/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lrtddft/ |
H A D | test_excited_state.py | 51 H2 = get_H2(exst) 55 exst.split(n) 100 exst.get_forces() 103 exst.get_forces(H2) 121 H2 = get_H2(exst) 138 exst.write(fname) 161 del(exst) 176 exst.get_forces() 179 del(exst) 202 H2 = get_H2(exst) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | openfilq.f90 | 71 LOGICAL :: exst, exst_mem local 115 IF (.NOT.exst) THEN 130 IF (ext_recover.AND..NOT.exst) & 138 IF (ext_recover.AND..NOT.exst) & 147 IF (ext_recover.AND..NOT.exst) & 212 IF (ext_recover.AND..NOT.exst) & 221 IF (ext_recover.AND..NOT.exst) & 228 IF (ext_recover.AND..NOT.exst) & 283 IF (.NOT.exst) & 286 IF (exst) THEN [all …]
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H A D | check_initial_status.f90 | 113 LOGICAL :: exst local 298 INQUIRE (FILE = TRIM(filename), EXIST = exst) 300 IF ((.NOT. exst .OR. .NOT. recover).AND.ldisp) THEN 339 CALL mp_bcast( exst, ionode_id, intra_image_comm ) 341 IF (.NOT. exst) THEN 597 LOGICAL :: exst local 628 INQUIRE (FILE = TRIM(file_input), EXIST = exst) 629 IF (exst) ios = f_copy(file_input, file_output) 642 INQUIRE (FILE = TRIM(file_input), EXIST = exst) 655 INQUIRE (FILE = TRIM(file_input), EXIST = exst) [all …]
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H A D | davcio_drho.f90 | 36 LOGICAL :: exst local 40 IF ( ionode ) INQUIRE (UNIT = iunit, OPENED = exst) 41 CALL mp_bcast(exst,ionode_id, intra_image_comm) 42 IF (.NOT.exst) RETURN
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/head/ |
H A D | openfilq.f90 | 50 LOGICAL :: exst, exst_mem local 72 IF (.NOT.exst.AND..NOT.exst_mem) THEN 95 IF (ext_recover.AND..NOT.exst) & 109 IF (ext_recover.AND..NOT.exst) & 121 IF (ext_recover.AND..NOT.exst) & 167 CALL diropn (iucom, 'com', lrcom, exst) 168 IF (ext_recover.AND..NOT.exst) & 177 IF (ext_recover.AND..NOT.exst) & 190 IF (ext_recover.AND..NOT.exst) & 200 CALL diropn (iuchf, 'cwf', lrchf, exst) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_test_restart.f90 | 24 LOGICAL :: exst local 54 INQUIRE (file = tempfile, exist = exst) 55 IF (.not. exst) THEN 65 INQUIRE (file = tempfile, exist = exst) 66 IF (.not. exst) THEN 85 IF (exst) THEN 96 IF (exst) THEN 121 INQUIRE (file = tempfile, exist = exst) 123 IF (.not. exst) THEN 141 INQUIRE (file = tempfile, exist = exst) [all …]
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H A D | lr_read_d0psi.f90 | 33 LOGICAL :: exst local 52 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst) 54 IF (.not.exst .and. wfc_dir /= 'undefined') THEN 60 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst) 62 IF (.not.exst) CALL errore('lr_read_d0psi', & 71 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(ip)), nwordd0psi, exst) 73 IF (.not.exst .and. wfc_dir /= 'undefined') THEN 79 CALL diropn ( iund0psi, 'd0psi.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst) 81 IF (.not.exst) CALL errore('lr_read_d0psi', & 98 CALL diropn ( iund0psi, 'd0psi2.'//trim(int_to_char(LR_polarization)), nwordd0psi, exst)
