| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/orbitals/ |
| H A D | MO_matrix.cpp | 98 int nmo_read=0; in rotate_orb() local
100 if(moList(i) > nmo_read) nmo_read=moList(i); in rotate_orb()
102 nmo_read++; in rotate_orb()
104 cout << "nmo_write " << nmo_write << " nmo_read " << nmo_read << endl; in rotate_orb()
106 Array2 <doublevar> moCoeff(nmo_read, nfunctions); in rotate_orb()
109 for(int mo=0; mo < nmo_read; mo++) { in rotate_orb()
164 int nmo_read=0; in rotate_Corb() local
166 if(moList(i) > nmo_read) nmo_read=moList(i); in rotate_Corb()
168 nmo_read++; in rotate_Corb()
170 Array2 <dcomplex> moCoeff(nmo_read, nfunctions); in rotate_Corb()
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| H A D | MO_matrix.h | 214 int nmo_read=0; in readorb() local
249 nmo_read=*std::max_element(mo.begin(),mo.end())+1; in readorb()
250 coeffmat.Resize(nmo_read, centers.size(), maxbasis); in readorb()
277 MPI_Bcast(&nmo_read,1,MPI_INT,0,MPI_Comm_grp); in readorb()
282 coeffmat.Resize(nmo_read,centers.size(),maxbasis); in readorb()
288 return nmo_read; in readorb()
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| H A D | MO_matrix_cutoff.h | 319 int nmo_read=coeffmat.GetDim(0); in writeorb() local
323 for(int mo=0; mo < nmo_read; mo++) { in writeorb()
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_restart.F | 113 nexc_atoms_read, nexc_search, nexc_search_read, nmo, nmo_read, output_unit, rst_unit, & local
207 READ (rst_unit) nao_read, nmo_read
210 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
213 nmo = MIN(nmo, nmo_read)
214 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
217 IF (nmo_read > nmo) THEN
241 DO i = nmo + 1, nmo_read
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| H A D | qs_mo_io.F | 685 nelectron, nelectron_read, nmo, nmo_read, nnshell, nset, nset_max, nshell_max, nspin, & local
787 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
788 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
792 nmo = MIN(nmo, nmo_read)
793 IF (nmo_read < nmo) &
797 IF (nmo_read > nmo) &
802 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
928 DO i = nmo + 1, nmo_read
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| H A D | qs_loc_utils.F | 1045 nelectron_read, nloc, nmo, nmo_read, nspin, output_unit, rst_unit, source local
1136 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
1137 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
1140 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
1142 READ (rst_unit) nmo_read
1143 ALLOCATE (eig_read(nmo_read))
1145 READ (rst_unit) eig_read(1:nmo_read)
1147 IF (nmo_read < nmo) &
1151 IF (nmo_read > nmo) &
1156 nmo = MIN(nmo, nmo_read)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_restart.F | 113 nexc_atoms_read, nexc_search, nexc_search_read, nmo, nmo_read, output_unit, rst_unit, & local
207 READ (rst_unit) nao_read, nmo_read
210 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
213 nmo = MIN(nmo, nmo_read)
214 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
217 IF (nmo_read > nmo) THEN
241 DO i = nmo + 1, nmo_read
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| H A D | qs_mo_io.F | 685 nelectron, nelectron_read, nmo, nmo_read, nnshell, nset, nset_max, nshell_max, nspin, & local
787 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
788 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
792 nmo = MIN(nmo, nmo_read)
793 IF (nmo_read < nmo) &
797 IF (nmo_read > nmo) &
802 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
928 DO i = nmo + 1, nmo_read
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| H A D | qs_loc_utils.F | 1017 nelectron_read, nloc, nmo, nmo_read, nspin, output_unit, rst_unit, source local
1108 READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
1109 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
1112 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
1114 READ (rst_unit) nmo_read
1115 ALLOCATE (eig_read(nmo_read))
1117 READ (rst_unit) eig_read(1:nmo_read)
1119 IF (nmo_read < nmo) &
1123 IF (nmo_read > nmo) &
1128 nmo = MIN(nmo, nmo_read)
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| /dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/wavefunction/ |
| H A D | converter.py | 157 nmo_read = fh5['parameters/numMO'][:][0]
164 assert nmo_read == nmo
166 nmo = nmo_read
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