Merging with master
This commit is contained in:
parent
7c52335c85
commit
0f1f5a8cdd
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@ -4,90 +4,100 @@
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** Changes
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- Python3 replaces Python2
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- Travis CI uses 3 jobs
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- Moved Travis scripts into ~travis~ directory
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- IRPF90 and EZFIO are now git submodules
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- Now basis sets should be downloaded from basis-set-exchange website
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- Added ~bse~ in the installable tools
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- Documentation in ~src/README.rst~
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- Added two-body reduced density matrix
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- Added basis set correction
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- Added CAS-based on-top density functional
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- Improve PT2 computation for excited-states: Mostly 2x2
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diagonalization, and some (n+1)x(n+1) diagonalizations
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- Error bars for stochastic variance and norm of the perturbed wave function
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- Improve PT2-matching for excited-states
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- Compute the overlap of PT2 excited states
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- Renamed SOP into CFG
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- Improved parallelism in PT2 by splitting tasks
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- Use max in multi-state PT2 instead of sum for the selection weight
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- Added seniority
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- Added excitation_max
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- More tasks for distribueted Davidson
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- Random guess vectors in Davidson have zeros to preserve symmetry
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- Disk-based Davidson when too much memory is required
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- Fixed bug in DIIS
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- Fixed bug in molden (Au -> Angs)
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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- Fixed bug in selection when computing full PT2
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- Updated version of f77-zmq
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- Python3 replaces Python2
|
||||
- Travis CI uses 3 jobs
|
||||
- Moved Travis scripts into ~travis~ directory
|
||||
- IRPF90 and EZFIO are now git submodules
|
||||
- Now basis sets should be downloaded from basis-set-exchange website
|
||||
- Added ~bse~ in the installable tools
|
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- Documentation in ~src/README.rst~
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- Added two-body reduced density matrix
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- Added basis set correction
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- Added GTOs with complex exponent
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- Added many types of integrals
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- Added CAS-based on-top density functional
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- Improve PT2 computation for excited-states: Mostly 2x2
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diagonalization, and some (n+1)x(n+1) diagonalizations
|
||||
- Error bars for stochastic variance and norm of the perturbed wave function
|
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- Improve PT2-matching for excited-states
|
||||
- Compute the overlap of PT2 excited states
|
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- Renamed SOP into CFG
|
||||
- Improved parallelism in PT2 by splitting tasks
|
||||
- Use max in multi-state PT2 instead of sum for the selection weight
|
||||
- Added seniority
|
||||
- Added excitation_max
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- More tasks for distribueted Davidson
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- Random guess vectors in Davidson have zeros to preserve symmetry
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||||
- Disk-based Davidson when too much memory is required
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- Fixed bug in DIIS
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- Fixed bug in molden (Au -> Angs)
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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- Fixed bug in selection when computing full PT2
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- Updated version of f77-zmq
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- Added transcorrelated SCF
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- Added transcorrelated CIPSI
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- Started to introduce shells in AOs
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- Added ECMD UEG functional
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- Introduced DFT-based basis set correction
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- General davidson algorithm
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*** User interface
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** User interface
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- Added ~qp_basis~ script to install a basis set from the ~bse~
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command-line tool
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- Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
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~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
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large wave functions
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- Removed ~etc/ninja.rc~
