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Searched refs:g_fock (Results 1 – 25 of 114) sorted by relevance

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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/
H A Dmp2_lai_fock_uhf.F102 call ga_zero(g_fock(i))
147 call ga_dadd(one, g_fock(1), one, g_fock(4), g_fock(1))
148 call ga_dadd(one, g_fock(3), one, g_fock(2), g_fock(3))
149 call ga_symmetrize(g_fock(1))
150 call ga_symmetrize(g_fock(3))
158 $ g_fock(1), 1, nbf, 1, nbf,
236 call ga_zero(g_fock(i))
279 call ga_dadd(one, g_fock(1), one, g_fock(4), g_fock(1))
280 call ga_dadd(one, g_fock(3), one, g_fock(2), g_fock(3))
281 call ga_symmetrize(g_fock(1))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/
H A Dmp2_lai_fock_uhf.F102 call ga_zero(g_fock(i))
147 call ga_dadd(one, g_fock(1), one, g_fock(4), g_fock(1))
148 call ga_dadd(one, g_fock(3), one, g_fock(2), g_fock(3))
149 call ga_symmetrize(g_fock(1))
150 call ga_symmetrize(g_fock(3))
158 $ g_fock(1), 1, nbf, 1, nbf,
236 call ga_zero(g_fock(i))
279 call ga_dadd(one, g_fock(1), one, g_fock(4), g_fock(1))
280 call ga_dadd(one, g_fock(3), one, g_fock(2), g_fock(3))
281 call ga_symmetrize(g_fock(1))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/etrans/
H A Det_fock.F78 call ga_zero(g_fock(i))
119 $ tol2e, .false., g_dens, g_fock, .false.)
126 omega2 = omega2 + ga_ddot (g_fock(1),g_dens(1))
127 omega2 = omega2 + ga_ddot (g_fock(1),g_dens(2))
128 omega2 = omega2 + ga_ddot (g_fock(2),g_dens(1))
129 omega2 = omega2 + ga_ddot (g_fock(2),g_dens(2))
130 omega2 = omega2 - ga_ddot (g_fock(3),g_dens(1))
131 omega2 = omega2 - ga_ddot (g_fock(4),g_dens(2))
181 $ tol2e, .false., g_dens, g_fock, .true.)
184 call ga_antisymmetrize (g_fock(i))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/etrans/
H A Det_fock.F78 call ga_zero(g_fock(i))
119 $ tol2e, .false., g_dens, g_fock, .false.)
126 omega2 = omega2 + ga_ddot (g_fock(1),g_dens(1))
127 omega2 = omega2 + ga_ddot (g_fock(1),g_dens(2))
128 omega2 = omega2 + ga_ddot (g_fock(2),g_dens(1))
129 omega2 = omega2 + ga_ddot (g_fock(2),g_dens(2))
130 omega2 = omega2 - ga_ddot (g_fock(3),g_dens(1))
131 omega2 = omega2 - ga_ddot (g_fock(4),g_dens(2))
181 $ tol2e, .false., g_dens, g_fock, .true.)
