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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Dseeded_qmr_complex.F95 call ga_copy(g_work(2), g_work(3))
97 call ga_copy(g_work(3), g_work(6))
102 call ga_conjg(g_work(3), g_work(7))
163 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
167 call ga_add(ONE_C, g_work(2), -ONE_C, g_work(3), g_work(3))
168 call ga_conjg(g_work(3), g_work(7))
221 call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4))
239 call ga_add(ONE_C, g_work(6), -l_n, g_work(3), g_work(3))
269 call ga_add(ONE_C, g_work(4), -dtmp, g_work(5), g_work(5))
275 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Dseeded_qmr_real.F89 call ga_copy(g_work(2), g_work(3))
91 call ga_copy(g_work(3), g_work(6))
96 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
157 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
161 call ga_add(ONE, g_work(2), -ONE, g_work(3), g_work(3))
162 dtmp = SQRT(ga_ddot(g_work(3), g_work(3)))
210 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
227 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
255 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
261 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Dqmr_complex.F85 call ga_copy(g_work(2), g_work(3))
90 call ga_conjg(g_work(3), g_work(7))
132 d_n = ga_zdot(g_work(3), g_work(3))
144 call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4))
157 e_n = ga_zdot(g_work(4), g_work(6))
162 call ga_add(ONE_C, g_work(6), -l_n, g_work(3), g_work(3))
166 call ga_conjg(g_work(3), g_work(7))
192 call ga_add(ONE_C, g_work(4), -dtmp, g_work(5), g_work(5))
198 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
215 call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6))
[all …]
H A Dseeded_qmr_real_augment.F100 call ga_add(ONE, g_work(2), -ONE, g_work(3), g_work(3))
102 call ga_copy(g_work(3), g_work(7))
109 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
157 call ga_add(ONE, g_work(2), -ONE, g_work(3), g_work(3))
158 dtmp = SQRT(ga_ddot(g_work(3), g_work(3)))
205 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
222 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
225 scv = SQRT(ga_ddot(g_work(3), g_work(3)))
262 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
278 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Dqmr_real.F76 call ga_copy(g_work(2), g_work(3))
81 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
120 d_n = ga_ddot(g_work(3), g_work(3)) / (scv**2)
131 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
144 e_n = ga_ddot(g_work(4), g_work(6)) * scpn**2
148 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
151 scv = SQRT(ga_ddot(g_work(3), g_work(3)))
176 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
182 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
200 call ga_add(ONE, g_work(2), -ONE, g_work(6), g_work(6))
[all …]
H A Dqmr_seed_complex.F92 call ga_copy(g_work(2), g_work(3))
97 call ga_conjg(g_work(3), g_work(7))
142 d_n = ga_zdot(g_work(3), g_work(3))
154 call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4))
167 e_n = ga_zdot(g_work(4), g_work(6))
172 call ga_add(ONE_C, g_work(6), -l_n, g_work(3), g_work(3))
176 call ga_conjg(g_work(3), g_work(7))
224 call ga_add(ONE_C, g_work(4), -dtmp, g_work(5), g_work(5))
246 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
263 call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6))
[all …]
H A Dqmr_seed_real.F86 call ga_copy(g_work(2), g_work(3))
91 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
135 d_n = ga_ddot(g_work(3), g_work(3)) / (scv**2)
146 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
156 call matvec(rtdb, nlen, g_work(4), g_work(6), xyz, ldebug)
159 e_n = ga_ddot(g_work(4), g_work(6)) * scpn**2
163 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
166 scv = SQRT(ga_ddot(g_work(3), g_work(3)))
218 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
248 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Ddimqm_iterative.F27 integer g_work(8)
58 $ g_work(1)))
61 $ g_work(2)))
64 $ g_work(3)))
67 $ g_work(4)))
70 $ g_work(5)))
73 $ g_work(6)))
77 $ g_work(7)))
130 call qmr_real(rtdb, nOrder, g_work, nIter, err, ierr,
165 stat = ga_destroy(g_work(i))
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Dseeded_qmr_complex.F95 call ga_copy(g_work(2), g_work(3))
