From cc7fc7d35abd078e4398219b18c1971f8bc6c447 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 12 Jan 2006 18:57:34 +0000 Subject: [PATCH] initial check-in --- web/capabilities/nwchem_capab.3.3.1.html | 113 ++++++ web/capabilities/nwchem_capab.4.0.1.html | 325 +++++++++++++++ web/capabilities/nwchem_capab.4.1.html | 285 +++++++++++++ web/capabilities/nwchem_capab.4.5.html | 278 +++++++++++++ web/capabilities/nwchem_capab.4.7.html | 354 ++++++++++++++++ web/capabilities/nwchem_capab.html | 378 ++++++++++++++++++ web/nwchem-support/index.html | 62 +++ web/nwchem-support/search_nwchem_support.html | 40 ++ web/support/patches/4.6/geom_hnd.patch | 37 ++ web/support/patches/4.6/grid_signf.patch | 69 ++++ web/support/patches/4.6/xc_pw91lda.patch | 32 ++ web/support/patches/4.7/cosmo.patch | 68 ++++ web/support/patches/4.7/geom_zmat.patch | 57 +++ web/support/patches/4.7/int_giao_1ega.patch | 24 ++ web/support/patches/4.7/int_giaotv10.patch | 24 ++ web/support/patches/4.7/intd_2e4c.patch | 31 ++ 16 files changed, 2177 insertions(+) create mode 100644 web/capabilities/nwchem_capab.3.3.1.html create mode 100644 web/capabilities/nwchem_capab.4.0.1.html create mode 100644 web/capabilities/nwchem_capab.4.1.html create mode 100644 web/capabilities/nwchem_capab.4.5.html create mode 100644 web/capabilities/nwchem_capab.4.7.html create mode 100644 web/capabilities/nwchem_capab.html create mode 100644 web/nwchem-support/index.html create mode 100644 web/nwchem-support/search_nwchem_support.html create mode 100644 web/support/patches/4.6/geom_hnd.patch create mode 100644 web/support/patches/4.6/grid_signf.patch create mode 100644 web/support/patches/4.6/xc_pw91lda.patch create mode 100644 web/support/patches/4.7/cosmo.patch create mode 100644 web/support/patches/4.7/geom_zmat.patch create mode 100644 web/support/patches/4.7/int_giao_1ega.patch create mode 100644 web/support/patches/4.7/int_giaotv10.patch create mode 100644 web/support/patches/4.7/intd_2e4c.patch diff --git a/web/capabilities/nwchem_capab.3.3.1.html b/web/capabilities/nwchem_capab.3.3.1.html new file mode 100644 index 0000000000..43f0327d4f --- /dev/null +++ b/web/capabilities/nwchem_capab.3.3.1.html @@ -0,0 +1,113 @@ + + + + +

NWChem - computational chemistry on parallel +computers +

+
+NWChem 3.1 Functionality and Capabilities + + + +

NWChem 3.3.1 Functionality and Capabilities

+ +

NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

+

NWChem is available on almost all high performance computing platforms, workstations, PCs running LINUX, as well as clusters of desktop platforms or workgroup servers. NWChem development has been devoted to providing maximum efficiency on massively parallel processors. It achieves this performance on the 512 node IBM SP system in the EMSL's MSCF and on the 512 node CRAY T3E-900 system in the National Energy Research Scientific Computing Center. It has not been optimized for high performance on single processor desktop systems.

+

1. Molecular electronic structure

+ +

The following quantum mechanical methods are available to calculate energies, and analytic first derivatives with respect to atomic coordinates. Second derivatives are computed by finite difference of the first derivatives.

+ + + +

The following methods are available to compute energies only. First and second derivatives are computed by finite difference of the energies.

+ + + +

For all methods, the following operations may be performed:

+ + + +

In addition, automatic interfaces are provided to:

+ + + +

2. Pseudopotential plane-wave electronic structure

+ +

The following modules are available to compute the energy, minimize the geometry and perform ab initio molecular dynamics using pseudopotential plane-wave DFT with local exchange-correlation potentials.

+ + + +

With

+ + + +

3. Periodic system electronic structure

+ +

A module (Gaussian Approach to Polymers, Surfaces and Solids (GAPSS)) is available to compute energies by periodic Gaussian based DFT with many local and non-local exchange-correlation potentials.

+ +

4. Molecular dynamics

+ +

The following classical molecular simulation functionality is available:

+ + + +

NWChem also has the capability to combine classical and quantum descriptions in order to perform:

+ + + +

The classical force field includes:

+ + + + +

5. Parallel tools and libraries (ParSoft)

+ + + + + diff --git a/web/capabilities/nwchem_capab.4.0.1.html b/web/capabilities/nwchem_capab.4.0.1.html new file mode 100644 index 0000000000..800827b093 --- /dev/null +++ b/web/capabilities/nwchem_capab.4.0.1.html @@ -0,0 +1,325 @@ + + + + + + +Capabilities + + +
+
+ +

+

NWChem 4.0.1 Functionality and Capabilities

+

+NWChem provides many methods to compute the properties of molecular and +periodic systems using standard quantum mechanical descriptions of the +electronic wavefunction or density. In addition, NWChem has the +capability to perform classical molecular dynamics and free energy +simulations. These approaches may be combined to perform mixed +quantum-mechanics and molecular-mechanics simulations. + +

+NWChem is available on almost all high performance computing platforms, +workstations, PCs running LINUX, as well as clusters of desktop platforms or +workgroup servers. NWChem development has been devoted to providing +maximum efficiency on massively parallel processors. It achieves this performance +on the 512 node IBM SP system in the EMSL's MSCF and on the 512 node CRAY +T3E-900 system in the National Energy Research Scientific Computing Center. It +has not been optimized for high performance on single processor desktop systems. + +

+ +

+1. Molecular electronic structure +

+ +

+The following quantum mechanical methods are available to calculate +energies and analytic first derivatives with respect to atomic +coordinates. Second derivatives are computed by finite difference of +the first derivatives. + +

+ +

+ +

+The following methods are available to compute energies only. First +and second derivatives are computed by finite difference of the +energies. + +

+ +

+For all methods, the following operations may be performed: + +

+ +

+For closed and open shell SCF and DFT: + +

+ +

+In addition, automatic interfaces are provided to + +

+ +

+ +

+2. Relativistic effects +

+ +

+The following methods for including relativity in quantum chemistry +calculations are available: + +

+ +

+ +

+3. Pseudopotential plane-wave electronic structure +

+ +

+The following modules are available to compute the energy, minimize the +geometry and perform ab initio molecular dynamics using pseudopotential +plane-wave DFT. + +

+ +

+ +

+With + +

+ +

+ +

+ +

+4. Periodic system electronic structure +

+ +

+A module (Gaussian Approach to Polymers, Surfaces and Solids (GAPSS)) +is available to compute energies by Gaussian Density +Functional Theory (DFT) with many local and non-local +exchange-correlation potentials. + +