184 call ga_antisymmetrize (g_fock(i))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dutil_scalapack.F1 subroutine util_diag_std(g_fock,g_evecs,evals) argument
4 integer g_fock ! matrix to diagonalize local
15 call ga_inquire(g_fock, type, dim1, dim2)
17 call ga_diag_std_seq(g_fock, g_evecs, evals)
26 call ga_pdsyevr(g_fock, g_evecs, evals, nb, mout)
28 call ga_pdsyevd(g_fock, g_evecs, evals, nb)
31 call ga_pdsyevd(g_fock, g_evecs, evals, nb)
35 call ga_diag_std(g_fock, g_evecs, evals)
38 call ga_diag_std_seq(g_fock, g_evecs, evals)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Daoresponse_giao_rhs.F60 integer g_u, g_fock, g_d1, g_temp
198 call ga_zero(g_fock)
310 write (luout,*) 'g_fock =',g_fock
312 call ga_print(g_fock)
330 $ g_fock,clo,chi,
335 call ga_zero(g_fock)
352 $ g_fock, clo,chi )
363 & 1.0d0,g_fock,clo,chi,
379 if (.not.ga_destroy(g_fock)) call
434 call ga_zero(g_fock)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Daoresponse_giao_rhs.F60 integer g_u, g_fock, g_d1, g_temp
198 call ga_zero(g_fock)
310 write (luout,*) 'g_fock =',g_fock
312 call ga_print(g_fock)
330 $ g_fock,clo,chi,
335 call ga_zero(g_fock)
352 $ g_fock, clo,chi )
363 & 1.0d0,g_fock,clo,chi,
379 if (.not.ga_destroy(g_fock)) call
434 call ga_zero(g_fock)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Drohf_diis.F30 integer g_fock local
109 $ 0, 0, g_fock)) call
155 call rohf_get_fock( g_fock )
166 $ g_over, 0.d0, g_fock )
168 $ g_fock, 0.d0, g_tmp )
170 $ g_tmp, 0.d0, g_fock )
199 $ g_fock, odo_diis )
204 call scf_dump_evp_input(rtdb,g_fock,g_over)
287 if (.not. ga_destroy(g_fock)) call errquit
318 integer g_fock local
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H A Drohf_canon.F14 integer g_u, g_fock, g_tmp
38 $ 32, 32, g_fock)) call errquit
41 call rohf_get_fock(g_fock)
46 call ga_pdsyev(g_fock, g_u, dbl_mb(k_eval), 0)
48 call ga_diag_std(g_fock, g_u, dbl_mb(k_eval))
51 call ga_diag_std_seq(g_fock, g_u, dbl_mb(k_eval))
63 $ (g_fock, g_u, dbl_mb(k_eval+nclosed),
69 $ call rohf_canon_subspace(g_fock, g_u,
124 if (.not. ga_destroy(g_fock))
136 integer g_fock, g_u, ilo, ihi, irs(*)
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H A Drhf_dens_mo.F27 integer g_fock, g_over, g_hcore, g_tmp, g_mofock, g_u
47 g_fock = ga_create_atom_blocked(geom, basis,'Temp Fock')
82 call ga_zero(g_fock)
88 $ call rhf_fock_2e(geom, basis, g_dens, g_fock, tol2e,
96 etwo = 0.5d0*ga_ddot(g_fock,g_dens)
98 call ga_dadd(1.d0,g_hcore,1.d0,g_fock,g_fock)
104 call sym_symmetrize(geom, basis, .false., g_fock)
114 call two_index_transf(g_fock, g_mocf, g_mocf, g_tmp, g_mofock )
115 if (.not. ga_destroy(g_fock)) call errquit('rhf_d_m: ga?',0,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Drohf_diis.F30 integer g_fock
