| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
| H A D | scf_vec_guess.F | 46 integer g_movecs(2), g_dens(2)
128 if (.not. ga_destroy(g_movecs))
144 call ga_copy(g_tmp, g_movecs)
204 call ga_copy(g_movecs(1),g_movecs(2))
307 & g_movecs(2))) then
313 call ga_copy(g_movecs(1), g_movecs(2))
462 call movecs_fix_phase(g_movecs)
472 call ga_print(g_movecs)
490 & nbf, g_movecs)) call errquit
545 & g_movecs(1), zero, g_dens(1))
[all …]
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| H A D | scf_sym_adap.F | 1 subroutine scf_movecs_sym_adapt(basis, g_movecs, oprint, argument
15 integer g_movecs
47 call ga_inquire(g_movecs, type, nbf, nvec)
62 if (.not. ga_duplicate(g_movecs, g_tmp, 'scfmsa'))
64 call ga_copy(g_movecs, g_tmp)
69 call sym_movecs_adapt(basis, 1d-8, g_movecs, int_mb(k_irs),
94 call ga_add(0.99d0,g_movecs,0.01d0,g_tmp,g_movecs)
96 call ga_orthog_mos(basis, g_movecs)
102 call ga_orthog_mos(basis, g_movecs)
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| H A D | rohf_diis.F | 147 call rohf_energy( g_movecs, eone, etwo, enrep, ecosmo, energy,
164 $ g_movecs, 0.d0, g_tmp )
167 call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs,
174 call rohf_errvec( g_fock, g_movecs, g_over, g_xorth,
215 call ga_copy(g_tmp, g_movecs)
230 call movecs_fix_phase(g_movecs)
236 if (.not. ga_duplicate(g_movecs, g_tmp, 'scfmsa'))
238 call two_index_transf(g_cfock, g_movecs, g_movecs, g_tmp,
242 call two_index_transf(g_oexch, g_movecs, g_movecs, g_tmp,
400 $ g_movecs, 1, nbf, 1, nclosed,
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
| H A D | scf_vec_guess.F | 46 integer g_movecs(2), g_dens(2)
128 if (.not. ga_destroy(g_movecs))
144 call ga_copy(g_tmp, g_movecs)
204 call ga_copy(g_movecs(1),g_movecs(2))
307 & g_movecs(2))) then
313 call ga_copy(g_movecs(1), g_movecs(2))
462 call movecs_fix_phase(g_movecs)
472 call ga_print(g_movecs)
490 & nbf, g_movecs)) call errquit
545 & g_movecs(1), zero, g_dens(1))
[all …]
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| H A D | scf_sym_adap.F | 1 subroutine scf_movecs_sym_adapt(basis, g_movecs, oprint, argument
15 integer g_movecs
47 call ga_inquire(g_movecs, type, nbf, nvec)
62 if (.not. ga_duplicate(g_movecs, g_tmp, 'scfmsa'))
64 call ga_copy(g_movecs, g_tmp)
69 call sym_movecs_adapt(basis, 1d-8, g_movecs, int_mb(k_irs),
94 call ga_add(0.99d0,g_movecs,0.01d0,g_tmp,g_movecs)
96 call ga_orthog_mos(basis, g_movecs)
102 call ga_orthog_mos(basis, g_movecs)
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| H A D | rohf_diis.F | 147 call rohf_energy( g_movecs, eone, etwo, enrep, ecosmo, energy,
164 $ g_movecs, 0.d0, g_tmp )
167 call ga_dgemm( 'n', 'n', nbf, nbf, nbf, 1.d0, g_movecs,
174 call rohf_errvec( g_fock, g_movecs, g_over, g_xorth,
215 call ga_copy(g_tmp, g_movecs)
230 call movecs_fix_phase(g_movecs)
236 if (.not. ga_duplicate(g_movecs, g_tmp, 'scfmsa'))