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- Added flag to specify if the AOs are normalized
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- Added flag to specify if the primitive Gaussians are normalized
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- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
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- Davidson convergence threshold can be adapted from PT2
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- In ~density_for_dft~, ~no_core_density~ is now a logical
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- Default for ~weight_selection~ has changed from 2 to 1
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- Nullify_small_elements in matrices to keep symmetry
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- Default of density functional changed from LDA to PBE
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- Added ~no_vvvv_integrals~ flag
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- Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
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- Added ~print_energy~
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- Added ~print_hamiltonian~
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- Added input for two body RDM
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- Added keyword ~save_wf_after_selection~
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- Added a ~restore_symm~ flag to enforce the restoration of
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symmetry in matrices
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- qp_export_as_tgz exports also plugin codes
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- Added a basis module containing basis set information
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- Added qp_run truncate_wf
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- Added ~qp_basis~ script to install a basis set from the ~bse~
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command-line tool
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- Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
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~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
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large wave functions
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- Removed ~etc/ninja.rc~
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- Added flag to specify if the AOs are normalized
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- Added flag to specify if the primitive Gaussians are normalized
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- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
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- Davidson convergence threshold can be adapted from PT2
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- In ~density_for_dft~, ~no_core_density~ is now a logical
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- Default for ~weight_selection~ has changed from 2 to 1
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- Nullify_small_elements in matrices to keep symmetry
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- Default of density functional changed from LDA to PBE
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- Added ~no_vvvv_integrals~ flag
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- Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
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- Added ~print_energy~
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- Added ~print_hamiltonian~
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- Added input for two body RDM
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- Added keyword ~save_wf_after_selection~
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- Added a ~restore_symm~ flag to enforce the restoration of
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symmetry in matrices
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- qp_export_as_tgz exports also plugin codes
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- Added a basis module containing basis set information
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- Added qp_run truncate_wf
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*** Code
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** Code
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- Many bug fixes
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- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
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- Changed ~occ_pattern~ to ~configuration~
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- Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
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- Added possible imaginary part in OCaml MO coefficients
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- Added ~qp_clean_source_files.sh~ to remove non-ascii characters
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- Added flag ~is_periodic~ for periodic systems
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- Possibilities to handle complex integrals and complex MOs
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- Moved pseuodpotential integrals out of ~ao_one_e_integrals~
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- Removed Schwarz test and added logical functions
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~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
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- Introduced type for ~pt2_data~
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- Banned excitations are used with far apart localized MOs
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- S_z2_Sz is now included in S2
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- S^2 in single precision
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- Added Shank function
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- Added utilities for periodic calculations
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- Added ~V_ne_psi_energy~
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- Added ~h_core_guess~ routine
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- Fixed Laplacians in real space (indices)
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- Added LIB file to add extra libs in plugin
