Orphans/ |
H A D | check_scf_convergence.F | 6 subroutine check_scf_convergence( iscf, converged, argument 36 integer, intent(in) :: iscf 114 call siesta_write_energies( iscf, dDmax, dHmax )
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