+ +

+5. Molecular dynamics +

+ +

+The following functionality is available for classical molecular +simulations: + +

+ +

+The classical force field includes: + +

+ +

+NWChem also has the capability to combine classical and quantum +descriptions in order to perform: + +

+ +

+ +

+6. Python +

+ +

+The Python programming language has been embedded within NWChem and +many of the high level capabilities of NWChem can be easily combined +and controlled by the user to perform complex operations. + +

+ +

+7. Parallel tools and libraries (ParSoft) +

+ +

+ +

+ +

+ + diff --git a/web/capabilities/nwchem_capab.4.1.html b/web/capabilities/nwchem_capab.4.1.html new file mode 100644 index 0000000000..6c354d69c3 --- /dev/null +++ b/web/capabilities/nwchem_capab.4.1.html @@ -0,0 +1,285 @@ + + + + + + +Capabilities + + +
+
+ +

+

NWChem 4.1 Functionality and Capabilities

+

+NWChem provides many methods to compute the properties of molecular and +periodic systems using standard quantum mechanical descriptions of the +electronic wavefunction or density. In addition, NWChem has the +capability to perform classical molecular dynamics and free energy +simulations. These approaches may be combined to perform mixed +quantum-mechanics and molecular-mechanics simulations. + +

+NWChem is available on almost all high performance computing platforms, +workstations, PCs running LINUX, as well as clusters of desktop platforms or +workgroup servers. NWChem development has been devoted to providing +maximum efficiency on massively parallel processors. It achieves this performance +on the 512 node IBM SP system in the EMSL's MSCF and on the 512 node CRAY +T3E-900 system in the National Energy Research Scientific Computing Center. It +has not been optimized for high performance on single processor desktop systems. + +

+ +

+1. Molecular electronic structure +

+ +

+The following quantum mechanical methods are available to calculate +energies, analytic first derivatives and second derivatives with respect to atomic +coordinates. + +

+ +

+ +

+The following methods are available to calculate energies and analytic +first derivatives with respect to atomic coordinates. Second derivatives +are computed by finite difference of the first derivatives. + +

+ +

+The following methods are available to compute energies only. First +and second derivatives are computed by finite difference of the +energies. +

+ +

+For all methods, the following operations may be performed: + +

+ +

+For closed and open shell SCF and DFT: +

+ +

+In addition, automatic interfaces are provided to +

+ +

+

+2. Relativistic effects +

+

+The following methods for including relativity in quantum chemistry +calculations are available: + +

+ +

+

+3. Pseudopotential plane-wave electronic structure +

+ +

+Two modules are available to compute the energy, optimize the +geometry, numerical second derivatives, and perform ab initio +molecular dynamics using pseudopotential plane-wave DFT. +

+ +

+ +

+With +

+ +

+ +

+ +

+4. Periodic system electronic structure +

+ +

+A module (Gaussian Approach to Polymers, Surfaces and Solids (GAPSS)) +is available to compute energies by Gaussian Density +Functional Theory (DFT) with many local and non-local +exchange-correlation potentials. + +

+ +

+5. Molecular dynamics +

+ +

+The following functionality is available for classical molecular +simulations: + +

+ +

+The classical force field includes: + +

+ +

+NWChem also has the capability to combine classical and quantum +descriptions in order to perform: + +

+ +

+ +

+6. Python +

+ +

+The Python programming language has been embedded within NWChem and +many of the high level capabilities of NWChem can be easily combined +and controlled by the user to perform complex operations. + +

+ +

+7. Parallel tools and libraries (ParSoft) +

+ +

+ +

+ +

+ + diff --git a/web/capabilities/nwchem_capab.4.5.html b/web/capabilities/nwchem_capab.4.5.html new file mode 100644 index 0000000000..e7712580c8 --- /dev/null +++ b/web/capabilities/nwchem_capab.4.5.html @@ -0,0 +1,278 @@ + + + + + + +Capabilities + + + +
+
+ + +
+

+

NWChem 4.6 Functionality and Capabilities

+

+NWChem provides many methods to compute the properties of molecular and +periodic systems using standard quantum mechanical descriptions of the +electronic wavefunction or density. In addition, NWChem has the +capability to perform classical molecular dynamics and free energy +simulations. These approaches may be combined to perform mixed +quantum-mechanics and molecular-mechanics simulations. + +

+NWChem is available on almost all high performance computing platforms, +workstations, PCs running LINUX, as well as clusters of desktop platforms or +workgroup servers. NWChem development has been devoted to providing +maximum efficiency on massively parallel processors. It achieves this performance +on the 128 node Hewlett Packard Linux system in the EMSL's MSCF. It +has not been optimized for high performance on single processor desktop systems. + +

+ +

+1. Molecular electronic structure +

+ +

+The following quantum mechanical methods are available to calculate +energies, analytic first derivatives and second derivatives with respect to atomic +coordinates. + +

+ +

    +
  • Self Consistent Field (SCF) or Hartree Fock (RHF, UHF).
    • +
  • Gaussian Density Functional Theory (DFT), using many local, + non-local (gradient-corrected), and hybrid (local, non-local, and HF) +exchange-correlation potentials (spin-restricted) +with formal $N^3$ and $N^4$ scaling. +
    • + +
+ +

+The following methods are available to calculate energies and analytic +first derivatives with respect to atomic coordinates. Second derivatives +are computed by finite difference of the first derivatives. + +

    +
  • Self Consistent Field (SCF) or Hartree Fock (ROHF)
    • +
  • Gaussian Density Functional Theory (DFT), using many local, + non-local (gradient-corrected), and hybrid (local, non-local, and HF) +exchange-correlation potentials (spin-restricted) +with formal $N^3$ and $N^4$ scaling.
    • +
  • Spin-orbit DFT (SODFT), using many local and non-local + exchange-correlation potentials (UHF)
    • +
  • MP2 including semi-direct using frozen core and RHF and UHF reference.
    • +
  • Complete active space SCF (CASSCF)
    • +
+ +

+The following methods are available to compute energies only. First +and second derivatives are computed by finite difference of the +energies. +

    +
  • CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference
    • +
  • Selected-CI with second-order perturbation correction
    • +
  • MP2 fully-direct with RHF reference
    • +
  • Resolution of the identity integral approximation MP2 (RI-MP2), with + RHF and UHF reference.
    • +
+ +

+For all methods, the following operations may be performed: + +

    +
  • Single point energy
    • +
  • Geometry optimization (minimization and transition state)
    • +
  • Molecular dynamics on the fully ab initio potential energy + surface
    • +
  • Numerical first and second derivatives automatically computed if + analytic derivatives are not available
    • +
  • Normal mode vibrational analysis in cartesian coordinates
    • +
  • ONIOM hybrid method of Morokuma and co-workers
    • +
  • Generation of the electron density file for graphical display
    • +
  • Evaluation of static, one-electron properties
    • +
  • Electrostatic potential fit of atomic partial charges (CHELPG method with + optional RESP restraints or charge constraints)
    • +
+ +