109 $ 0, 0, g_fock)) call
155 call rohf_get_fock( g_fock )
166 $ g_over, 0.d0, g_fock )
168 $ g_fock, 0.d0, g_tmp )
170 $ g_tmp, 0.d0, g_fock )
199 $ g_fock, odo_diis )
204 call scf_dump_evp_input(rtdb,g_fock,g_over)
287 if (.not. ga_destroy(g_fock)) call errquit
318 integer g_fock
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H A Drhf_dens_mo.F27 integer g_fock, g_over, g_hcore, g_tmp, g_mofock, g_u
47 g_fock = ga_create_atom_blocked(geom, basis,'Temp Fock')
82 call ga_zero(g_fock)
88 $ call rhf_fock_2e(geom, basis, g_dens, g_fock, tol2e,
96 etwo = 0.5d0*ga_ddot(g_fock,g_dens)
98 call ga_dadd(1.d0,g_hcore,1.d0,g_fock,g_fock)
104 call sym_symmetrize(geom, basis, .false., g_fock)
114 call two_index_transf(g_fock, g_mocf, g_mocf, g_tmp, g_mofock )
115 if (.not. ga_destroy(g_fock)) call errquit('rhf_d_m: ga?',0,
H A Drohf_canon.F14 integer g_u, g_fock, g_tmp
38 $ 32, 32, g_fock)) call errquit
41 call rohf_get_fock(g_fock)
44 call util_diag_std(g_fock, g_u, dbl_mb(k_eval))
55 $ (g_fock, g_u, dbl_mb(k_eval+nclosed),
61 $ call rohf_canon_subspace(g_fock, g_u,
116 if (.not. ga_destroy(g_fock))
128 integer g_fock, g_u, ilo, ihi, irs(*)
145 call rohf_canon_sub0(g_fock, g_u, evals, ilo, ihi,
153 subroutine rohf_canon_sub0(g_fock, g_u, evals, ilo, ihi,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/
H A Ddiis_hamwgt_so.F16 & g_fock,g_diis,g_tmp)
21 integer g_fock(2)
41 * g_fock(1),1,nbf,1,nbf,
44 * g_fock(2),1,nbf,1,nbf,
63 * anum,g_fock(1),1,nbf,1,nbf,
65 call ga_copy(g_tmp(1),g_fock(1))
68 * anum,g_fock(2),1,nbf,1,nbf,
70 call ga_copy(g_tmp(2),g_fock(2))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/
H A Ddiis_hamwgt_so.F16 & g_fock,g_diis,g_tmp)
21 integer g_fock(2)
41 * g_fock(1),1,nbf,1,nbf,
44 * g_fock(2),1,nbf,1,nbf,
63 * anum,g_fock(1),1,nbf,1,nbf,
65 call ga_copy(g_tmp(1),g_fock(1))
68 * anum,g_fock(2),1,nbf,1,nbf,
70 call ga_copy(g_tmp(2),g_fock(2))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/
H A Dtce_ao1e.F228 call ga_zero(g_fock(i))
271 1 jf,kf,tol2e,.false.,g_dens,g_fock,.false.)
282 1 jf,kf,tol2e,.false.,g_dens,g_fock,.false.)
285 call ga_add(1.0d0,g_hcore,1.0d0,g_fock(1),g_ao1e(1))
288 call ga_add(1.0d0,g_hcore,1.0d0,g_fock(1),g_ao1e(1))
289 call ga_add(1.0d0,g_ao1e(1),1.0d0,g_fock(2),g_ao1e(1))
290 call ga_add(1.0d0,g_ao1e(1),-1.0d0,g_fock(3),g_ao1e(1))
291 call ga_add(1.0d0,g_hcore,1.0d0,g_fock(1),g_ao1e(2))
292 call ga_add(1.0d0,g_ao1e(2),1.0d0,g_fock(2),g_ao1e(2))
293 call ga_add(1.0d0,g_ao1e(2),-1.0d0,g_fock(4),g_ao1e(2))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/
H A Dtce_ao1e.F228 call ga_zero(g_fock(i))
271 1 jf,kf,tol2e,.false.,g_dens,g_fock,.false.)
282 1 jf,kf,tol2e,.false.,g_dens,g_fock,.false.)
