| /dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
| H A D | 30-ao_value_on_grid.py | 32 ao = dft.numint.eval_ao(cell, coords, kpt=kpts[1], deriv=0)
43 ao_kpts = dft.numint.eval_ao_kpts(cell, coords, kpts=kpts, deriv=0)
49 ao_p = dft.numint.eval_ao(cell, coords, kpt=kpts[1], deriv=1)
53 ao_p = dft.numint.eval_ao(cell, coords, kpt=kpts[1], deriv=2)
54 ao_p = dft.numint.eval_ao(cell, coords, kpt=kpts[1], deriv=3)
55 ao_p = dft.numint.eval_ao(cell, coords, kpt=kpts[1], deriv=4)
60 ao_p = dft.numint.eval_ao_kpts(cell, coords, kpts=kpts, deriv=1)
67 ao_p = dft.numint.eval_ao_kpts(cell, coords, kpts=kpts, deriv=2)
72 ao_p = dft.numint.eval_ao_kpts(cell, coords, kpts=kpts, deriv=3)
73 ao_p = dft.numint.eval_ao_kpts(cell, coords, kpts=kpts, deriv=4)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/ |
| H A D | test_numint.py | 21 from pyscf.dft import numint
23 numint.SWITCH_SIZE = 0
64 dft.numint.SWITCH_SIZE = 800
86 ao = dft.numint.eval_ao(mol, mf.grids.coords)
122 ao = dft.numint.eval_ao(mol, coords, deriv=2)
143 ni = dft.numint.NumInt()
156 ao = dft.numint.eval_ao(mol, coords, deriv=2)
243 ni = dft.numint.NumInt()
275 ni = dft.numint.NumInt()
314 ni = dft.numint.NumInt()
[all …]
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| /dports/graphics/dataplot/dataplot-2c1b27601a3b7523449de612613eadeead9a8f70/lib/10step/ |
| H A D | NUMBER_OF_DIGITS.DP | 19 let numint = 0
21 if numbabs = 0; let numint = 1; let numdec = 0; end if
23 let numint = log10(numbabs)
24 let numint = int(numint)
25 let numint = numint+1
46 print numb numint numdec
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| /dports/math/lidia/lidia-2.3.0+latte-patches-2014-10-04/src/elliptic_curves/ec_rationals/ |
| H A D | elliptic_curve_bigint.cc | 881 numint = numint+1; in calc_dvd_inf()
887 numint = numint+1; in calc_dvd_inf()
896 numint = numint+1; in calc_dvd_inf()
918 numint = numint-1; in calc_dvd_inf()
1079 long i, numint; in calc_dv_inf() local
1087 numint = 0; in calc_dv_inf()
1089 numint = 1; in calc_dv_inf()
1116 numint = 2; in calc_dv_inf()
1123 numint = 1; in calc_dv_inf()
1126 numint = 1; in calc_dv_inf()
[all …]
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| /dports/astro/pykep/pykep-2.6/src/third_party/cspice/ |
| H A D | dasadi.c | 36 integer lastwd[3], nresvc, wordno, numint; in dasadi_() local
351 numint = min(i__1,i__2); in dasadi_()
352 if (numint > 0) { in dasadi_()
359 movei_(&data[nwritn], &numint, record); in dasadi_()
363 i__2 = wordno + numint; in dasadi_()
366 nwritn += numint; in dasadi_()
367 wordno += numint; in dasadi_()
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| H A D | dasudi.c | 34 integer wordno, numint; in dasudi_() local
365 numint = min(i__1,i__2); in dasudi_()
366 if (numint > 0) { in dasudi_()
370 i__1 = wordno + numint - 1; in dasudi_()
372 nwritn += numint; in dasudi_()
373 wordno += numint; in dasudi_()
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| H A D | zzxlatei.c | 46 integer numint; in zzxlatei_() local
690 numint = lenipt / 4; in zzxlatei_()
691 if (lenipt - (numint << 2) != 0) { in zzxlatei_()
710 if (numint > *space) { in zzxlatei_()
715 errint_("#", &numint, (ftnlen)1); in zzxlatei_()
731 i__1 = numint; in zzxlatei_()
