/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/ |
H A D | hnd_init_dip.F | 1 subroutine int_init_dip(maxbuf,maxscr,basis) argument 13 integer maxscr ! [output] scratch space needed 39 maxscr = 9*lmax*(lmax+1) 40 maxscr = max(maxbuf,maxscr) 52 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_dso.F | 1 subroutine int_init_dso(maxbuf,maxscr,basis,npt) argument 13 integer maxscr ! [output] scratch space needed 43 maxscr = 3*iblk 44 maxscr = max(maxbuf,maxscr) 56 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_pso.F | 1 subroutine int_init_pso(maxbuf,maxscr,basis,npt) argument 13 integer maxscr ! [output] scratch space needed 42 maxscr = 3*iblk 43 maxscr = max(maxbuf,maxscr) 55 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_1eelec.F | 1 subroutine int_init_1eelec(maxbuf,maxscr,basis,nder,npt) argument 13 integer maxscr ! [output] scratch space needed 38 maxscr = 3*lmax*lmax*mroots 39 if (nder.ge.1) maxscr = (nder+1)*maxscr 54 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_1emtpl.F | 1 subroutine int_init_1emtpl(maxbuf,maxscr,basis,mpole) argument 13 integer maxscr ! [output] scratch space needed 39 maxscr = memsize
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/ |
H A D | hnd_init_dip.F | 1 subroutine int_init_dip(maxbuf,maxscr,basis) argument 13 integer maxscr ! [output] scratch space needed 39 maxscr = 9*lmax*(lmax+1) 40 maxscr = max(maxbuf,maxscr) 52 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_dso.F | 1 subroutine int_init_dso(maxbuf,maxscr,basis,npt) argument 13 integer maxscr ! [output] scratch space needed 43 maxscr = 3*iblk 44 maxscr = max(maxbuf,maxscr) 56 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_pso.F | 1 subroutine int_init_pso(maxbuf,maxscr,basis,npt) argument 13 integer maxscr ! [output] scratch space needed 42 maxscr = 3*iblk 43 maxscr = max(maxbuf,maxscr) 55 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_1eelec.F | 1 subroutine int_init_1eelec(maxbuf,maxscr,basis,nder,npt) argument 13 integer maxscr ! [output] scratch space needed 38 maxscr = 3*lmax*lmax*mroots 39 if (nder.ge.1) maxscr = (nder+1)*maxscr 54 maxscr = max(maxscr,maxbuf)
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H A D | hnd_init_1emtpl.F | 1 subroutine int_init_1emtpl(maxbuf,maxscr,basis,mpole) argument 13 integer maxscr ! [output] scratch space needed 39 maxscr = memsize
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_mem.F | 323 subroutine int_mem_dipole(maxbuf, maxscr, argument 334 integer maxscr !< [Output] maximum scratch size for dipole routines local 346 maxscr = mem_3ov ! should always work for dipole integrals 363 subroutine int_mem_dipole_l(maxbuf, maxscr, argument 374 integer maxscr !< [Output] maximum scratch size for dipole routines local 386 maxscr = mem_3ov ! should always work for dipole integrals 401 subroutine intd_mem_dipole(maxbuf, maxscr, argument 413 integer maxscr !< [Output] maximum scratch size for dipole routines local 422 call int_mem_dipole(maxbuf,maxscr,basisin_i,basisin_j,lval_max) 431 subroutine intd_mem_dipole_l(maxbuf, maxscr, argument [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_mem.F | 323 subroutine int_mem_dipole(maxbuf, maxscr, argument 334 integer maxscr !< [Output] maximum scratch size for dipole routines 346 maxscr = mem_3ov ! should always work for dipole integrals 363 subroutine int_mem_dipole_l(maxbuf, maxscr, argument 374 integer maxscr !< [Output] maximum scratch size for dipole routines 386 maxscr = mem_3ov ! should always work for dipole integrals 401 subroutine intd_mem_dipole(maxbuf, maxscr, argument 413 integer maxscr !< [Output] maximum scratch size for dipole routines 422 call int_mem_dipole(maxbuf,maxscr,basisin_i,basisin_j,lval_max) 431 subroutine intd_mem_dipole_l(maxbuf, maxscr, argument [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
H A D | rak22.F | 18 integer szbuf, maxg, maxscr, lmax, nshell 50 call intb_mem_2e4c(maxg,maxscr) 51 maxscr = maxscr + szbuf 52 maxscr = maxscr + maxscr/5 + 1 53 maxscr = max(51000,maxscr) 56 size_scr = maxscr
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
H A D | rak22.F | 18 integer szbuf, maxg, maxscr, lmax, nshell 50 call intb_mem_2e4c(maxg,maxscr) 51 maxscr = maxscr + szbuf 52 maxscr = maxscr + maxscr/5 + 1 53 maxscr = max(51000,maxscr) 56 size_scr = maxscr
