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/dports/science/siesta/siesta-4.1.5/Src/
H A Dsiesta_forces.F108 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 …]
H A Dcompute_dm.F16 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 …]
H A Ddiagon.F20 . 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 …]
H A Dpost_scf_work.F14 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 )
H A Dm_pulay.F9079 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 …]
H A Dordern.F22 . 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,
H A Dm_broyden_mixing.f25 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
H A Dscfconvergence_test.F13 subroutine scfconvergence_test( first, iscf, argument
40 integer :: iscf
64 call siesta_write_energies( iscf, dDmax, dHmax )
185 & iscf," iterations"
H A Dsetup_hamiltonian.F13 subroutine setup_hamiltonian( iscf ) argument
56 integer, intent(in) :: iscf
206 . fal, stressl, H, iscf,
235 use_rhog_in = (mix_charge .and. iscf > 1)
H A Dwrite_subs.F293 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 …]
/dports/security/modsecurity3-nginx/nginx-1.20.0/src/mail/
H A Dngx_mail_imap_handler.c62 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 …]
H A Dngx_mail_imap_module.c120 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()
/dports/www/nginx-devel/nginx-1.21.5/src/mail/
H A Dngx_mail_imap_handler.c62 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 …]
H A Dngx_mail_imap_module.c121 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()
/dports/www/nginx-full/nginx-1.20.2/src/mail/
H A Dngx_mail_imap_handler.c62 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 …]
H A Dngx_mail_imap_module.c120 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()
/dports/www/nginx-lite/nginx-1.20.2/src/mail/
H A Dngx_mail_imap_handler.c62 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 …]
H A Dngx_mail_imap_module.c120 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()
/dports/www/nginx-naxsi/nginx-1.20.2/src/mail/
H A Dngx_mail_imap_handler.c62 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 …]
H A Dngx_mail_imap_module.c120 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()
/dports/www/nginx/nginx-1.20.2/src/mail/
H A Dngx_mail_imap_handler.c62 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 …]
H A Dngx_mail_imap_module.c120 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()
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Ddm_ls_scf.F294 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Ddm_ls_scf.F294 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 …]
/dports/science/siesta/siesta-4.1.5/Src/Orphans/
H A Dcheck_scf_convergence.F6 subroutine check_scf_convergence( iscf, converged, argument
36 integer, intent(in) :: iscf
114 call siesta_write_energies( iscf, dDmax, dHmax )

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