808 numint = lenipt / 4; in zzxlatei_()
809 if (lenipt - (numint << 2) != 0) { in zzxlatei_()
828 if (numint > *space) { in zzxlatei_()
833 errint_("#", &numint, (ftnlen)1); in zzxlatei_()
[all …]
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| H A D | dasrdi.c | 28 integer clsize, wordno, numint; in dasrdi_() local
277 numint = *last - *first + 1; in dasrdi_()
283 i__1 = numint, i__2 = 256 - wordno + 1; in dasrdi_()
292 while(nread < numint) { in dasrdi_()
308 i__1 = numint - nread; in dasrdi_()
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| /dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/ |
| H A D | dasadi.c | 36 integer lastwd[3], nresvc, wordno, numint; in dasadi_() local
351 numint = min(i__1,i__2); in dasadi_()
352 if (numint > 0) { in dasadi_()
359 movei_(&data[nwritn], &numint, record); in dasadi_()
363 i__2 = wordno + numint; in dasadi_()
366 nwritn += numint; in dasadi_()
367 wordno += numint; in dasadi_()
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| H A D | dasudi.c | 34 integer wordno, numint; in dasudi_() local
365 numint = min(i__1,i__2); in dasudi_()
366 if (numint > 0) { in dasudi_()
370 i__1 = wordno + numint - 1; in dasudi_()
372 nwritn += numint; in dasudi_()
373 wordno += numint; in dasudi_()
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| H A D | zzxlatei.c | 46 integer numint; in zzxlatei_() local
690 numint = lenipt / 4; in zzxlatei_()
691 if (lenipt - (numint << 2) != 0) { in zzxlatei_()
710 if (numint > *space) { in zzxlatei_()
715 errint_("#", &numint, (ftnlen)1); in zzxlatei_()
731 i__1 = numint; in zzxlatei_()
808 numint = lenipt / 4; in zzxlatei_()
809 if (lenipt - (numint << 2) != 0) { in zzxlatei_()
828 if (numint > *space) { in zzxlatei_()
833 errint_("#", &numint, (ftnlen)1); in zzxlatei_()
[all …]
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| H A D | dasrdi.c | 28 integer clsize, wordno, numint; in dasrdi_() local
277 numint = *last - *first + 1; in dasrdi_()
283 i__1 = numint, i__2 = 256 - wordno + 1; in dasrdi_()
292 while(nread < numint) { in dasrdi_()
308 i__1 = numint - nread; in dasrdi_()
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | intbdd_2e4c.F | 162 integer numint local
208 numint = int_nint_cart( ! get size of cartesian block
211 numint = numint*78
212 i_scr_ptr = numint + 1
213 newlscr = lscr - numint
217 write(luout,*)' numint :',(numint/78)
219 write(luout,*)' numint hess :',numint
235 & numint,eri,idatom)
236 call dcopy (numint,eri,1,scr,1)
237 if (nint_s.gt.numint) then
[all …]
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| H A D | int_l1eall.F | 83 integer numint, newlscr
115 numint = int_nint_cart(i_basis,ish,j_basis,jsh,0,0, 0,0)
117 iscrT = iscrS + numint
118 iscrV = iscrT + numint
119 newlscr = lscr - 3*numint
121 & newlscr,scr(3*numint+1),numint,
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| H A D | intbd_2e4c.F | 150 integer numint local
199 numint = int_nint_cart( ! get size of cartesian block
202 numint = numint*12
203 i_scr_ptr = numint + 1
204 newlscr = lscr - numint
208 write(luout,*)' numint :',(numint/12)
210 write(luout,*)' numint grad :',numint
226 & numint,eri,idatom)
227 call dcopy (numint,eri,1,scr,1)
228 if (nint_s.gt.numint) then
[all …]