97 call ga_copy(g_work(3), g_work(6))
102 call ga_conjg(g_work(3), g_work(7))
163 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
167 call ga_add(ONE_C, g_work(2), -ONE_C, g_work(3), g_work(3))
168 call ga_conjg(g_work(3), g_work(7))
221 call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4))
239 call ga_add(ONE_C, g_work(6), -l_n, g_work(3), g_work(3))
269 call ga_add(ONE_C, g_work(4), -dtmp, g_work(5), g_work(5))
275 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Dseeded_qmr_real.F89 call ga_copy(g_work(2), g_work(3))
91 call ga_copy(g_work(3), g_work(6))
96 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
157 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
161 call ga_add(ONE, g_work(2), -ONE, g_work(3), g_work(3))
162 dtmp = SQRT(ga_ddot(g_work(3), g_work(3)))
210 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
227 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
255 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
261 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Dqmr_complex.F85 call ga_copy(g_work(2), g_work(3))
90 call ga_conjg(g_work(3), g_work(7))
132 d_n = ga_zdot(g_work(3), g_work(3))
144 call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4))
157 e_n = ga_zdot(g_work(4), g_work(6))
162 call ga_add(ONE_C, g_work(6), -l_n, g_work(3), g_work(3))
166 call ga_conjg(g_work(3), g_work(7))
192 call ga_add(ONE_C, g_work(4), -dtmp, g_work(5), g_work(5))
198 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
215 call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6))
[all …]
H A Dseeded_qmr_real_augment.F100 call ga_add(ONE, g_work(2), -ONE, g_work(3), g_work(3))
102 call ga_copy(g_work(3), g_work(7))
109 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
157 call ga_add(ONE, g_work(2), -ONE, g_work(3), g_work(3))
158 dtmp = SQRT(ga_ddot(g_work(3), g_work(3)))
205 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
222 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
225 scv = SQRT(ga_ddot(g_work(3), g_work(3)))
262 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
278 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Dqmr_real.F76 call ga_copy(g_work(2), g_work(3))
81 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
120 d_n = ga_ddot(g_work(3), g_work(3)) / (scv**2)
131 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
144 e_n = ga_ddot(g_work(4), g_work(6)) * scpn**2
148 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
151 scv = SQRT(ga_ddot(g_work(3), g_work(3)))
176 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
182 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
200 call ga_add(ONE, g_work(2), -ONE, g_work(6), g_work(6))
[all …]
H A Dqmr_seed_complex.F92 call ga_copy(g_work(2), g_work(3))
97 call ga_conjg(g_work(3), g_work(7))
142 d_n = ga_zdot(g_work(3), g_work(3))
154 call ga_add(ONE_C, g_work(3), -dtmp, g_work(4), g_work(4))
167 e_n = ga_zdot(g_work(4), g_work(6))
172 call ga_add(ONE_C, g_work(6), -l_n, g_work(3), g_work(3))
176 call ga_conjg(g_work(3), g_work(7))
224 call ga_add(ONE_C, g_work(4), -dtmp, g_work(5), g_work(5))
246 call ga_add(ONE_C, g_work(1), dtmp, g_work(5), g_work(1))
263 call ga_add(ONE_C, g_work(2), -ONE, g_work(6), g_work(6))
[all …]
H A Dqmr_seed_real.F86 call ga_copy(g_work(2), g_work(3))
91 res_0 = SQRT(ga_ddot(g_work(3), g_work(3)))
135 d_n = ga_ddot(g_work(3), g_work(3)) / (scv**2)
146 call ga_add(ONE, g_work(3), -dtmp, g_work(4), g_work(4))
156 call matvec(rtdb, nlen, g_work(4), g_work(6), xyz, ldebug)
159 e_n = ga_ddot(g_work(4), g_work(6)) * scpn**2
163 call ga_add(ONE, g_work(6), -l_n, g_work(3), g_work(3))
166 scv = SQRT(ga_ddot(g_work(3), g_work(3)))
218 call ga_add(ONE, g_work(4), -dtmp, g_work(5), g_work(5))
248 call ga_add(ONE, g_work(1), dtmp, g_work(5), g_work(1))
[all …]
H A Ddimqm_iterative.F27 integer g_work(8)
58 $ g_work(1)))
61 $ g_work(2)))
64 $ g_work(3)))
67 $ g_work(4)))
70 $ g_work(5)))
73 $ g_work(6)))
77 $ g_work(7)))
130 call qmr_real(rtdb, nOrder, g_work, nIter, err, ierr,
165 stat = ga_destroy(g_work(i))
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A DCalcPerturbedTDPmat1.F63 integer g_ptmp, g_eig1, g_work
161 call ga_zero(g_work)
265 & g_work ,1,naos,1,naos)
282 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
