Contents

• Contents
• 1 MOLPRO developers' kit
  • 1.1 Building test versions of MOLPRO
  • 1.2 Documentation of MOLPRO code
• 2 Conditional code and the fortran preprocessor
  • 2.1 Specification of ftc
  • 2.2 Structure of conditional Fortran code
  • 2.3 Conditional code in the MOLPRO environment
• 3 Utilities for input parameter processing
  • 3.1 SUBROUTINE INI_INP_G
  • 3.2 SUBROUTINE DEFAULT_INPI
  • 3.3 SUBROUTINE DEFAULT_INPF
  • 3.4 SUBROUTINE DEFAULT_INPS
  • 3.5 SUBROUTINE GLOBAL_INP
  • 3.6 SUBROUTINE SCAN_INP_G
  • 3.7 SUBROUTINE SET_INPI_G
  • 3.8 SUBROUTINE SET_INPF_G
  • 3.9 SUBROUTINE SET_INPS_G
  • 3.10 SUBROUTINE INI_INP
  • 3.11 SUBROUTINE SCAN_INP
  • 3.12 SUBROUTINE SET_INPI
  • 3.13 SUBROUTINE SET_INPF
  • 3.14 SUBROUTINE GET_INPI
  • 3.15 SUBROUTINE SET_INPS
  • 3.16 SUBROUTINE GET_INPF
  • 3.17 SUBROUTINE GET_INPS
  • 3.18 SUBROUTINE CHECK_INP
  • 3.19 SUBROUTINE PRINT_INP
• 4 Dynamic memory management
  • 4.1 Determining how much memory remains
  • 4.2 Allocating memory
  • 4.3 Releasing memory
• 5 Linear algebra subroutines
  • 5.1 MXMA: matrix-matrix product
  • 5.2 MXMB: matrix-matrix product
  • 5.3 MXVA: matrix-vector product
  • 5.4 MXVB: matrix-vector product
• 6 Input/Output routines
  • 6.1 SREIBW/WRITEM: write to a file
  • 6.2 LESW: read data from file
  • 6.3 RESERV: allocate new file record
  • 6.4 ACCW: add to data on file
  • 6.5 FINDW: initiate asynchronous read
  • 6.6 TAPSAV: synchronize file on disk
  • 6.7 TRUNCATE_FILE: truncate a file
  • 6.8 SUDAT: check existence of record
  • 6.9 CLOSET: close temporary files
  • 6.10 BUFW: allocate I/O buffer
  • 6.11 FLUSHW: flush I/O buffer
  • 6.12 CLOSEW: Close file
  • 6.13 LENBFW: report on I/O buffer
• 7 Reading and writing dump records
  • 7.1 Subroutines for read/write operations
  • 7.2 Finding start orbital records
  • 7.3 Read-only operations on dump records
• 8 Utilities to read and write one-electron operators
  • 8.1 SUBROUTINE READ_OP
  • 8.2 SUBROUTINE WRITE_OP
  • 8.3 SUBROUTINE INIT_OP
  • 8.4 SUBROUTINE RESERV_OP
  • 8.5 SUBROUTINE EXPEC1
  • 8.6 SUBROUTINE EXPEC_INP
  • 8.7 SUBROUTINE NAM_OP
  • 8.8 SUBROUTINE ZROW_INP
• 9 AO integral interface
  • 9.1 Computing AO integrals
  • 9.2 Reading sorted AO integrals
  • 9.3 Specifying sorted integral storage format
• 10 Density Functionals -- User Interface
• 11 Integration grids
  • 11.1 Setting up the grid
  • 11.2 Using the grid
  • 11.3 Evaluation of orbitals on grids
• 12 Interfacing a new module in MOLPRO
• 13 Building patch files
  • 13.1 Removing patches
  • 13.2 Notes on conflicts, superceding, prerequisites and parents
  • 13.3 Summary
• 14 Parallel programming: MPP architectures