238 call two_index_transf(g_cfock, g_movecs, g_movecs, g_tmp,
242 call two_index_transf(g_oexch, g_movecs, g_movecs, g_tmp,
400 $ g_movecs, 1, nbf, 1, nclosed,
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
| H A D | dft_hnd.F | 3 2 scftyp,g_movecs)
27 integer g_movecs
28 dimension g_movecs(2)
88 call hnd_cos_dens_make_dft(rtdb, g_movecs, g_dens, ndens,
108 integer g_movecs(2)
169 $ g_movecs(1), 1, nbf, 1, nclosed,
170 $ g_movecs(1), 1, nclosed, 1, nbf ,
174 $ g_movecs(1), 1, nbf, nclosed+1, nclosed+nopen,
175 $ g_movecs(1), nclosed+1, nclosed+nopen, 1, nbf,
220 $ g_movecs(1), g_movecs(1), 0.D0, g_dens(1))
[all …]
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| H A D | prop_moldenfile.F | 17 integer g_movecs(2)
75 + 'movad1', nbf, 0, g_movecs(1))) call errquit(
77 call ga_zero(g_movecs(1))
80 + 'movad2', nbf, 0, g_movecs(2))) call errquit(
82 call ga_zero(g_movecs(2))
93 G dbl_mb(k_eval+(iset-1)*nbf), g_movecs(iset))) call errquit
106 call scf_movecs_sym_adapt(basis, g_movecs(1), .false.,
124 I g_movecs,scftype,'write')
137 if (.not. ga_destroy(g_movecs(1)))
140 if (.not. ga_destroy(g_movecs(2)))
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| H A D | prop_polfromsos.F | 17 integer g_movecs(2)
78 + 'movad1', nbf, 0, g_movecs(1))) call errquit(
80 call ga_zero(g_movecs(1))
83 + 'movad2', nbf, 0, g_movecs(2))) call errquit(
85 call ga_zero(g_movecs(2))
97 G dbl_mb(k_eval(iset)), g_movecs(iset))) call errquit
117 call scf_movecs_sym_adapt(basis, g_movecs(iset), .false.,
138 & nocc, g_movecs,k_eval,owstart,owend)
152 if (.not. ga_destroy(g_movecs(1)))
155 if (.not. ga_destroy(g_movecs(2)))
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
| H A D | dft_hnd.F | 3 2 scftyp,g_movecs)
27 integer g_movecs
28 dimension g_movecs(2)
88 call hnd_cos_dens_make_dft(rtdb, g_movecs, g_dens, ndens,
108 integer g_movecs(2)
169 $ g_movecs(1), 1, nbf, 1, nclosed,
170 $ g_movecs(1), 1, nclosed, 1, nbf ,
174 $ g_movecs(1), 1, nbf, nclosed+1, nclosed+nopen,
175 $ g_movecs(1), nclosed+1, nclosed+nopen, 1, nbf,
220 $ g_movecs(1), g_movecs(1), 0.D0, g_dens(1))
[all …]
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| H A D | prop_moldenfile.F | 17 integer g_movecs(2)
75 + 'movad1', nbf, 0, g_movecs(1))) call errquit(
77 call ga_zero(g_movecs(1))
80 + 'movad2', nbf, 0, g_movecs(2))) call errquit(
82 call ga_zero(g_movecs(2))
93 G dbl_mb(k_eval+(iset-1)*nbf), g_movecs(iset))) call errquit
106 call scf_movecs_sym_adapt(basis, g_movecs(1), .false.,
124 I g_movecs,scftype,'write')
137 if (.not. ga_destroy(g_movecs(1)))
140 if (.not. ga_destroy(g_movecs(2)))
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| H A D | prop_polfromsos.F | 17 integer g_movecs(2)
78 + 'movad1', nbf, 0, g_movecs(1))) call errquit(
80 call ga_zero(g_movecs(1))
83 + 'movad2', nbf, 0, g_movecs(2))) call errquit(
85 call ga_zero(g_movecs(2))