+For closed and open shell SCF and DFT: +

    +
  • COSMO energies - the continuum solvation 'Conductor-Like Screening' Model + of A. Klamt and G. Schuurmann to describe dielectric screening effects in + solvents.
    • +
+ +

+In addition, automatic interfaces are provided to +

    +
  • The natural bond orbital (NBO) package
    • +
  • Python
    • +
  • POLYRATE, which is a program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatroms as special cases).
    • +
+ +

+

+2. Relativistic effects +

+

+The following methods for including relativity in quantum chemistry +calculations are available: + +

    +
  • The spin-free one-electron Douglas-Kroll approximation is available for all + quantum mechanical methods and their gradients.
    • +
  • Dyall's spin-free Modified Dirac Hamiltonian approximation is available + for the Hartree-Fock method and its gradients.
    • +
  • One-electron spin-orbit effects can be included via spin-orbit potentials. + This option is available for DFT and its gradients, but has to be run without + symmetry.
    • +
+ +

+

+3. Pseudopotential plane-wave electronic structure +

+ +

+Two modules are available to compute the energy, optimize the +geometry, numerical second derivatives, and perform ab initio +molecular dynamics using pseudopotential plane-wave DFT. +

+ +

    +
  • PSPW - (Pseudopotential plane-wave) A gamma point code for calculating +molecules, liquids, crystals, and surfaces.
    • +
  • Band - A prototype band structure code for calculating crystals and +surfaces with small band gaps (e.g. semi-conductors and metals)
    • +
+ +

+With +

+ +

    +
  • Conjugate gradient and limited memory BFGS minimization
    • +
  • Car-Parrinello (extended Lagrangian dynamics)
    • +
  • Constant energy and constant temperature Car-Parrinello simulations
    • +
  • Fixed atoms in cartesian and SHAKE constraints in Car-Parrinello
    • +
  • Pseudopotential libraries
    • +
  • Hamann and Troullier-Martins norm-conserving pseudopotentials with +optional semicore corrections
    • +
  • Automated wavefunction initial guess, now with LCAO
    • +
  • Vosko and PBE96 exchange-correlation potentials (spin-restricted +and unrestricted)
    • +
  • Orthorhombic simulation cells with periodic and free space boundary conditions.
    • +
  • Modules to convert between small and large plane-wave expansions
    • +
  • Interface to DRIVER, STEPPER, and VIB modules
    • +
  • Polarization through the use of point charges
    • +
  • Mulliken, point charge, DPLOT (wavefunction, density and electrostatic +potential plotting) analysis
    • +
+ + +

+4. Molecular dynamics +

+ +

+The following functionality is available for classical molecular +simulations: + +

    +
  • Single configuration energy evaluation
    • +
  • Energy minimization
    • +
  • Molecular dynamics simulation
    • +
  • Free energy simulation (multistep thermodynamic perturbation (MSTP) or + multiconfiguration thermodynamic integration (MCTI) methods with + options of single and/or dual topologies, double wide sampling, and + separation-shifted scaling)
    • +
+ +

+The classical force field includes: + +

    +
  • Effective pair potentials (functional form used in AMBER, GROMOS, + CHARMM, etc.)
    • +
  • First order polarization
    • +
  • Self consistent polarization
    • +
  • Smooth particle mesh Ewald (SPME)
    • +
  • Twin range energy and force evaluation
    • +
  • Periodic boundary conditions
    • +
  • SHAKE constraints
    • +
  • Consistent temperature and/or pressure ensembles
    • +
+ +

+NWChem also has the capability to combine classical and quantum +descriptions in order to perform: + +

    +
  • Mixed quantum-mechanics and molecular-mechanics (QM/MM) + minimizations and molecular dynamics simulation , and
    • +
  • Quantum molecular dynamics simulation by using any of the quantum + mechanical methods capable of returning gradients.
    • +
+ +

+ +

+5. Python +

+ +

+The Python programming language has been embedded within NWChem and +many of the high level capabilities of NWChem can be easily combined +and controlled by the user to perform complex operations. + +

+ +

+6. Parallel tools and libraries (ParSoft) +

+ +

+ +

    +
  • Global arrays (GA)
    • +
  • Agregate Remote Memory Copy Interface (ARMCI)
    • +
  • Linear Algebra (PeIGS) and FFT
    • +
  • ParIO
    • +
  • Memory allocation (MA)
    • +
+ +

+

+Updated: Wed. Sept. 10 17:16:21 PDT 2003 +
+ + diff --git a/web/capabilities/nwchem_capab.4.7.html b/web/capabilities/nwchem_capab.4.7.html new file mode 100644 index 0000000000..4d25383810 --- /dev/null +++ b/web/capabilities/nwchem_capab.4.7.html @@ -0,0 +1,354 @@ + + + + + Capabilities + + + + + + + + + +
+
+ + + + + + + +
NWChem - computational chemistry on parallel computers +NWChem Home | +Security & Privacy | +PNNL +
+
+

NWChem 4.7 Functionality and Capabilities

+
+

NWChem provides many methods to compute the properties of +molecular and +periodic systems using standard quantum mechanical descriptions of the +electronic wavefunction or density. In addition, NWChem has the +capability to perform classical molecular dynamics and free energy +simulations. These approaches may be combined to perform mixed +quantum-mechanics and molecular-mechanics simulations.

+

NWChem is available on almost all high performance computing +platforms, +workstations, PCs running LINUX, as well as clusters of desktop +platforms or +workgroup servers. NWChem development has been devoted to providing +maximum efficiency on massively parallel processors. It achieves this +performance +on the 1960 processors HP Itanium2 system in the EMSL's MSCF. It has +not been optimized for high performance on single processor desktop +systems.
+

+

+

1. Molecular +electronic structure +

+

+The following quantum mechanical methods are available to calculate +energies, analytic first derivatives and second derivatives with +respect to atomic +coordinates.