291 call ga_transpose(g_work, g_ptmp)
298 call ga_transpose(g_ptmp,g_work)
333 call ga_zero(g_work)
393 & g_work ,1,naos,1,naos)
399 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
401 call ga_transpose(g_work, g_ptmp)
[all …]
H A DCalcPerturbedTDPmat1_opt.F242 integer g_ptmp,g_eig1,g_work
399 call ga_zero(g_work)
414 call ga_print(g_work)
421 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
446 if (.not.ga_destroy(g_work))
623 call ga_zero(g_work)
769 & g_work ,1,naos,1,naos)
786 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
880 call ga_zero(g_work)
940 & g_work,1,naos,1,naos)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A DCalcPerturbedTDPmat1.F63 integer g_ptmp, g_eig1, g_work
161 call ga_zero(g_work)
265 & g_work ,1,naos,1,naos)
282 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
291 call ga_transpose(g_work, g_ptmp)
298 call ga_transpose(g_ptmp,g_work)
333 call ga_zero(g_work)
393 & g_work ,1,naos,1,naos)
399 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
401 call ga_transpose(g_work, g_ptmp)
[all …]
H A DCalcPerturbedTDPmat1_opt.F242 integer g_ptmp,g_eig1,g_work
399 call ga_zero(g_work)
414 call ga_print(g_work)
421 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
446 if (.not.ga_destroy(g_work))
623 call ga_zero(g_work)
769 & g_work ,1,naos,1,naos)
786 call ga_add(1d0,g_ptmp,1d0,g_work,g_work)
880 call ga_zero(g_work)
940 & g_work,1,naos,1,naos)
[all …]
/dports/graphics/azpainterb/azpainterb-1.1.3/src/image/
H A DTileImage_draw_brush.c276 g_work.lastx = x; in TileImage_beginDrawBrush_free()
277 g_work.lasty = y; in TileImage_beginDrawBrush_free()
279 g_work.t = 0; in TileImage_beginDrawBrush_free()
289 g_work.curve_pt[1] = g_work.curve_pt[0]; in TileImage_beginDrawBrush_free()
290 g_work.curve_pt[2] = g_work.curve_pt[0]; in TileImage_beginDrawBrush_free()
359 g_work.lastx = x; in _drawbrush_curveline()
360 g_work.lasty = y; in _drawbrush_curveline()
379 g_work.curve_pt[i] = g_work.curve_pt[i + 1]; in TileImage_drawBrushFree()
386 g_work.lastx, g_work.lasty, x, y, in TileImage_drawBrushFree()
387 g_work.lastpress, pressure, g_work.t); in TileImage_drawBrushFree()
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dga_it_proj.F78 subroutine ga_precond_project(g_x, shift, precond, g_work) argument
85 integer g_work local
121 call ga_copy_patch('n', g_x, 1, n, 1, 1, g_work, 1, n, 1, 1)
128 $ 1.0d0, g_work, 1, n, 1, 1,
130 $ g_work, 1, n, 1, 1)
133 call precond(g_work, shift)
137 $ g_work, 'n', 1, n, 1, 1,
140 $ 1.0d0, g_work, 1, n, 1, 1,
142 $ g_work, 1, n, 1, 1)
153 $ 1.0d0, g_work, 1, n, 1, 1,
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/
H A Dga_it_proj.F78 subroutine ga_precond_project(g_x, shift, precond, g_work) argument
85 integer g_work local
121 call ga_copy_patch('n', g_x, 1, n, 1, 1, g_work, 1, n, 1, 1)
128 $ 1.0d0, g_work, 1, n, 1, 1,
130 $ g_work, 1, n, 1, 1)
133 call precond(g_work, shift)
137 $ g_work, 'n', 1, n, 1, 1,
140 $ 1.0d0, g_work, 1, n, 1, 1,
142 $ g_work, 1, n, 1, 1)
153 $ 1.0d0, g_work, 1, n, 1, 1,
[all …]
/dports/graphics/azpainter/azpainter-2.1.7/src/image/
H A DTileImage_draw_brush.c297 g_work.lastx = x; in TileImage_beginDrawBrush_free()
298 g_work.lasty = y; in TileImage_beginDrawBrush_free()
300 g_work.t = 0; in TileImage_beginDrawBrush_free()
310 g_work.curve_pt[1] = g_work.curve_pt[0]; in TileImage_beginDrawBrush_free()
311 g_work.curve_pt[2] = g_work.curve_pt[0]; in TileImage_beginDrawBrush_free()
373 g_work.lastx = x; in _drawbrush_curveline()
374 g_work.lasty = y; in _drawbrush_curveline()
393 g_work.curve_pt[i] = g_work.curve_pt[i + 1]; in TileImage_drawBrushFree()
400 g_work.lastx, g_work.lasty, x, y, in TileImage_drawBrushFree()
401 g_work.lastpress, pressure, g_work.t); in TileImage_drawBrushFree()
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/cphf/
H A Dcphf_solve2.F27 integer g_grad, g_work,
267 $ g_work)
283 residual = sqrt(ga_ddot(g_work, g_work))
320 & g_work, ! out: RE guess
347 call uhf_precond(g_work,0.0d0)
373 call rohf_hessv_precond(g_work,0.0d0)
379 call ga_lkain_ext(rtdb,g_work, g_grad, rohf_hessv2,
385 call ga_lkain(rtdb,g_work, g_grad, rohf_hessv2,
431 call ga_copy_patch('n',g_work,1,vlen,1 ,nvec,
438 if(.not.file_write_ga(cphf_sol,g_work))
[all …]

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