97 G dbl_mb(k_eval(iset)), g_movecs(iset))) call errquit
117 call scf_movecs_sym_adapt(basis, g_movecs(iset), .false.,
138 & nocc, g_movecs,k_eval,owstart,owend)
152 if (.not. ga_destroy(g_movecs(1)))
155 if (.not. ga_destroy(g_movecs(2)))
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
| H A D | scf_sym_adap_so.F | 1 subroutine scf_sym_adapt_so(basis, g_movecs, oprint, argument
15 integer g_movecs(2)
47 call ga_inquire(g_movecs(1), type, nbf, nvec)
62 if (.not. ga_duplicate(g_movecs(1), g_tmp(1), 'scfmsa'))
64 call ga_copy(g_movecs(1), g_tmp(1))
65 if (.not. ga_duplicate(g_movecs(2), g_tmp(2), 'scfmsa'))
67 call ga_copy(g_movecs(2), g_tmp(2))
75 call sym_movecs_adapt_so(basis, 1d-8, g_movecs, int_mb(k_irs),
107 call ga_orthog_mos_so(basis, g_movecs)
116 call ga_orthog_mos_so(basis, g_movecs)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
| H A D | scf_sym_adap_so.F | 1 subroutine scf_sym_adapt_so(basis, g_movecs, oprint, argument
15 integer g_movecs(2)
47 call ga_inquire(g_movecs(1), type, nbf, nvec)
62 if (.not. ga_duplicate(g_movecs(1), g_tmp(1), 'scfmsa'))
64 call ga_copy(g_movecs(1), g_tmp(1))
65 if (.not. ga_duplicate(g_movecs(2), g_tmp(2), 'scfmsa'))
67 call ga_copy(g_movecs(2), g_tmp(2))
75 call sym_movecs_adapt_so(basis, 1d-8, g_movecs, int_mb(k_irs),
107 call ga_orthog_mos_so(basis, g_movecs)
116 call ga_orthog_mos_so(basis, g_movecs)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/ |
| H A D | mcscf_ohvao.F | 5 $ tol2e, oskel, dm1, g_movecs,
85 $ g_movecs, 1, nclosed, 1, nbf,
88 $ g_movecs, 1, nbf, voff, nbf,
106 $ g_movecs, aoff, aend, 1, nbf,
109 $ g_movecs, 1, nbf, voff, nbf,
130 $ g_movecs, 1, nclosed, 1, nbf,
133 $ g_movecs, 1, nbf, aoff, aend,
148 $ g_movecs, 1, nclosed, 1, nbf,
151 $ g_movecs, 1, nbf, aoff, aend,
233 $ g_movecs, voff, nbf, 1, nbf,
[all …]
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| H A D | mcscf_fcore.F | 14 $ g_movecs, g_coul, g_exch, g_fcore )
27 integer g_movecs
39 call ga_print(g_movecs)
41 call moints_1e( nbf, basis, g_movecs, g_fcore)
136 $ oskel, tol2e, g_movecs, eone, etwo,
153 integer g_movecs ! [input] MO coefficients
175 $ g_movecs, g_movecs, 0.d0, g_cdens )
211 call two_index_transf( g_cdens, g_movecs, g_movecs,
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| H A D | mcscf_fdiff.F | 6 $ oskel, tol2e, dm1, dm2, g_movecs,
47 if (.not.ga_duplicate(g_movecs,g_tmpmo,' MO crap '))
60 $ g_movecs, g_coul, eone, etwo, ecore )
72 $ g_movecs, g_tmpmo )
95 $ g_movecs, g_tmpmo )
115 $ g_movecs, g_coul, .true.,
142 $ oskel, tol2e, dm1, dm2, g_movecs,
182 if (.not.ga_duplicate(g_movecs,g_tmp1,' MO crap '))
184 if (.not.ga_duplicate(g_movecs,g_tmp2,' MO crap 1'))
212 $ g_movecs, g_tmp1 )
[all …]
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| H A D | mcscf_aux.F | 184 integer g_movecs
220 $ g_movecs, g_movecs, 0.d0, g_cdens )
299 integer g_movecs
359 call ga_zero(g_movecs)