+

+
    +
  • Self Consistent Field (SCF) or Hartree Fock (RHF, UHF). +
    • +
  • Gaussian Density Functional Theory (DFT), using many local, +non-local (gradient-corrected), and hybrid (local, non-local, and HF) +exchange-correlation potentials (spin-restricted) +with formal N3 and N4 scaling. +
    • +
+

+The following methods are available to calculate energies and analytic +first derivatives with respect to atomic coordinates. Second +derivatives are computed by finite difference of the first derivatives. +

+

+
    +
  • Self Consistent Field (SCF) or Hartree Fock (ROHF).
    • +
  • Gaussian Density Functional Theory (DFT), using many local, +non-local (gradient-corrected), and hybrid (local, non-local, and HF) +exchange-correlation potentials (spin-unrestricted) +with formal N3 and N4 scaling. +
    • +
  • Spin-orbit DFT (SODFT), using many local and non-local +(gradient-corrected) +exchange-correlation potentials (spin-unrestricted). +
    • +
  • MP2 including semi-direct using frozen core and RHF and UHF +reference. +
    • +
  • Complete active space SCF (CASSCF). +
    • +
+

+The following methods are available to compute energies only. First +and second derivatives are computed by finite difference of the +energies. +

+
    +
  • CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference. +
    • +
  • Selected-CI with second-order perturbation correction. +
    • +
  • MP2 fully-direct with RHF reference. +
    • +
  • Resolution of the identity integral approximation MP2 +(RI-MP2), with RHF and UHF reference. +
    • +
  • CIS, TDHF, TDDFT, and Tamm-Dancoff TDDFT for excited states +with RHF, UHF, RDFT, or UDFT reference. +
    • +
  • CCSD(T) and CCSD[T] for closed- and open-shell systems (TCE +module) +
    • +
  • UCCD, ULCCD, UCCSD, ULCCSD, UQCISD, UCCSDT, and UCCSDTQ +with RHF, UHF, or ROHF reference. +
    • +
  • UCISD, UCISDT, and UCISDTQ with RHF, UHF, or ROHF +reference. +
    • +
  • Non-canonical UMP2, UMP3, and UMP4 with RHF or UHF +reference. +
    • +
  • EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies, +transition +moments, and excited-state dipole moments of closed- and open-shell +systems +
    • +
  • CCSD, CCSDT, CCSDTQ for dipole moments of closed- and +open-shell +systems +
    • +
+

+For all methods, the following operations may be performed: +

+
    +
  • Single point energy +
    • +
  • Geometry optimization (minimization and transition state) +
    • +
  • Molecular dynamics on the fully ab initio +potential energy surface +
    • +
  • Numerical first and second derivatives automatically +computed if analytic derivatives are not available +
    • +
  • Normal mode vibrational analysis in cartesian coordinates +
    • +
  • ONIOM hybrid method of Morokuma and co-workers +
    • +
  • Generation of the electron density file for graphical +display +
    • +
  • Evaluation of static, one-electron properties. +
    • +
  • Electrostatic potential fit of atomic partial charges +(CHELPG method with optional RESP restraints or charge constraints) +
    • +
+

+For closed and open shell SCF and DFT: +

+
    +
  • COSMO energies - the continuum solvation `COnductor-like +Screening MOdel' of A. Klamt and G. Schüürmann to describe +dielectric screening effects in solvents. +
    • +
+

+In addition, automatic interfaces are provided to +

+
    +
  • The natural bond orbital (NBO) package +
    • +
  • Python +
    • +
+

+

+

2. Relativistic +effects +

+

+The following methods for including relativity in quantum chemistry +calculations are available: +

+
    +
  • The spin-free one-electron Douglas-Kroll approximation is +available for all quantum mechanical methods and their gradients. +
    • +
  • Dyall's spin-free Modified Dirac Hamiltonian approximation +is available for the Hartree-Fock method and its gradients. +
    • +
  • One-electron spin-orbit effects can be included via +spin-orbit potentials. This option is available for DFT and its +gradients, but has to be run without symmetry. +
    • +
+

+

+

3. +Pseudopotential plane-wave electronic structure +

+

+Two modules are available to compute the energy, optimize the +geometry, numerical second derivatives, and perform ab initio molecular +dynamics using pseudopotential plane-wave DFT. +

+

+
    +
  • PSPW - (Pseudopotential plane-wave) A gamma point code for +calculating +molecules, liquids, crystals, and surfaces. +
    • +
  • Band - A prototype band structure code for calculating +crystals and surfaces with small band gaps (e.g. semi-conductors and +metals) +
    • +
+

+With +

+

+
    +
  • Conjugate gradient and limited memory BFGS minimization +
    • +
  • Car-Parrinello (extended Lagrangian dynamics) +
    • +
  • Constant energy and constant temperature Car-Parrinello +simulations +
    • +
  • Fixed atoms in cartesian and SHAKE constraints in +Car-Parrinello +
    • +
  • Pseudopotential libraries +
    • +
  • Hamann and Troullier-Martins norm-conserving +pseudopotentials with optional semicore corrections +
    • +
  • Automated wavefunction initial guess, now with LCAO +
    • +
  • Vosko and PBE96 exchange-correlation potentials +(spin-restricted and unrestricted) +
    • +
  • Orthorhombic simulation cells with periodic and +free space boundary conditions. +
    • +
  • Modules to convert between small and large plane-wave +expansions +
    • +
  • Interface to DRIVER, STEPPER, and VIB modules +
    • +
  • Polarization through the use of point charges +
    • +
  • Mulliken, point charge, DPLOT (wavefunction, density and +electrostatic +potential plotting) analysis +
    • +
+

+

+

4. Molecular +dynamics +

+

+The following functionality is available for classical molecular +simulations: +

+
    +
  • Single configuration energy evaluation +
    • +
  • Energy minimization +
    • +
  • Molecular dynamics simulation +
    • +
  • Free energy simulation (multistep thermodynamic +perturbation (MSTP) or multiconfiguration thermodynamic integration +(MCTI) methods with options of single and/or dual topologies, double +wide sampling, and separation-shifted scaling) +
    • +
+

+The classical force field includes: +

+
    +
  • Effective pair potentials (functional form used in AMBER, +GROMOS, CHARMM, etc.)
    • +
  • First order polarization +
    • +
  • Self consistent polarization +
    • +
  • Smooth particle mesh Ewald (SPME)
    • +
  • Twin range energy and force evaluation
    • +
  • Periodic boundary conditions +
    • +
  • SHAKE constraints
    • +
  • Consistent temperature and/or pressure ensembles +
    • +
+

+NWChem also has the capability to combine classical and quantum +descriptions in order to perform: +

+
    +
  • Mixed quantum-mechanics and molecular-mechanics (QM/MM) +minimizations and molecular dynamics simulation , and +
    • +
  • Quantum molecular dynamics simulation by using any of the +quantum mechanical methods capable of returning gradients. +
    • +
+

+By using the DIRDYVTST module of NWChem, the user can write an input +file to the POLYRATE program, which can be used to calculate rate +constants including quantum mechanical vibrational energies and +tunneling +contributions. +

+

+

5. Python +

+

+The Python programming language has been embedded within NWChem and +many of the high level capabilities of NWChem can be easily combined +and controlled by the user to perform complex operations. +

+

+

6. Parallel +tools and libraries (ParSoft) +

+

+

+
    +
  • Global arrays (GA) +
    • +
  • Aggregate Remote Memory Copy Interface (ARMCI) +
    • +
  • Linear Algebra (PeIGS) and FFT +
    • +
  • ParIO +
    • +
  • Memory allocation (MA) +
    • +
+

+
+ Contact: NWChem Support
+ Updated: March 3, 2005 +
+ + diff --git a/web/capabilities/nwchem_capab.html b/web/capabilities/nwchem_capab.html new file mode 100644 index 0000000000..b2cd106aad --- /dev/null +++ b/web/capabilities/nwchem_capab.html @@ -0,0 +1,378 @@ + + + + + Capabilities + + + + + + + + + +
+
+ + + + + + + +
NWChem - computational chemistry on parallel computers +NWChem Home | +Security & Privacy | +PNNL +
+
+

NWChem 4.7 Functionality and Capabilities

+
+

NWChem provides many methods to compute the properties of +molecular and +periodic systems using standard quantum mechanical descriptions of the +electronic wavefunction or density. In addition, NWChem has the +capability to perform classical molecular dynamics and free energy +simulations. These approaches may be combined to perform mixed +quantum-mechanics and molecular-mechanics simulations.