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- Using Intel IPP for sorting when using Intel compiler
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- Removed parallelism in sorting
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- Compute banned_excitations from exchange integrals to accelerate with local MOs
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- Many bug fixes
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- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
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- Changed ~occ_pattern~ to ~configuration~
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- Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
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- Added possible imaginary part in OCaml MO coefficients
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- Added ~qp_clean_source_files.sh~ to remove non-ascii characters
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- Added flag ~is_periodic~ for periodic systems
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- Possibilities to handle complex integrals and complex MOs
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- Moved pseuodpotential integrals out of ~ao_one_e_integrals~
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- Removed Schwarz test and added logical functions
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~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
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- Introduced type for ~pt2_data~
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- Banned excitations are used with far apart localized MOs
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- S_z2_Sz is now included in S2
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- S^2 in single precision
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- Added Shank function
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- Added utilities for periodic calculations
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- Added ~V_ne_psi_energy~
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- Added ~h_core_guess~ routine
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- Fixed Laplacians in real space (indices)
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- Added LIB file to add extra libs in plugin
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- Using Intel IPP for sorting when using Intel compiler
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- Removed parallelism in sorting
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- Compute banned_excitations from exchange integrals to accelerate with local MOs
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- Updated OCaml for 4.13
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DINTEL
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|
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : mpiifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
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|
|
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@ -7,7 +7,7 @@
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#
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[COMMON]
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FC : ifort -fpic
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LAPACK_LIB : -mkl=parallel
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LAPACK_LIB : -qmkl=parallel
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=64 -DINTEL
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@ -246,7 +246,7 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
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pip install -e basis_set_exchange-*
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python3 -m pip install -e basis_set_exchange-*
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EOF
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elif [[ ${PACKAGE} = zlib ]] ; then
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|
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@ -80,6 +80,8 @@ function qp()
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if [[ -d $NAME ]] ; then
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[[ -d $EZFIO_FILE ]] && ezfio unset_file
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ezfio set_file $NAME
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else
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qp_create_ezfio -h | more
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fi
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unset _ARGS
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;;
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@ -67,4 +67,3 @@ doc: Use normalized primitive functions
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interface: ezfio, provider
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default: true
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@ -1,7 +1,7 @@
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! Spherical to cartesian transformation matrix obtained with
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! Horton (http://theochem.github.com/horton/, 2015)
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! First index is the index of the carteisan AO, obtained by ao_power_index
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! First index is the index of the cartesian AO, obtained by ao_power_index
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! Second index is the index of the spherical AO
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BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
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|
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@ -288,8 +288,6 @@ double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,b
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! sum of integrals of type : int {t,[0,1]} exp-(rho.(P-Q)^2 * t^2) * t^i
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do i =0 ,n_pt_out,2
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accu += d(i) * rint(i/2,const)
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|
||||
! print *, i/2, const, d(i), rint(shiftr(i, 1), const)
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enddo
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NAI_pol_mult = accu * coeff