494 call ga_print(g_movecs)
549 integer g_movecs
634 integer g_movecs
1039 integer g_movecs
1172 integer g_movecs
1281 call ga_copy( g_z, g_movecs )
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/ |
| H A D | mcscf_ohvao.F | 5 $ tol2e, oskel, dm1, g_movecs,
85 $ g_movecs, 1, nclosed, 1, nbf,
88 $ g_movecs, 1, nbf, voff, nbf,
106 $ g_movecs, aoff, aend, 1, nbf,
109 $ g_movecs, 1, nbf, voff, nbf,
130 $ g_movecs, 1, nclosed, 1, nbf,
133 $ g_movecs, 1, nbf, aoff, aend,
148 $ g_movecs, 1, nclosed, 1, nbf,
151 $ g_movecs, 1, nbf, aoff, aend,
233 $ g_movecs, voff, nbf, 1, nbf,
[all …]
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| H A D | mcscf_fcore.F | 14 $ g_movecs, g_coul, g_exch, g_fcore )
27 integer g_movecs
39 call ga_print(g_movecs)
41 call moints_1e( nbf, basis, g_movecs, g_fcore)
136 $ oskel, tol2e, g_movecs, eone, etwo,
153 integer g_movecs ! [input] MO coefficients
175 $ g_movecs, g_movecs, 0.d0, g_cdens )
211 call two_index_transf( g_cdens, g_movecs, g_movecs,
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| H A D | mcscf_fdiff.F | 6 $ oskel, tol2e, dm1, dm2, g_movecs,
47 if (.not.ga_duplicate(g_movecs,g_tmpmo,' MO crap '))
60 $ g_movecs, g_coul, eone, etwo, ecore )
72 $ g_movecs, g_tmpmo )
95 $ g_movecs, g_tmpmo )
115 $ g_movecs, g_coul, .true.,
142 $ oskel, tol2e, dm1, dm2, g_movecs,
182 if (.not.ga_duplicate(g_movecs,g_tmp1,' MO crap '))
184 if (.not.ga_duplicate(g_movecs,g_tmp2,' MO crap 1'))
212 $ g_movecs, g_tmp1 )
[all …]
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| H A D | mcscf_aux.F | 184 integer g_movecs
220 $ g_movecs, g_movecs, 0.d0, g_cdens )
299 integer g_movecs
359 call ga_zero(g_movecs)
494 call ga_print(g_movecs)
549 integer g_movecs
634 integer g_movecs
1039 integer g_movecs
1172 integer g_movecs
1281 call ga_copy( g_z, g_movecs )
[all …]
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| H A D | mcscf.F | 28 integer g_movecs, g_coul, g_exch
308 $ dbl_mb(k_evals), g_movecs )
342 call ga_copy(g_movecs,g_hcore)
429 $ g_movecs, g_coul, .true.,
608 $ g_movecs, g_coul, .true.,
633 $ g_movecs )
680 $ g_movecs, g_coul, .true.,
721 $ g_movecs, 'mcscf', ' ')
732 $ g_movecs, g_coul)
739 $ g_movecs, dbl_mb(k_evals) )
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/scf_dft/ |
| H A D | dft_swapab.F | 1 Subroutine dft_swapab(g_dens, g_movecs,nbf_ao,nocc, argument
8 integer g_movecs(2) ! eigenvecs [input/output]
27 call ga_copy(g_movecs(2),g_tmp)
28 call ga_copy(g_movecs(1),g_movecs(2))
29 call ga_copy(g_tmp,g_movecs(1))
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/scf_dft/ |
| H A D | dft_swapab.F | 1 Subroutine dft_swapab(g_dens, g_movecs,nbf_ao,nocc, argument
8 integer g_movecs(2) ! eigenvecs [input/output]
27 call ga_copy(g_movecs(2),g_tmp)
28 call ga_copy(g_movecs(1),g_movecs(2))
29 call ga_copy(g_tmp,g_movecs(1))
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