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H A D | lr_read_wf.f90 | 56 LOGICAL :: exst local 84 CALL open_buffer ( iunwfc, 'wfc', nwordwfc, io_level, exst ) 141 CALL diropn ( iunwfc, 'wfc', 2*nwordwfc, exst) 143 IF (.NOT.exst .AND. wfc_dir == 'undefined') & 146 IF (.NOT.exst .AND. wfc_dir /= 'undefined') THEN 151 CALL diropn ( iunwfc, 'wfc', 2*nwordwfc, exst) 152 IF (.NOT.exst) CALL errore('lr_read_wfc', TRIM( prefix )//'.wfc'//' not found',1) 355 CALL diropn ( iunwfc, 'wfc', 2*nwordwfc, exst) 357 IF (.NOT.exst .AND. wfc_dir == 'undefined') & 360 IF (.NOT.exst .AND. wfc_dir /= 'undefined') THEN [all …]
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H A D | lr_eels_main.f90 | 371 LOGICAL :: exst local 381 INQUIRE(FILE=TRIM(filename), exist=exst) 382 IF (exst.AND.iu>1) THEN 410 INQUIRE(FILE=TRIM(filename), exist=exst) 411 IF (exst.AND.iu>1) THEN 430 INQUIRE(FILE=TRIM(filename), exist=exst) 431 IF (exst.AND.iu>1) THEN 457 INQUIRE(FILE=TRIM(filename), exist=exst) 458 IF (exst.AND.iu>1) THEN
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H A D | lr_init_nfo.f90 | 57 LOGICAL :: exst, exst_mem local 104 CALL open_buffer ( iundvpsi, 'dvpsi.', nwordd0psi, io_level, exst_mem, exst) 105 CALL open_buffer ( iudwf, 'dwf', nwordd0psi, io_level, exst_mem, exst) 106 CALL open_buffer ( iu1dwf, 'mwf', nwordd0psi, io_level, exst_mem, exst) 110 CALL open_buffer (iunwfc, 'wfc', nwordwfc, io_level, exst_mem, exst) 112 IF (.NOT.exst .AND. .NOT.exst_mem) THEN
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H A D | lr_restart.f90 | 49 LOGICAL :: exst local 89 INQUIRE (file = tempfile, exist = exst) 91 IF (.not.exst) THEN 190 …LL diropn ( iunrestart, 'restart_lanczos.'//trim(int_to_char(LR_polarization)), nwordrestart, exst) 203 …start, 'restart_lanczos-rho_tot.'//trim(int_to_char(LR_polarization)), 2*dfftp%nnr*nspin_mag, exst) 207 …start, 'restart_lanczos-rho_tot.'//trim(int_to_char(LR_polarization)), 2*dfftp%nnr*nspin_mag, exst)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | phcg.f90 | 25 LOGICAL :: exst variable 117 LOGICAL :: exst local 133 CALL mp_bcast(exst,ionode_id,world_comm) 134 IF ( .not. exst) GOTO 1 239 INQUIRE (FILE = fildyn, EXIST = exst) 240 IF (exst) THEN 278 LOGICAL :: exst local 290 IF (.not. exst) GOTO 1 354 IF (.not. exst) GOTO 10 610 LOGICAL :: exst local [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/ |
H A D | openfile_simple.f90 | 22 LOGICAL :: exst local 30 CALL diropn( iunwfc, 'wfc', 2*nwordwfc, exst ) 32 IF ( .NOT. exst ) THEN 50 IF ( .NOT. exst ) THEN 54 CALL diropn( iunsat, 'satwfc', nwordatwfc, exst ) 55 IF ( .NOT. exst ) THEN
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | openfil_pw4gww.f90 | 32 LOGICAL :: exst local 40 CALL diropn( iunwfc, 'wfc', 2*nwordwfc, exst ) 42 IF ( .NOT. exst ) THEN 58 IF ( .NOT. exst ) THEN 62 CALL diropn( iunsat, 'satwfc', nwordatwfc, exst ) 63 IF ( .NOT. exst ) THEN
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | openfil.f90 | 34 LOGICAL :: exst local 49 CALL open_buffer( iunhub, 'hub', nwordwfcU, io_level, exst ) 52 CALL open_buffer( iunsat, 'satwfc', nwordatwfc, io_level, exst ) 57 CALL open_buffer( iunefield , 'ewfc' , nwordwfc, io_level, exst ) 58 CALL open_buffer( iunefieldm, 'ewfcm', nwordwfc, io_level, exst ) 59 CALL open_buffer( iunefieldp, 'ewfcp', nwordwfc, io_level, exst )