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|
|
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|
|
@ -42,7 +42,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
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|
||||
double precision :: wall_1, wall_2, wall_0
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||||
integer :: thread_num
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||||
integer :: omp_get_thread_num
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integer, external :: omp_get_thread_num
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||||
double precision :: c
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double precision :: Z
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||||
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@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
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integer :: power_A(3),power_B(3)
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integer :: i,j,k,l,m
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double precision :: Vloc, Vpseudo
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integer :: omp_get_thread_num
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integer, external :: omp_get_thread_num
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||||
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||||
double precision :: wall_1, wall_2, wall_0
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||||
integer :: thread_num
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||||
|
|
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|
@ -1237,7 +1237,7 @@ end
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integer nptsgridmax,nptsgrid,ik
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double precision p,q,r,s
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parameter(nptsgridmax=50)
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||||
double precision :: coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3)
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||||
double precision coefs_pseudo(nptsgridmax),ptsgrid(nptsgridmax,3)
|
||||
common/pseudos/coefs_pseudo,ptsgrid
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||||
|
||||
p=1.d0/dsqrt(2.d0)
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||||
|
|
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|
@ -1,191 +0,0 @@
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|||
|
||||
! ---
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||||
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||||
program test_cosgtos
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|
||||
implicit none
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||||
integer :: i, j
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||||
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||||
call init_expo()
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||||
|
||||
! call test_coef()
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||||
call test_1e_kin()
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||||
call test_1e_coul()
|
||||
|
||||
i = 1
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||||
j = 1
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||||
! call test_1e_coul_real(i, j)
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||||
! call test_1e_coul_cpx (i, j)
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||||
|
||||
end
|
||||
|
||||
! ---
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||||
|
||||
subroutine init_expo()
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||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
double precision, allocatable :: expo_im(:,:)
|
||||
|
||||
allocate(expo_im(ao_num, ao_prim_num_max))
|
||||
|
||||
do j = 1, ao_prim_num_max
|
||||
do i = 1, ao_num
|
||||
ao_expoim_cosgtos(i,j) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call ezfio_set_cosgtos_ao_int_ao_expoim_cosgtos(expo_im)
|
||||
|
||||
deallocate(expo_im)
|
||||
|
||||
end subroutine init_expo
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_coef()
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
double precision :: coef, coef_gtos, coef_cosgtos
|
||||
double precision :: delta, accu_abs
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||||
|
||||
print*, ' check coefs'
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||||
|
||||
accu_abs = 0.d0
|
||||
accu_abs = 0.d0
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||||
do i = 1, ao_num
|
||||
do j = 1, ao_prim_num(i)
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||||
|
||||
coef = ao_coef(i,j)
|
||||
coef_gtos = 1.d0 * ao_coef_normalized_ordered_transp(j,i)
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||||
coef_cosgtos = 2.d0 * ao_coef_norm_ord_transp_cosgtos (j,i)
|
||||
|
||||
delta = dabs(coef_gtos - coef_cosgtos)
|
||||
accu_abs += delta
|
||||
|
||||
if(delta .gt. 1.d-10) then
|
||||
print*, ' problem on: '
|
||||
print*, i, j
|
||||
print*, coef_gtos, coef_cosgtos, delta
|
||||
print*, coef
|
||||
stop
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, 'accu_abs = ', accu_abs
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||||
|
||||
end subroutine test_coef
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_1e_kin()
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||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
double precision :: integral_gtos, integral_cosgtos
|
||||
double precision :: delta, accu_abs
|
||||
|
||||
print*, ' check kin 1e integrals'
|
||||
|
||||
accu_abs = 0.d0
|
||||
accu_abs = 0.d0
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||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
integral_gtos = ao_kinetic_integrals (i,j)
|
||||
integral_cosgtos = ao_kinetic_integrals_cosgtos(i,j)
|
||||
|
||||
|
||||
delta = dabs(integral_gtos - integral_cosgtos)
|
||||
accu_abs += delta
|
||||
|
||||
if(delta .gt. 1.d-7) then
|
||||
print*, ' problem on: '
|
||||
print*, i, j
|
||||
print*, integral_gtos, integral_cosgtos, delta
|
||||
!stop
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'accu_abs = ', accu_abs
|
||||
|
||||
end subroutine test_1e_kin
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_1e_coul()
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
double precision :: integral_gtos, integral_cosgtos
|
||||
