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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/
H A Dhnd_init_dip.F1 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)
H A Dhnd_init_dso.F1 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)
H A Dhnd_init_pso.F1 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)
H A Dhnd_init_1eelec.F1 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)
H A Dhnd_init_1emtpl.F1 subroutine int_init_1emtpl(maxbuf,maxscr,basis,mpole) argument
13 integer maxscr ! [output] scratch space needed
39 maxscr = memsize
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/
H A Dhnd_init_dip.F1 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)
H A Dhnd_init_dso.F1 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)
H A Dhnd_init_pso.F1 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)
H A Dhnd_init_1eelec.F1 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)
H A Dhnd_init_1emtpl.F1 subroutine int_init_1emtpl(maxbuf,maxscr,basis,mpole) argument
13 integer maxscr ! [output] scratch space needed
39 maxscr = memsize
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_mem.F323 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dint_mem.F323 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Drak22.F18 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Drak22.F18 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Dhess_dipder.F28 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Dhess_dipder.F28 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/
H A Dtddft_dipole.F30 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),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/
H A Dtddft_dipole.F30 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),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dmultipole.F44 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),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dmultipole.F44 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),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dhnd_elfcon.F102 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,
H A Dhnd_mtpcon.F33 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dhnd_elfcon.F102 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,
/dports/multimedia/dvbcut/dvbcut-deb-0.7.3/src/
H A Dmpegmuxer.h123 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;
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Ddim_elfcon.F33 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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