285 call ga_add(1.0d0,g_hcore,1.0d0,g_fock(1),g_ao1e(1))
288 call ga_add(1.0d0,g_hcore,1.0d0,g_fock(1),g_ao1e(1))
289 call ga_add(1.0d0,g_ao1e(1),1.0d0,g_fock(2),g_ao1e(1))
290 call ga_add(1.0d0,g_ao1e(1),-1.0d0,g_fock(3),g_ao1e(1))
291 call ga_add(1.0d0,g_hcore,1.0d0,g_fock(1),g_ao1e(2))
292 call ga_add(1.0d0,g_ao1e(2),1.0d0,g_fock(2),g_ao1e(2))
293 call ga_add(1.0d0,g_ao1e(2),-1.0d0,g_fock(4),g_ao1e(2))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/dft/
H A Ddft_3dacc.F1 subroutine dft_3dacc(g_fock,buf,imat,imat2, argument
5 integer g_fock
22 call nga_acc(g_fock, lo, hi, buf, ld, 1d0)
25 subroutine dft_3dget(g_fock,buf,imat, argument
29 integer g_fock
40 call nga_inquire(g_fock, ityp, ndim, dims)
59 call nga_get(g_fock, lo, hi, buf, ld)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/dft/
H A Ddft_3dacc.F1 subroutine dft_3dacc(g_fock,buf,imat,imat2, argument
5 integer g_fock
22 call nga_acc(g_fock, lo, hi, buf, ld, 1d0)
25 subroutine dft_3dget(g_fock,buf,imat, argument
29 integer g_fock
40 call nga_inquire(g_fock, ityp, ndim, dims)
59 call nga_get(g_fock, lo, hi, buf, ld)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Duhf_fock_finish.F70 subroutine uhf_fock_finish(g_dens, g_fock, jfac, kfac, argument
88 integer g_fock ! [input/output] Fock matrices
184 call nga_add_patch(one,g_fock,alo,ahi,
185 & one,g_fock,blo,bhi,
198 call nga_add_patch(mone,g_fock,alo,ahi,
206 call nga_add_patch(mone,g_fock,alo,ahi,
212 if (.not. ga_destroy(g_fock)) call errquit
215 g_fock = g_fock2
231 call nga_print_patch(g_fock,alo,ahi,0)
H A Duhf_fock_setup.F93 subroutine uhf_fock_setup(g_dens, g_fock, jfac, kfac, argument
113 integer g_fock ! [input/output] Fock matrices
215 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
218 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
223 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
226 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
228 if (.not. ga_destroy(g_fock)) call errquit
231 g_fock = g_fock2
244 call ga_print(g_fock)
H A Dshell_fock_build_ext.F7 & g_dens, g_fock)
28 integer g_dens, g_fock
188 $ g_dens, g_fock,
289 integer g_dens(*),g_fock(*),
545 call ga_print(g_fock(ipm))
553 call ga_symmetrize(g_fock(1))
554 call ga_antisymmetrize(g_fock(2))
556 call ga_symmetrize(g_fock(1))
557 call ga_antisymmetrize(g_fock(2))
558 call ga_symmetrize(g_fock(3))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Duhf_fock_setup.F93 subroutine uhf_fock_setup(g_dens, g_fock, jfac, kfac, argument
113 integer g_fock ! [input/output] Fock matrices
215 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
218 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
223 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
226 call nga_copy_patch('N',g_fock,alo,ahi,g_fock2,blo,bhi)
228 if (.not. ga_destroy(g_fock)) call errquit
231 g_fock = g_fock2
244 call ga_print(g_fock)
H A Duhf_fock_finish.F70 subroutine uhf_fock_finish(g_dens, g_fock, jfac, kfac, argument
88 integer g_fock ! [input/output] Fock matrices
184 call nga_add_patch(one,g_fock,alo,ahi,
185 & one,g_fock,blo,bhi,
198 call nga_add_patch(mone,g_fock,alo,ahi,
206 call nga_add_patch(mone,g_fock,alo,ahi,
212 if (.not. ga_destroy(g_fock)) call errquit
215 g_fock = g_fock2
231 call nga_print_patch(g_fock,alo,ahi,0)
H A Dshell_fock_build_ext.F7 & g_dens, g_fock)
28 integer g_dens, g_fock
188 $ g_dens, g_fock,
289 integer g_dens(*),g_fock(*),
545 call ga_print(g_fock(ipm))
553 call ga_symmetrize(g_fock(1))
554 call ga_antisymmetrize(g_fock(2))
556 call ga_symmetrize(g_fock(1))
557 call ga_antisymmetrize(g_fock(2))
558 call ga_symmetrize(g_fock(3))
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