+

NWChem is available on almost all high performance computing +platforms, +workstations, PCs running LINUX, as well as clusters of desktop +platforms or +workgroup servers. NWChem development has been devoted to providing +maximum efficiency on massively parallel processors. It achieves this +performance +on the 1960 processors HP Itanium2 system in the EMSL's MSCF. It has +not been optimized for high performance on single processor desktop +systems.
+

+

+

1. Molecular +electronic structure +

+

+The following quantum mechanical methods are available to calculate +energies, analytic first derivatives and second derivatives with +respect to atomic +coordinates.

+

+
    +
  • Self Consistent Field (SCF) or Hartree Fock (RHF, UHF). +
    • +
  • Gaussian Density Functional Theory (DFT), using many local, +non-local (gradient-corrected), and hybrid (local, non-local, and HF) +exchange-correlation potentials (spin-restricted) +with formal N3 and N4 scaling. +
    • +
+

+The following methods are available to calculate energies and analytic +first derivatives with respect to atomic coordinates. Second +derivatives are computed by finite difference of the first derivatives. +

+

+
    +
  • Self Consistent Field (SCF) or Hartree Fock (ROHF).
    • +
  • Gaussian Density Functional Theory (DFT), using many local, +non-local (gradient-corrected), and hybrid (local, non-local, and HF) +exchange-correlation potentials (spin-unrestricted) +with formal N3 and N4 scaling. +
    • +
  • Spin-orbit DFT (SODFT), using many local and non-local +(gradient-corrected) +exchange-correlation potentials (spin-unrestricted). +
    • +
  • MP2 including semi-direct using frozen core and RHF and UHF +reference. +
    • +
  • Complete active space SCF (CASSCF). +
    • +
+

+The following methods are available to compute energies only. First +and second derivatives are computed by finite difference of the +energies. +

+
    +
  • CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference. +
    • +
  • Selected-CI with second-order perturbation correction. +
    • +
  • MP2 fully-direct with RHF reference. +
    • +
  • Resolution of the identity integral approximation MP2 +(RI-MP2), with RHF and UHF reference. +
    • +
  • CIS, TDHF, TDDFT, and Tamm-Dancoff TDDFT for excited states +with RHF, UHF, RDFT, or UDFT reference. +
    • +
  • CCSD(T) and CCSD[T] for closed- and open-shell systems (TCE +module) +
    • +
  • UCCD, ULCCD, UCCSD, ULCCSD, UQCISD, UCCSDT, and UCCSDTQ +with RHF, UHF, or ROHF reference. +
    • +
  • UCISD, UCISDT, and UCISDTQ with RHF, UHF, or ROHF +reference. +
    • +
  • Non-canonical UMP2, UMP3, and UMP4 with RHF or UHF +reference. +
    • +
  • EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies, +transition +moments, and excited-state dipole moments of closed- and open-shell +systems +
    • +
  • CCSD, CCSDT, CCSDTQ for dipole moments of closed- and +open-shell +systems +
    • +
+

+For all methods, the following operations may be performed: +

+
    +
  • Single point energy +
    • +
  • Geometry optimization (minimization and transition state) +
    • +
  • Molecular dynamics on the fully ab initio +potential energy surface +
    • +
  • Numerical first and second derivatives automatically +computed if analytic derivatives are not available +
    • +
  • Normal mode vibrational analysis in cartesian coordinates +
    • +
  • ONIOM hybrid method of Morokuma and co-workers +
    • +
  • Generation of the electron density file for graphical +display +
    • +
  • Evaluation of static, one-electron properties. +
    • +
  • Electrostatic potential fit of atomic partial charges +(CHELPG method with optional RESP restraints or charge constraints) +
    • +
+

+For closed and open shell SCF and DFT: +

+
    +
  • COSMO energies - the continuum solvation `COnductor-like +Screening MOdel' of A. Klamt and G. Schüürmann to describe +dielectric screening effects in solvents. +
    • +
+

+In addition, automatic interfaces are provided to +

+
    +
  • The natural bond orbital (NBO) package +
    • +
  • Python +
    • +
+

+

+

2. Relativistic +effects +

+

+The following methods for including relativity in quantum chemistry +calculations are available: +

+
    +
  • The spin-free one-electron Douglas-Kroll approximation is +available for all quantum mechanical methods and their gradients. +
    • +
  • Dyall's spin-free Modified Dirac Hamiltonian approximation +is available for the Hartree-Fock method and its gradients. +
    • +
  • One-electron spin-orbit effects can be included via +spin-orbit potentials. This option is available for DFT and its +gradients, but has to be run without symmetry. +
    • +
+

+

+

3. +Pseudopotential plane-wave electronic structure +

+

+Two modules are available to compute the energy, optimize the +geometry, numerical second derivatives, and perform ab initio molecular +dynamics using pseudopotential plane-wave DFT. +

+

+
    +
  • PSPW - (Pseudopotential plane-wave) A gamma point code for +calculating +molecules, liquids, crystals, and surfaces. +
    • +
  • Band - A prototype band structure code for calculating +crystals and surfaces with small band gaps (e.g. semi-conductors and +metals) +
    • +
+

+With +

+

+
    +
  • Conjugate gradient and limited memory BFGS minimization +
    • +
  • Car-Parrinello (extended Lagrangian dynamics) +
    • +
  • Constant energy and constant temperature Car-Parrinello +simulations +
    • +
  • Fixed atoms in cartesian and SHAKE constraints in +Car-Parrinello +
    • +
  • Pseudopotential libraries +
    • +
  • Hamann and Troullier-Martins norm-conserving +pseudopotentials with optional semicore corrections +
    • +
  • Automated wavefunction initial guess, now with LCAO +
    • +
  • Vosko and PBE96 exchange-correlation potentials +(spin-restricted and unrestricted) +
    • +
  • Orthorhombic simulation cells with periodic and +free space boundary conditions. +
    • +
  • Modules to convert between small and large plane-wave +expansions +
    • +
  • Interface to DRIVER, STEPPER, and VIB modules +
    • +
  • Polarization through the use of point charges +
    • +
  • Mulliken, point charge, DPLOT (wavefunction, density and +electrostatic +potential plotting) analysis +
    • +
+

