Home
last modified time | relevance | path

Searched refs:sgf_symbol (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dorbital_symbols.F27 PUBLIC :: cgf_symbol, sgf_symbol
105 FUNCTION sgf_symbol(n, l, m) RESULT(symbol) function
148 END FUNCTION sgf_symbol
H A Dbasis_set_types.F280 bout%sgf_symbol = bin%sgf_symbol
441 pbasis%sgf_symbol(nsgf) = sgf_symbol(pbasis%n(ishell, iset), lshell, m)
552 sgf_symbol(1:nsgfo) = bout%sgf_symbol(1:nsgfo)
553 sgf_symbol(nsgfo + 1:nsgf) = bad%sgf_symbol(1:nsgfn)
557 bout%sgf_symbol = sgf_symbol
717 IF (PRESENT(sgf_symbol)) sgf_symbol => gto_basis_set%sgf_symbol
1914 IF (PRESENT(sgf_symbol)) gto_basis_set%sgf_symbol(:) = sgf_symbol(:)
2598 gto_basis_set%sgf_symbol(nsgf) = sgf_symbol(np, lshell, m)
2838 ALLOCATE (sgf_symbol(SIZE(b%sgf_symbol)))
2862 sgf_symbol(isgf_new) = b%sgf_symbol(isgf_old)
[all …]
H A Daux_basis_set.F22 sgf_symbol
183 ALLOCATE (aux_basis%sgf_symbol(nsgf))
204 aux_basis%sgf_symbol(nsgf) = &
205 sgf_symbol(aux_basis%n(ishell, iset), lshell, m)
H A Dsoft_basis_set.F25 sgf_symbol
263 ALLOCATE (soft_basis%sgf_symbol(nsgf))
284 soft_basis%sgf_symbol(nsgf) = &
285 sgf_symbol(n(ishell, iset), lshell, m)
H A Dorbital_transformation_matrices.F28 sgf_symbol
412 symbol = sgf_symbol(1, l, m)
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dorbital_symbols.F27 PUBLIC :: cgf_symbol, sgf_symbol
105 FUNCTION sgf_symbol(n, l, m) RESULT(symbol) function
148 END FUNCTION sgf_symbol
H A Dbasis_set_types.F182 NULLIFY (gto_basis_set%sgf_symbol)
273 ALLOCATE (bout%sgf_symbol(nsgf))
275 bout%sgf_symbol = bin%sgf_symbol
436 pbasis%sgf_symbol(nsgf) = sgf_symbol(pbasis%n(ishell, iset), lshell, m)
547 sgf_symbol(1:nsgfo) = bout%sgf_symbol(1:nsgfo)
548 sgf_symbol(nsgfo + 1:nsgf) = bad%sgf_symbol(1:nsgfn)
552 bout%sgf_symbol = sgf_symbol
553 DEALLOCATE (cgf_symbol, sgf_symbol)
712 IF (PRESENT(sgf_symbol)) sgf_symbol => gto_basis_set%sgf_symbol
1901 IF (PRESENT(sgf_symbol)) gto_basis_set%sgf_symbol(:) = sgf_symbol(:)
[all …]
H A Daux_basis_set.F22 sgf_symbol
183 ALLOCATE (aux_basis%sgf_symbol(nsgf))
204 aux_basis%sgf_symbol(nsgf) = &
205 sgf_symbol(aux_basis%n(ishell, iset), lshell, m)
H A Dsoft_basis_set.F25 sgf_symbol
263 ALLOCATE (soft_basis%sgf_symbol(nsgf))
284 soft_basis%sgf_symbol(nsgf) = &
285 sgf_symbol(n(ishell, iset), lshell, m)
H A Dorbital_transformation_matrices.F28 sgf_symbol
412 symbol = sgf_symbol(1, l, m)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpopulation_analyses.F456 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol local
471 NULLIFY (sgf_symbol)
516 sgf_symbol=sgf_symbol)
528 iao, element_symbol, sgf_symbol(isgf), orbpop(iao, 1)
537 iao, element_symbol, sgf_symbol(isgf), orbpop(iao, 1:2), &
H A Dcp_dbcsr_output.F363 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol local
445 nset=nset, nshell=nshell, l=lshell, sgf_symbol=sgf_symbol)
457 irow, iatom, element_symbol, sgf_symbol(isgf), &
H A Ddft_plus_u.F60 USE orbital_symbols, ONLY: sgf_symbol
521 symbol(lu + m + 1) = sgf_symbol(0, lu, m)
1138 symbol(lu + m + 1) = sgf_symbol(0, lu, m)
1785 symbol(lu + m + 1) = sgf_symbol(0, lu, m)
H A Dqs_mo_io.F65 sgf_symbol
1285 sgf_symbol=bsgf_symbol)
1305 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
H A Dqs_pdos.F56 sgf_symbol
722 tmp_str(0, j, i) = sgf_symbol(0, j, i)
791 tmp_str(0, j, i) = sgf_symbol(0, j, i)
H A Dmp2_optimize_ri_basis.F53 sgf_symbol
1753 ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1774 gto_basis_set%sgf_symbol(nsgf) = &
1775 sgf_symbol(n(ishell, iset), lshell, m)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpopulation_analyses.F456 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol local
471 NULLIFY (sgf_symbol)
516 sgf_symbol=sgf_symbol)
528 iao, element_symbol, sgf_symbol(isgf), orbpop(iao, 1)
537 iao, element_symbol, sgf_symbol(isgf), orbpop(iao, 1:2), &
H A Dcp_dbcsr_output.F363 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol local
445 nset=nset, nshell=nshell, l=lshell, sgf_symbol=sgf_symbol)
457 irow, iatom, element_symbol, sgf_symbol(isgf), &
H A Ddft_plus_u.F60 USE orbital_symbols, ONLY: sgf_symbol
521 symbol(lu + m + 1) = sgf_symbol(0, lu, m)
1138 symbol(lu + m + 1) = sgf_symbol(0, lu, m)
1785 symbol(lu + m + 1) = sgf_symbol(0, lu, m)
H A Dqs_mo_io.F65 sgf_symbol
1285 sgf_symbol=bsgf_symbol)
1305 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
H A Dqs_pdos.F56 sgf_symbol
722 tmp_str(0, j, i) = sgf_symbol(0, j, i)
791 tmp_str(0, j, i) = sgf_symbol(0, j, i)
H A Dmp2_optimize_ri_basis.F53 sgf_symbol
1753 ALLOCATE (gto_basis_set%sgf_symbol(nsgf))
1774 gto_basis_set%sgf_symbol(nsgf) = &
1775 sgf_symbol(n(ishell, iset), lshell, m)