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H A D | save_in_cbands.f90 | 22 LOGICAL :: exst local 25 CALL seqopn (iunres, 'restart_k', 'formatted', exst) 49 LOGICAL :: exst local 51 CALL seqopn (iunres, 'restart_k', 'formatted', exst) 52 IF ( exst ) THEN
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H A D | stop_run.f90 | 27 LOGICAL :: exst, opnd, lflag local 34 CALL seqopn( iuntmp, 'restart', 'UNFORMATTED', exst ) 38 CALL seqopn( iuntmp, 'update', 'FORMATTED', exst ) 40 CALL seqopn( iuntmp, 'para', 'FORMATTED', exst )
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/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
H A D | hp_openfil_q.f90 | 29 LOGICAL :: exst, exst_mem local 45 CALL open_buffer (iuwfc, 'wfc', lrwfc, io_level, exst_mem, exst, tmp_dir) 46 IF (.NOT.exst .AND. .NOT.exst_mem) & 58 CALL open_buffer (iudvwfc, 'dvwfc', lrdvwfc, io_level, exst_mem, exst, tmp_dir) 64 CALL open_buffer (iudwfc, 'dwfc', lrdwfc, io_level, exst_mem, exst, tmp_dir) 70 CALL open_buffer (iuatswfc, 'satwfc', nwordwfcU, io_level, exst_mem, exst, tmp_dir)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | io_selfen.f90 | 52 LOGICAL :: exst local 154 LOGICAL :: exst local 181 INQUIRE(FILE = name1, EXIST = exst) 183 IF (exst) THEN ! read the file 225 CALL mp_bcast(exst, ionode_id, world_comm) 227 IF (exst) THEN 282 LOGICAL :: exst local 389 LOGICAL :: exst local 423 INQUIRE(FILE = name1, EXIST = exst) 425 IF (exst) THEN ! read the file [all …]
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/dports/cad/feappv/feappv-4.1i/program/ |
H A D | pdelfl.f | 27 logical exst,isopen local 49 inquire(file=fname,exist=exst) 50 if(exst) then 63 inquire(file=fname,exist=exst,opened=isopen) 64 if(exst) then
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H A D | pinstall.f | 33 logical pcomp,cksep,exst, flag, tinput local 42 inquire(file='feap.ins',exist=exst) 43 if(exst) then 48 inquire(file='./.feap.ins',exist=exst) 49 if(exst) then 54 if(exst) then
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H A D | peigsv.f | 31 logical exst,palloc local 51 inquire(file = lct , exist = exst ) 52 if(exst) then 65 exst = palloc( 76,'EVAL',mq , 2 ) 66 exst = palloc( 77,'EVEC',mq*neq, 2 )
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H A D | opnfil.f | 2 subroutine opnfil(mac,name,iopl,ios,exst) argument 26 logical exst,cinput local 32 1 inquire(file=name,exist=exst) 33 if(exst) then
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/dports/math/libpgmath/flang-d07daf3/test/f90_correct/src/ |
H A D | na25.f90 | 30 logical :: nm, opn, exst variable 50 INQUIRE (5,EXIST=exst,NAMED=nm, OPENED=opn,IOSTAT=ios,NEXTREC=nxtrec, & 52 results(1)=exst 61 INQUIRE (6,EXIST=exst,NAMED=nm, OPENED=opn,IOSTAT=ios,NEXTREC=nxtrec, & 63 results(7) = exst
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | io_files.f90 | 154 SUBROUTINE check_tempdir ( tmp_dir, exst, pfs ) argument 167 LOGICAL, INTENT(out) :: exst, pfs local 189 exst = ( ios == -1 ) 267 LOGICAL :: exst local 282 INQUIRE(FILE = filename, EXIST = exst) 284 IF (exst) THEN 423 logical :: exst local 456 inquire (file = tempfile, exist = exst) 494 logical :: exst local 537 inquire (file = tempfile, exist = exst)
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