+

+

4. Molecular +dynamics +

+

+The following functionality is available for classical molecular +simulations: +

+
    +
  • Single configuration energy evaluation +
    • +
  • Energy minimization +
    • +
  • Molecular dynamics simulation +
    • +
  • Free energy simulation (multistep thermodynamic +perturbation (MSTP) or multiconfiguration thermodynamic integration +(MCTI) methods with options of single and/or dual topologies, double +wide sampling, and separation-shifted scaling) +
    • +
+

+The classical force field includes: +

+
    +
  • Effective pair potentials (functional form used in AMBER, +GROMOS, CHARMM, etc.)
    • +
  • First order polarization +
    • +
  • Self consistent polarization +
    • +
  • Smooth particle mesh Ewald (SPME)
    • +
  • Twin range energy and force evaluation
    • +
  • Periodic boundary conditions +
    • +
  • SHAKE constraints
    • +
  • Consistent temperature and/or pressure ensembles +
    • +
+

+NWChem also has the capability to combine classical and quantum +descriptions in order to perform: +

+
    +
  • Mixed quantum-mechanics and molecular-mechanics (QM/MM) +minimizations and molecular dynamics simulation , and +
    • +
  • Quantum molecular dynamics simulation by using any of the +quantum mechanical methods capable of returning gradients. +
    • +
+

+By using the DIRDYVTST module of NWChem, the user can write an input +file to the POLYRATE program, which can be used to calculate rate +constants including quantum mechanical vibrational energies and +tunneling +contributions. +

+

+

5. Python +

+

+The Python programming language has been embedded within NWChem and +many of the high level capabilities of NWChem can be easily combined +and controlled by the user to perform complex operations. +

+

+

6. Parallel +tools and libraries (ParSoft) +

+

+

+
    +
  • Global arrays (GA) +
    • +
  • Aggregate Remote Memory Copy Interface (ARMCI) +
    • +
  • Linear Algebra (PeIGS) and FFT +
    • +
  • ParIO +
    • +
  • Memory allocation (MA) +
    • +
+

+
+ +
+NWChem | +Capabilities | +Platforms | +Download | +User's Manual | +Programmer's Manual | +Release Notes | +FAQ +
+
+
+Known Bugs | +Support | +Tutorial | +Contributors | +Benchmarks | +Search | +Mol Sci. Soft. Group | +Citation +
+ +
+ Contact: NWChem Support
+ Updated: March 3, 2005 +
+ + diff --git a/web/nwchem-support/index.html b/web/nwchem-support/index.html new file mode 100644 index 0000000000..226940f017 --- /dev/null +++ b/web/nwchem-support/index.html @@ -0,0 +1,62 @@ + + +Archive of NWChem User's list + + + + +

Archive of NWChem User's list

+ +

Here are the archived messages from the +NWChem User's mailing +list.

+ +

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+

+This search will allow you to search the contents of +all the archival documents at this site. +
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+ Created by Theresa Windus
+Last modified: March 17, 2004 + + + + diff --git a/web/nwchem-support/search_nwchem_support.html b/web/nwchem-support/search_nwchem_support.html new file mode 100644 index 0000000000..5cb269bc9b --- /dev/null +++ b/web/nwchem-support/search_nwchem_support.html @@ -0,0 +1,40 @@ + + +ht://Dig EMSL NWChem Support Public Search + + + +

