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Commits (6)
 :orphan: .. sidebar:: Software Technical Information Name ... ... @@ -21,9 +19,9 @@ .. _ESHDF5Interface: #################### ############### ESHDF5Interface #################### ############### .. contents:: :local: ... ... @@ -33,7 +31,9 @@ _________________ To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential. Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:J describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:\phi_i .. math::\Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) .. math:: \Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) where :math:R is the vector containing the position of all electrons and :math:r_i is the position of the :math:i-th electron. While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory. ... ... @@ -70,7 +70,15 @@ The tests for this code are part of the deterministic unit tests for QMCPack, th Source Code ___________ The source code is available available from _. The source code is available available from _ in the QMCQEPack branch. Specifically relevant files for this module include: * src/Interfaces/ESHDF5/ESHDF5Interface.cpp * src/Interfaces/ESHDF5/ESHDF5Interface.h and for the tests: * src/Interfaces/tests/test_interface_HDF5.cpp * src/Interfaces/tests/O.BFD.upf .. Here are the URL references used (which is alternative method to the one described above) ... ...
 :orphan: .. sidebar:: Software Technical Information Name ... ... @@ -21,9 +19,9 @@ .. _ESInterfaceBase: #################### ############### ESInterfaceBase #################### ############### .. contents:: :local: ... ... @@ -33,7 +31,9 @@ _________________ To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential. Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:J describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:\phi_i .. math::\Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) .. math:: \Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) where :math:R is the vector containing the position of all electrons and :math:r_i is the position of the :math:i-th electron. While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory. ... ... @@ -68,7 +68,12 @@ The tests for this code are part of the deterministic unit tests for QMCPack, th Source Code ___________ The source code is available available from _. The source code is available available from _ in the QMCQEPack branch. Specifically relevant files for this module include: * src/Interfaces/ESInterfaceBase.cpp * src/Interfaces/ESInterfaceBase.h * src/Interfaces/InterfaceBase.cpp * src/Interfaces/InterfaceBase.h .. Here are the URL references used (which is alternative method to the one described above) ... ...
 :orphan: .. sidebar:: Software Technical Information Name ... ... @@ -21,9 +19,9 @@ .. _ESPWSCFInterface: #################### ################ ESPWSCFInterface #################### ################ .. contents:: :local: ... ... @@ -33,7 +31,9 @@ _________________ To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential. Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:J describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:\phi_i .. math::\Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) .. math:: \Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) where :math:R is the vector containing the position of all electrons and :math:r_i is the position of the :math:i-th electron. While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory. ... ... @@ -52,7 +52,7 @@ can be found in the Quantum Espresso website _. After cloning the repository and checking out the QMCQEPack branch with ... ... @@ -61,7 +61,7 @@ After cloning the repository and checking out the QMCQEPack branch with git checkout QMCQEPack one can proceed to download Quantum Espresso and build the libpwinterface.so library using the :doc:../QMCQEPack_qepatch/readme module. using the :ref:QMCQEPack_qepatch module. Once the library is built one can proceed to build and compile QMCPack, as detailed in the official QMCPack documentation _, or in the manual available ... ... @@ -81,7 +81,16 @@ The tests for this code are part of the deterministic unit tests for QMCPack, th Source Code ___________ The source code is available available from _. The source code is available available from _ in the QMCQEPack branch. Specifically relevant files for this module include: * src/Interfaces/PWSCF/ESPWSCFInterface.cpp * src/Interfaces/PWSCF/ESPWSCFInterface.h * src/Interfaces/PWSCF/pwinterface.h and for the tests: * src/Interfaces/tests/pwscf.in * src/Interfaces/tests/test_interface_PWSCF.cpp .. Here are the URL references used (which is alternative method to the one described above) ... ...
 :orphan: .. sidebar:: Software Technical Information Name ... ... @@ -21,9 +19,9 @@ .. _QMCQEPack_qepatch: #################### ################# QMCQEPack_qepatch #################### ################# .. contents:: :local: ... ... @@ -33,12 +31,14 @@ _________________ To obtain accurate results with ground state Quantum Monte Carlo methods (such as Variational and Diffusion Monte Carlo) an accurate trial wave function is essential. Such a wave function for an electron system will be typically given by the product of two factors: (1) a Jastrow term :math:J describing electronic correlations and (2) a Slater determinant of suitable single particle orbitals :math:\phi_i .. math::\Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) .. math:: \Psi({\bf R}) = J({\bf R}) \cdot \text{Det}(\phi_i({\bf r}_j)) where :math:R is the vector containing the position of all electrons and :math:r_i is the position of the :math:i-th electron. While there is great freedom in the definition of the Jastrow term, that can then be variationally optimized, the single particle orbitals have to be computed in using Density Functional Theory. The QMCQEPack_qepatch provides the files to properly patch Quantum Espresso 5.3 to build the libpwinterface.so library; this library is required to use the module :doc:../ESPWSCFInterface/readme to generate single particle orbitals during a QMCPack computation using Quantum Espresso. The QMCQEPack_qepatch provides the files to properly patch Quantum Espresso 5.3 to build the libpwinterface.so library; this library is required to use the module :ref:ESPWSCFInterface to generate single particle orbitals during a QMCPack computation using Quantum Espresso. Background Information ______________________ ... ... @@ -63,7 +63,7 @@ After cloning the repository and checking out the QMCQEPack branch with one can proceed to build the libpwinterface.so library using the using the script QMCQEPack_download_and_patch_qe.sh in the external_codes/quantum_espresso directory. After patching the code one has to use the configure script in the resulting q-e-qe-5.3 directory and finally compile the libpwinterface.so library with make pw. Note that when building the code it may be required to use the internal Quantum Espresso version of the FFTW libraries. In order to do so if is sufficient to change in the DFLAGS field of the make.sys file generated by the configure script -D__FFTW3 with -D__FFTW. To use this library to perform DFT simulations QMCPack must be suitably compiled; the relevant information can be found in the documentation of the :doc:../ESPWSCFInterface/readme module. To use this library to perform DFT simulations QMCPack must be suitably compiled; the relevant information can be found in the documentation of the :ref:ESPWSCFInterface module. The tests for this code are part of the deterministic unit tests for QMCPack, that can be run with the command ... ... @@ -72,7 +72,12 @@ The tests for this code are part of the deterministic unit tests for QMCPack, th Source Code ___________ The source code is available available from _. The source code is available available from _ in the QMCQEPack branch. Specifically relevant files for this module include: * external_codes/quantum_espresso/download_and_patch_qeinterface5.3.sh * external_codes/quantum_espresso/add_pw2qmcpack_to_intespresso-5.3.0.diff * external_codes/quantum_espresso/QMCQEPack_qepatch.diff * external_codes/quantum_espresso/QMCQEPack_download_and_patch_qe.sh .. Here are the URL references used (which is alternative method to the one described above) ... ...