/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mp2_grad/ |
H A D | mp2_lai_fock_uhf.F | 102 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)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/mp2_grad/ |
H A D | mp2_lai_fock_uhf.F | 102 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)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/etrans/ |
H A D | et_fock.F | 78 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)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/etrans/ |
H A D | et_fock.F | 78 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)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
H A D | util_scalapack.F | 1 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | aoresponse_giao_rhs.F | 60 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) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | aoresponse_giao_rhs.F | 60 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) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | rohf_diis.F | 30 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 [all …]
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H A D | rohf_canon.F | 14 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(*) [all …]
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H A D | rhf_dens_mo.F | 27 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,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | rohf_diis.F | 30 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 [all …]
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H A D | rhf_dens_mo.F | 27 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,
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H A D | rohf_canon.F | 14 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, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
H A D | diis_hamwgt_so.F | 16 & 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))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
H A D | diis_hamwgt_so.F | 16 & 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))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/ |
H A D | tce_ao1e.F | 228 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)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/ |
H A D | tce_ao1e.F | 228 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)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/dft/ |
H A D | dft_3dacc.F | 1 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/dft/ |
H A D | dft_3dacc.F | 1 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)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | uhf_fock_finish.F | 70 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)
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H A D | uhf_fock_setup.F | 93 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)
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H A D | shell_fock_build_ext.F | 7 & 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)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | uhf_fock_setup.F | 93 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)
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H A D | uhf_fock_finish.F | 70 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)
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H A D | shell_fock_build_ext.F | 7 & 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)) [all …]
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