+

+EMSL NWChem Support Public Site Search

+
+
+This search will allow you to search the contents of +all the EMSL NWChem Support Public documents at this site. +
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+ +Match: +Format: + + + + +
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+ht://Dig +ht://Dig + + + diff --git a/web/support/patches/4.6/geom_hnd.patch b/web/support/patches/4.6/geom_hnd.patch new file mode 100644 index 0000000000..366f9834ea --- /dev/null +++ b/web/support/patches/4.6/geom_hnd.patch @@ -0,0 +1,37 @@ +Index: nwchem-4.6/src/geom/geom_hnd.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/geom/geom_hnd.F,v +retrieving revision 1.44 +retrieving revision 1.44.2.1 +diff -u -r1.44 -r1.44.2.1 +--- nwchem-4.6/src/geom/geom_hnd.F 28 Oct 2003 19:54:48 -0000 1.44 ++++ nwchem-4.6/src/geom/geom_hnd.F 24 Sep 2004 17:47:08 -0000 1.44.2.1 +@@ -1,5 +1,5 @@ + * +-* $Id: geom_hnd.patch,v 1.1 2006-01-12 18:51:44 edo Exp $ ++* $Id: geom_hnd.patch,v 1.1 2006-01-12 18:51:44 edo Exp $ + * + subroutine geom_bandbi(geom) + implicit none +@@ -3884,6 +3884,7 @@ + DIMENSION NZMT(5,MAXGEO) + DIMENSION ZVAL(3,MAXGEO) + DIMENSION ERRMSG(3) ++ double precision numd + DATA ERRMSG /'PROGRAM ','STOP IN ','- ZXYZ -'/ + DATA ZERO,ONE /0.0D+00,1.0D+00/ + DATA TWO,THREE /2.0D+00,3.0D+00/ +@@ -4057,8 +4058,11 @@ + BET=ZVAL(3,IAT)*PIFAC + ALP=PHI + GAM =ACOS((RCB**2+RCA**2-RAB**2)/(TWO*RCB*RCA)) +- THETA=ACOS(( COS(BET)- COS(ALP)* COS(GAM))/ +- 1 ( SIN(ALP)* SIN(GAM)) ) ++ numd=(COS(BET)- COS(ALP)* COS(GAM))/ ++ / (SIN(ALP)* SIN(GAM)) ++ if(numd.gt.1d0) numd=1d0 ++ if(numd.lt.1d0) numd=-1d0 ++ THETA=ACOS(numd) + IF(NZMT(5,IAT).EQ.-1) THEN + THETA=-THETA + ENDIF diff --git a/web/support/patches/4.6/grid_signf.patch b/web/support/patches/4.6/grid_signf.patch new file mode 100644 index 0000000000..a1c20c7cbb --- /dev/null +++ b/web/support/patches/4.6/grid_signf.patch @@ -0,0 +1,69 @@ +Index: nwchem-4.6/src/nwdft/grid/grid_signf.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_signf.F,v +retrieving revision 1.7 +retrieving revision 1.7.2.1 +diff -u -r1.7 -r1.7.2.1 +--- nwchem-4.6/src/nwdft/grid/grid_signf.F 23 Jan 2004 02:32:38 -0000 1.7 ++++ nwchem-4.6/src/nwdft/grid/grid_signf.F 7 Sep 2004 18:58:06 -0000 1.7.2.1 +@@ -3,7 +3,7 @@ + & zprim, iandex,iatype_pt_chg, + & nq,xyzw) + c +-C$Id: grid_signf.patch,v 1.1 2006-01-12 18:51:44 edo Exp $ ++C$Id: grid_signf.patch,v 1.1 2006-01-12 18:51:44 edo Exp $ + c + implicit none + #include "errquit.fh" +@@ -24,7 +24,7 @@ + c + c Distance Squared between Sampling Points and Centers + c +- double precision zprim(*),acc_sigf ++ double precision zprim(*),acc_sigf,acc_sigf2 + integer icset, ictr, + & ifirst, ilast, nprim, iprimo + double precision zmin,r2,x,y,z,r_arg +@@ -34,7 +34,7 @@ + c + logical qpts_in + c +- double precision alpha,logeps,bfspread ++ double precision alpha,logeps,bfspread,bfspread2 + double precision gaussian_range + gaussian_range(n,logeps,alpha) = + $ (n*log(-logeps) - n*log(alpha) - 4.0d0*logeps) / +@@ -44,6 +44,7 @@ + c + c + acc_sigf=log(1d-10) ++ acc_sigf2=log(1d-13) + mcenters_scr = 0 + c + do ictr=1,mcenters +@@ -99,6 +100,8 @@ + c + bfspread=gaussian_range(l,acc_sigf,zmin) + if (r_arg.lt.bfspread) then ++#ifdef GRID_ASCREEN ++ bfspread2=gaussian_range(l,acc_sigf2,zmin) + c + c check if all grid pts are really in the bf spread + c +@@ -107,12 +110,15 @@ + y = xyzw(2,iprimo) - xyz(2,ictr) + z = xyzw(3,iprimo) - xyz(3,ictr) + r2 = sqrt(x*x + y*y + z*z) +- if (r2.lt.gaussian_range(l,acc_sigf,zmin)) then ++ if (r2.lt.bfspread2) then ++#endif + mcenters_scr=mcenters_scr+1 + iandex(mcenters_scr)=ictr + goto 2001 ++#ifdef GRID_ASCREEN + endif + enddo ++#endif + endif + + enddo diff --git a/web/support/patches/4.6/xc_pw91lda.patch b/web/support/patches/4.6/xc_pw91lda.patch new file mode 100644 index 0000000000..3a5063a2bf --- /dev/null +++ b/web/support/patches/4.6/xc_pw91lda.patch @@ -0,0 +1,32 @@ +Index: nwchem-4.6/src/nwdft/xc/xc_pw91lda.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/nwdft/xc/xc_pw91lda.F,v +retrieving revision 1.13 +diff -u -r1.13 xc_pw91lda.F +--- nwchem-4.6/src/nwdft/xc/xc_pw91lda.F 17 Feb 2003 22:58:32 -0000 1.13 ++++ nwchem-4.6/src/nwdft/xc/xc_pw91lda.F 23 Nov 2004 20:54:37 -0000 +@@ -4,7 +4,7 @@ + c form for the parameterized functionals of rs. The VWN V code is + c reused. + * +-* $Id: xc_pw91lda.patch,v 1.1 2006-01-12 18:51:44 edo Exp $ ++* $Id: xc_pw91lda.patch,v 1.1 2006-01-12 18:51:44 edo Exp $ + * + #ifndef SECOND_DERIV + Subroutine xc_pw91lda(tol_rho, fac, lfac, nlfac, rho, Amat, nq, +@@ -161,8 +161,14 @@ + d1zeta(1) = (1.d0-zeta)/rhoval + d1zeta(2) =-(1.d0+zeta)/rhoval + #ifdef SECOND_DERIV +- d2fz = ((1.d0+zeta)**(-twothirds) + ++ if((zeta-1d0).lt.tol_rho) then ++ d2fz = ((1.d0+zeta)**(-twothirds))*p3 ++ elseif((zeta+1d0).lt.tol_rho) then ++ d2fz = ((1.d0-zeta)**(-twothirds))*p3 ++ else ++ d2fz = ((1.d0+zeta)**(-twothirds) + + & (1.d0-zeta)**(-twothirds))*p3 ++ endif + rrho2 = 2.d0/(rhoval*rhoval) + c 1 = aa, 2 = ab, 3 = bb + d2zeta(1) =-rrho2*(1.d0-zeta) diff --git a/web/support/patches/4.7/cosmo.patch b/web/support/patches/4.7/cosmo.patch new file mode 100644 index 0000000000..3dad11b773 --- /dev/null +++ b/web/support/patches/4.7/cosmo.patch @@ -0,0 +1,68 @@ +--- cosmo.F Thu Sep 8 13:53:01 2005 ++++ cosmo.F.latest Thu Jun 30 17:15:24 2005 +@@ -1,6 +1,6 @@ + subroutine cosmo_input(rtdb) + * +-* $Id: cosmo.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ ++* $Id: cosmo.