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| H A D | int_l2e2c.F | 66 integer numint, newlscr
86 numint = int_nint_cart(brain,ish,ketin,jsh,0,0,0,0)
87 newlscr = lscr - numint
89 & newlscr,scr(numint+1),numint,scr)
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| H A D | int_l1eh1.F | 85 integer numint, newlscr
99 numint = int_nint_cart(i_basis,ish,j_basis,jsh, 0,0, 0,0)
100 newlscr = lscr - numint
102 & newlscr,scr(numint+1),numint,scr)
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| H A D | int_l1eke.F | 68 integer numint, newlscr
82 numint = int_nint_cart(i_basis,ish,j_basis,jsh,0,0,0,0)
83 newlscr = lscr - numint
85 & newlscr,scr(numint+1),numint,scr)
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| H A D | int_l1eov.F | 68 integer numint, newlscr
82 numint = int_nint_cart(i_basis,ish,j_basis,jsh, 0,0, 0,0)
83 newlscr = lscr - numint
85 & newlscr,scr(numint+1),numint,scr)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
| H A D | intbdd_2e4c.F | 160 integer numint local
206 numint = int_nint_cart( ! get size of cartesian block
209 numint = numint*78
210 i_scr_ptr = numint + 1
211 newlscr = lscr - numint
215 write(luout,*)' numint :',(numint/78)
217 write(luout,*)' numint hess :',numint
233 & numint,eri,idatom)
234 call dcopy (numint,eri,1,scr,1)
235 if (nint_s.gt.numint) then
[all …]
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| H A D | int_l1eall.F | 83 integer numint, newlscr
115 numint = int_nint_cart(i_basis,ish,j_basis,jsh,0,0, 0,0)
117 iscrT = iscrS + numint
118 iscrV = iscrT + numint
119 newlscr = lscr - 3*numint
121 & newlscr,scr(3*numint+1),numint,
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| H A D | intbd_2e4c.F | 150 integer numint local
199 numint = int_nint_cart( ! get size of cartesian block
202 numint = numint*12
203 i_scr_ptr = numint + 1
204 newlscr = lscr - numint
208 write(luout,*)' numint :',(numint/12)
210 write(luout,*)' numint grad :',numint
226 & numint,eri,idatom)
227 call dcopy (numint,eri,1,scr,1)
228 if (nint_s.gt.numint) then
[all …]
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| H A D | int_l2e2c.F | 66 integer numint, newlscr
86 numint = int_nint_cart(brain,ish,ketin,jsh,0,0,0,0)
87 newlscr = lscr - numint
89 & newlscr,scr(numint+1),numint,scr)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
| H A D | test_numint.py | 29 from pyscf.pbc.dft import numint
82 ni = numint.NumInt()
113 ao1 = numint.eval_ao(cell, grids.coords)
133 ni = numint.KNumInt(kpts)
155 ni = numint.NumInt()
179 ni = numint.NumInt()
186 ni = numint.KNumInt()
282 ni = numint.NumInt()
283 rho = numint.get_rho(ni, cell, dm, grids)
303 ni = numint.NumInt()
[all …]
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| /dports/math/eclib/eclib-20210318/libsrc/ |
| H A D | htconst.cc | 586 if (numint>0) in is_in_int()
616 long i,numint; in old_calc_dv_inf() local
624 { numint=1; in old_calc_dv_inf()
640 numint=2; in old_calc_dv_inf()
645 { numint=1; in old_calc_dv_inf()
652 { numint=numint-1; in old_calc_dv_inf()
661 if (numint>0) in old_calc_dv_inf()
811 numint=numint+1; in old_calc_dvd_inf()
817 numint=numint+1; in old_calc_dvd_inf()
824 numint=numint+1; in old_calc_dvd_inf()
[all …]
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