/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | orbital_symbols.F | 27 PUBLIC :: cgf_symbol, sgf_symbol 105 FUNCTION sgf_symbol(n, l, m) RESULT(symbol) function 148 END FUNCTION sgf_symbol
|
H A D | basis_set_types.F | 280 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 D | aux_basis_set.F | 22 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 D | soft_basis_set.F | 25 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 D | orbital_transformation_matrices.F | 28 sgf_symbol 412 symbol = sgf_symbol(1, l, m)
|
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | orbital_symbols.F | 27 PUBLIC :: cgf_symbol, sgf_symbol 105 FUNCTION sgf_symbol(n, l, m) RESULT(symbol) function 148 END FUNCTION sgf_symbol
|
H A D | basis_set_types.F | 182 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 D | aux_basis_set.F | 22 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 D | soft_basis_set.F | 25 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 D | orbital_transformation_matrices.F | 28 sgf_symbol 412 symbol = sgf_symbol(1, l, m)
|
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | population_analyses.F | 456 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 D | cp_dbcsr_output.F | 363 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 D | dft_plus_u.F | 60 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 D | qs_mo_io.F | 65 sgf_symbol 1285 sgf_symbol=bsgf_symbol) 1305 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
|
H A D | qs_pdos.F | 56 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 D | mp2_optimize_ri_basis.F | 53 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 D | population_analyses.F | 456 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 D | cp_dbcsr_output.F | 363 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 D | dft_plus_u.F | 60 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 D | qs_mo_io.F | 65 sgf_symbol 1285 sgf_symbol=bsgf_symbol) 1305 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
|
H A D | qs_pdos.F | 56 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 D | mp2_optimize_ri_basis.F | 53 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)
|