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ + * + implicit none + #include "errquit.fh" +@@ -1721,20 +1721,48 @@ + & dbl_mb(k_efcc+(ief-1)*3+1),dbl_mb(k_efcc+(ief-1)*3+2) + enddo + endif ++cc ++cc ----- get density matrix ----- ++cc ++c scfruntyp='RHF' ++c nocc=nclosed(1)+nopen(1) ++c if (itype_wfn.eq.2) then ++c scfruntyp='UHF' ++c nocc=max(nocc,nclosed(2)+nopen(2)) ++c endif ++c if(.not.ma_push_get(mt_dbl,nocc*2,'cosmo occ',l_occ,k_occ)) ++c & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR) ++c do i=1,nocc*2 ++c dbl_mb(k_occ+i-1)=1.0d0 ++c enddo ++ ++c ++c changes to make cosmo work for open shell DFT (MV) ++c ++ if(.not.ma_push_get(mt_dbl,nbf*2,'cosmo occ',l_occ,k_occ)) ++ & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR) ++ call dfill(2*nbf, 0.0d0, dbl_mb(k_occ), 1) + c +-c ----- get density matrix ----- ++c Only need to set occupation numbers for UHF ++c occupation numbers for RHF are done inside hnd_prop_dens_make + c +- scfruntyp='RHF' +- nocc=nclosed(1)+nopen(1) + if (itype_wfn.eq.2) then + scfruntyp='UHF' +- nocc=max(nocc,nclosed(2)+nopen(2)) ++ do i = 1, nopen(1) ++ dbl_mb(i-1+k_occ) = 1.0d0 ++ enddo ++ do i = nbf+1, nbf+nopen(2) ++ dbl_mb(i-1+k_occ) = 1.0d0 ++ enddo ++ else if (itype_wfn.eq.1) then ++ scfruntyp='RHF' ++ else ++ call errquit("unknown function type",0,0) + endif +- if(.not.ma_push_get(mt_dbl,nocc*2,'cosmo occ',l_occ,k_occ)) +- & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR) +- do i=1,nocc*2 +- dbl_mb(k_occ+i-1)=1.0d0 +- enddo ++c ++c end of changes (MV) ++c ++ + call hnd_prop_dens_make(rtdb,geom,basis,nbf,nmo,nclosed,nopen, + & nvirt,scfruntyp,vectors,dbl_mb(k_occ), + & g_dens,ndens) diff --git a/web/support/patches/4.7/geom_zmat.patch b/web/support/patches/4.7/geom_zmat.patch new file mode 100644 index 0000000000..182c24f986 --- /dev/null +++ b/web/support/patches/4.7/geom_zmat.patch @@ -0,0 +1,57 @@ +Index: geom_input.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/geom/geom_input.F,v +retrieving revision 1.174.2.5 +retrieving revision 1.174.2.6 +diff -u -r1.174.2.5 -r1.174.2.6 +--- geom_input.F 8 Apr 2005 18:56:28 -0000 1.174.2.5 ++++ geom_input.F 27 Sep 2005 18:44:41 -0000 1.174.2.6 +@@ -1,5 +1,5 @@ + subroutine geom_input(rtdb) +-C $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ ++C $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ + implicit none + #include "errquit.fh" + #include "stdio.fh" +@@ -1838,7 +1838,7 @@ + #include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) + PARAMETER (MXCOOR=nw_max_coor) +- PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=256) ++ PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=nw_max_zmat) + PARAMETER (MAXPRM=100) + PARAMETER (MXIZMT=nw_max_izmat) + PARAMETER (MAXLST=10+1) +Index: geom_hnd.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/geom/geom_hnd.F,v +retrieving revision 1.46 +retrieving revision 1.46.2.1 +diff -u -r1.46 -r1.46.2.1 +--- geom_hnd.F 24 Sep 2004 17:46:15 -0000 1.46 ++++ geom_hnd.F 27 Sep 2005 18:44:41 -0000 1.46.2.1 +@@ -1,5 +1,5 @@ + * +-* $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ ++* $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ + * + subroutine geom_bandbi(geom) + implicit none +@@ -3329,7 +3329,7 @@ + #include "stdio.fh" + #include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) +- PARAMETER (MAXGEO=MXATOM+1,MAXZMT=40,MAXVAR=256) ++ PARAMETER (MAXGEO=MXATOM+1,MAXZMT=40,MAXVAR=nw_max_zmat) + LOGICAL DBUG + LOGICAL LST + LOGICAL READY +@@ -3874,7 +3874,7 @@ + #include "stdio.fh" + #include "nwc_const.fh" + PARAMETER (MXATOM=nw_max_atom) +- PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=256) ++ PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=nw_max_zmat) + LOGICAL DBUG + LOGICAL CART + CHARACTER*8 ATNAME diff --git a/web/support/patches/4.7/int_giao_1ega.patch b/web/support/patches/4.7/int_giao_1ega.patch new file mode 100644 index 0000000000..9e60fa9e88 --- /dev/null +++ b/web/support/patches/4.7/int_giao_1ega.patch @@ -0,0 +1,24 @@ +Index: int_giao_1ega.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/property/int_giao_1ega.F,v +retrieving revision 1.3 +retrieving revision 1.4 +diff -u -r1.3 -r1.4 +--- int_giao_1ega.F 6 Dec 2004 20:15:36 -0000 1.3 ++++ int_giao_1ega.F 7 Dec 2005 17:15:29 -0000 1.4 +@@ -1,6 +1,6 @@ + subroutine int_giao_1ega(ibas,jbas,g,integ_type,xyzpt,nat, + & oskel) +-C$Id: int_giao_1ega.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ ++C$Id: int_giao_1ega.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ + implicit none + #include "errquit.fh" + #include "mafdecls.fh" +@@ -131,6 +131,7 @@ + else + call int_init_1eelec(max1e,mem1,ibas,2,nat) + endif ++ mem1 = max(mem1,max1e) + c + if(.not.MA_push_get(MT_DBL,max1e,'int_giao_1ega:buf',l_buf,k_buf)) + $ call errquit('int_giao_1ega: ma failed', max1e, MA_ERR) diff --git a/web/support/patches/4.7/int_giaotv10.patch b/web/support/patches/4.7/int_giaotv10.patch new file mode 100644 index 0000000000..a960dc1d3c --- /dev/null +++ b/web/support/patches/4.7/int_giaotv10.patch @@ -0,0 +1,24 @@ +Index: int_giaotv10.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/NWints/api/int_giaotv10.F,v +retrieving revision 1.1 +retrieving revision 1.1.2.1 +diff -u -r1.1 -r1.1.2.1 +--- int_giaotv10.F 21 Jul 2004 16:13:46 -0000 1.1 ++++ int_giaotv10.F 19 Jul 2005 17:46:52 -0000 1.1.2.1 +@@ -1,4 +1,4 @@ +-c $Id: int_giaotv10.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ ++c $Id: int_giaotv10.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ + * + c:tex-% this is part of the API Standard Integral routines. + c:tex-\subsection{int\_giaotv10} +@@ -142,8 +142,8 @@ + if (itype.eq.-1) igen = 1 + if (jtype.eq.-1) jgen = 1 + call spcart_2cBtran(tv10,scr,lscr, +- & i_nbf_x,int_nbf_s(itype),itype,igen,trani, + & j_nbf_x,int_nbf_s(jtype),jtype,jgen,tranj, ++ & i_nbf_x,int_nbf_s(itype),itype,igen,trani, + & 3,.false.) + c + c We now have the integrals in array (nsph_ints,3) diff --git a/web/support/patches/4.7/intd_2e4c.patch b/web/support/patches/4.7/intd_2e4c.patch new file mode 100644 index 0000000000..3c1841f983 --- /dev/null +++ b/web/support/patches/4.7/intd_2e4c.patch @@ -0,0 +1,31 @@ +Index: intd_2e4c.F +=================================================================== +RCS file: /msrc/proj/mss/nwchem/src/NWints/api/intd_2e4c.F,v +retrieving revision 1.20 +retrieving revision 1.20.2.1 +diff -u -r1.20 -r1.20.2.1 +--- intd_2e4c.F 3 Dec 2004 22:34:31 -0000 1.20 ++++ intd_2e4c.F 1 Jul 2005 00:02:11 -0000 1.20.2.1 +@@ -1,6 +1,6 @@ + subroutine intd_2e4c(brain, ish, jsh, ketin, ksh, lsh, + & lscr, scr, leri, eri, idatom) +-c $Id: intd_2e4c.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ ++c $Id: intd_2e4c.patch,v 1.1 2006-01-12 18:52:11 edo Exp $ + implicit none + c + c basic api routine to generate 4 center two electron integral derivatives +@@ -519,12 +519,14 @@ + integer z + integer offset_x, offset_s + * ++#if defined(VECTOR_MODE) + if (nint_x*nblocks.gt.lscr) then + write(luout,*)' calling routine: ',ctine + call errquit + & ('int_c2s_mv: lscr to small by ',((nint_x*nblocks)-lscr), + & INT_ERR) + endif ++#endif + if (nint_s.gt.nint_x) then + call errquit + & ('int_c2s_mv: nint_s >.nint_x diff=',(nint_s-nint_x),