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | hess_dipder.F | 28 integer lmax, maxbuf, maxscr, maxd 56 call int_mem_dipole(maxbuf,maxscr,basis,basis,lmax) 58 maxscr = max(100000,maxscr) 62 if (.not. ma_push_get(mt_dbl,maxscr,'intd scratch', 111 & lmax, center, maxscr, dbl_mb(k_scr), 321 integer lmax, maxbuf, maxscr, maxd 346 call int_mem_dipole(maxbuf,maxscr,basis,basis,lmax) 348 maxscr = max(100000,maxscr) 349 maxscr = max(maxscr, maxbuf) ! this allows it to be used for temp 353 if (.not. ma_push_get(mt_dbl,maxscr,'intd scratch', [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | hess_dipder.F | 28 integer lmax, maxbuf, maxscr, maxd 56 call int_mem_dipole(maxbuf,maxscr,basis,basis,lmax) 58 maxscr = max(100000,maxscr) 62 if (.not. ma_push_get(mt_dbl,maxscr,'intd scratch', 111 & lmax, center, maxscr, dbl_mb(k_scr), 321 integer lmax, maxbuf, maxscr, maxd 346 call int_mem_dipole(maxbuf,maxscr,basis,basis,lmax) 348 maxscr = max(100000,maxscr) 349 maxscr = max(maxscr, maxbuf) ! this allows it to be used for temp 353 if (.not. ma_push_get(mt_dbl,maxscr,'intd scratch', [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/ |
H A D | tddft_dipole.F | 30 integer nshell, noperators, maxang, maxscr, me, nproc 70 call int_mem_dipole(lmpmax,maxscr,basis,basis,lmax) 71 maxscr = max(100000,maxscr) 77 if(.not. ma_push_get(mt_dbl, maxscr, 'mult:scr', l_scr, k_scr)) 78 & call errquit('multipole: cannot allocate scratch', maxscr, 116 & lmax, center, maxscr, dbl_mb(k_scr),
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/ |
H A D | tddft_dipole.F | 30 integer nshell, noperators, maxang, maxscr, me, nproc 70 call int_mem_dipole(lmpmax,maxscr,basis,basis,lmax) 71 maxscr = max(100000,maxscr) 77 if(.not. ma_push_get(mt_dbl, maxscr, 'mult:scr', l_scr, k_scr)) 78 & call errquit('multipole: cannot allocate scratch', maxscr, 116 & lmax, center, maxscr, dbl_mb(k_scr),
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | multipole.F | 44 integer nshell, noperators, maxang, maxscr, me, nproc 71 call int_mem_dipole(lmpmax,maxscr,basis,basis,lmax) 72 maxscr = max(100000,maxscr) 78 if(.not. ma_push_get(mt_dbl, maxscr, 'mult:scr', l_scr, k_scr)) 79 & call errquit('multipole: cannot allocate scratch', maxscr, 118 & lmax, center, maxscr, dbl_mb(k_scr),
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | multipole.F | 44 integer nshell, noperators, maxang, maxscr, me, nproc 71 call int_mem_dipole(lmpmax,maxscr,basis,basis,lmax) 72 maxscr = max(100000,maxscr) 78 if(.not. ma_push_get(mt_dbl, maxscr, 'mult:scr', l_scr, k_scr)) 79 & call errquit('multipole: cannot allocate scratch', maxscr, 118 & lmax, center, maxscr, dbl_mb(k_scr),
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | hnd_elfcon.F | 102 integer maxbuf, maxscr, i 119 call int_init_1eelec(maxbuf,maxscr,basis,nder,npt) 168 call int_init_1eelec(maxbuf,maxscr,basis,nder,npt_pass) 172 maxscr=max(maxbuf_pass,maxscr) 176 if (.not. ma_push_get(mt_dbl,maxscr,'scratch',l_scr,k_scr)) 188 maxscr=maxbuf_pass 255 call int_1eelec(basis,ishell,basis,jshell,maxscr,
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H A D | hnd_mtpcon.F | 33 integer maxbuf, maxscr, ncomp, mtpint local 42 call int_init_1emtpl(maxbuf,maxscr,basis,mpole) 53 if (.not. ma_push_get(mt_dbl,maxscr,'scratch',l_scr,k_scr)) 93 & maxscr,dbl_mb(k_scr),maxbuf,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | hnd_elfcon.F | 102 integer maxbuf, maxscr, i 119 call int_init_1eelec(maxbuf,maxscr,basis,nder,npt) 168 call int_init_1eelec(maxbuf,maxscr,basis,nder,npt_pass) 172 maxscr=max(maxbuf_pass,maxscr) 176 if (.not. ma_push_get(mt_dbl,maxscr,'scratch',l_scr,k_scr)) 188 maxscr=maxbuf_pass 255 call int_1eelec(basis,ishell,basis,jshell,maxscr,
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/dports/multimedia/dvbcut/dvbcut-deb-0.7.3/src/ |
H A D | mpegmuxer.h | 123 scr_t minscr,maxscr; variable 170 if (scr<maxscr) in setmaxscr() 171 maxscr=scr; in setmaxscr() 179 return maxscr; in getmaxscr() 197 return maxscr<p.maxscr;
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | dim_elfcon.F | 33 integer maxbuf, maxscr, i 42 call int_init_1eelec(maxbuf,maxscr,basis,nder,npt) 53 if (.not. ma_push_get(mt_dbl,maxscr,'scratch',l_scr,k_scr)) 90 call dim_1eelec(basis,ishell,basis,jshell,maxscr,
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