double precision :: delta, accu_abs
|
||||
|
||||
print*, ' check Coulomb 1e integrals'
|
||||
|
||||
accu_abs = 0.d0
|
||||
accu_abs = 0.d0
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
integral_gtos = ao_integrals_n_e (i,j)
|
||||
integral_cosgtos = ao_integrals_n_e_cosgtos(i,j)
|
||||
|
||||
delta = dabs(integral_gtos - integral_cosgtos)
|
||||
accu_abs += delta
|
||||
|
||||
if(delta .gt. 1.d-7) then
|
||||
print*, ' problem on: '
|
||||
print*, i, j
|
||||
print*, integral_gtos, integral_cosgtos, delta
|
||||
!stop
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'accu_abs = ', accu_abs
|
||||
|
||||
end subroutine test_1e_coul
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_1e_coul_cpx(i, j)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i, j
|
||||
double precision :: integral
|
||||
|
||||
integral = ao_integrals_n_e_cosgtos(i,j)
|
||||
|
||||
print*, ' cpx Coulomb 1e integrals', integral
|
||||
|
||||
end subroutine test_1e_coul_cpx
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_1e_coul_real(i, j)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i, j
|
||||
double precision :: integral
|
||||
|
||||
integral = ao_integrals_n_e(i,j)
|
||||
|
||||
print*, ' real Coulomb 1e integrals', integral
|
||||
|
||||
end subroutine test_1e_coul_real
|
||||
|
||||
! ---
|
||||
|
|
@ -1,165 +0,0 @@
|
|||
|
||||
! ---
|
||||
|
||||
program test_cosgtos
|
||||
|
||||
implicit none
|
||||
integer :: iao, jao, kao, lao
|
||||
|
||||
call init_expo()
|
||||
|
||||
! call test_coef()
|
||||
call test_2e()
|
||||
|
||||
iao = 1
|
||||
jao = 1
|
||||
kao = 1
|
||||
lao = 21
|
||||
! call test_2e_cpx (iao, jao, kao, lao)
|
||||
! call test_2e_real(iao, jao, kao, lao)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine init_expo()
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
double precision, allocatable :: expo_im(:,:)
|
||||
|
||||
allocate(expo_im(ao_num, ao_prim_num_max))
|
||||
|
||||
do j = 1, ao_prim_num_max
|
||||
do i = 1, ao_num
|
||||
ao_expoim_cosgtos(i,j) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call ezfio_set_cosgtos_ao_int_ao_expoim_cosgtos(expo_im)
|
||||
|
||||
deallocate(expo_im)
|
||||
|
||||
end subroutine init_expo
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_coef()
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: i, j
|
||||
double precision :: coef, coef_gtos, coef_cosgtos
|
||||
double precision :: delta, accu_abs
|
||||
|
||||
print*, ' check coefs'
|
||||
|
||||
accu_abs = 0.d0
|
||||
accu_abs = 0.d0
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_prim_num(i)
|
||||
|
||||
coef = ao_coef(i,j)
|
||||
coef_gtos = 1.d0 * ao_coef_normalized_ordered_transp(j,i)
|
||||
coef_cosgtos = 2.d0 * ao_coef_norm_ord_transp_cosgtos (j,i)
|
||||
|
||||
delta = dabs(coef_gtos - coef_cosgtos)
|
||||
accu_abs += delta
|
||||
|
||||
if(delta .gt. 1.d-10) then
|
||||
print*, ' problem on: '
|
||||
print*, i, j
|
||||
print*, coef_gtos, coef_cosgtos, delta
|
||||
print*, coef
|
||||
stop
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, 'accu_abs = ', accu_abs
|
||||
|
||||
end subroutine test_coef
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_2e()
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: iao, jao, kao, lao
|
||||
double precision :: integral_gtos, integral_cosgtos
|
||||
double precision :: delta, accu_abs
|
||||
|
||||
double precision :: ao_two_e_integral, ao_two_e_integral_cosgtos
|
||||
|
||||
print*, ' check integrals'
|
||||
|
||||
accu_abs = 0.d0
|
||||
accu_abs = 0.d0
|
||||
|
||||
! iao = 1
|
||||
! jao = 1
|
||||
! kao = 1
|
||||
! lao = 24
|
||||
|
||||
do iao = 1, ao_num ! r1
|
||||
do jao = 1, ao_num ! r2
|
||||
do kao = 1, ao_num ! r1
|
||||
do lao = 1, ao_num ! r2
|
||||
|
||||
integral_gtos = ao_two_e_integral (iao, kao, jao, lao)
|
||||
integral_cosgtos = ao_two_e_integral_cosgtos(iao, kao, jao, lao)
|
||||
|
||||
delta = dabs(integral_gtos - integral_cosgtos)
|
||||
accu_abs += delta
|
||||
|
||||
if(delta .gt. 1.d-7) then
|
||||
print*, ' problem on: '
|
||||
print*, iao, jao, kao, lao
|
||||
print*, integral_gtos, integral_cosgtos, delta
|
||||
!stop
|
||||
endif
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'accu_abs = ', accu_abs
|
||||
|
||||
end subroutine test_2e
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_2e_cpx(iao, jao, kao, lao)
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: iao, jao, kao, lao
|
||||
double precision :: integral
|
||||
double precision :: ao_two_e_integral_cosgtos
|
||||
|
||||
integral = ao_two_e_integral_cosgtos(iao, kao, jao, lao)
|
||||
print *, ' cosgtos: ', integral
|
||||
|
||||
end subroutine test_2e_cpx
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_2e_real(iao, jao, kao, lao)
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: iao, jao, kao, lao
|
||||
double precision :: integral
|
||||
double precision :: ao_two_e_integral
|
||||
|
||||
integral = ao_two_e_integral(iao, kao, jao, lao)
|
||||
print *, ' gtos: ', integral
|
||||
|
||||
end subroutine test_2e_real
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
|
|
@ -603,10 +603,7 @@ double precision function general_primitive_integral(dim, &
|
|||
!DIR$ FORCEINLINE
|
||||
call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out)
|
||||
double precision :: rint_sum
|
||||
|
||||
accu = accu + rint_sum(n_pt_out,const,d1)
|
||||
! print *, n_pt_out, d1(0:n_pt_out)
|
||||
! print *, accu
|
||||
|
||||
general_primitive_integral = fact_p * fact_q * accu *pi_5_2*p_inv*q_inv/dsqrt(p+q)
|
||||
end
|
||||
|
|
@ -871,15 +868,6 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i
|
|||
!DIR$ FORCEINLINE
|
||||
call I_x1_pol_mult(a_x,d_x,B10,B01,B00,C00,D00,d,n_pt1,n_pt_in)
|
||||
n_pt_out = n_pt1
|
||||
|
||||
! print *, ' '
|
||||
! print *, a_x, d_x
|
||||
! print *, B10, B01, B00, C00, D00
|
||||
! print *, n_pt1, d(0:n_pt1)
|
||||
! print *, ' '
|
||||
|
||||
|
||||
|
||||
if(n_pt1<0)then
|
||||
n_pt_out = -1
|
||||
do i = 0,n_pt_in
|
||||
|
|
|
|||
|
|
@ -268,6 +268,21 @@ subroutine print_spindet(string,Nint)
|
|||
|
||||
end
|
||||
|
||||
subroutine print_det_one_dimension(string,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Subroutine to print the content of a determinant using the '+-' notation
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: string(Nint)
|
||||
character*(2048) :: output(1)
|
||||
|
||||
call bitstring_to_str( output(1), string, Nint )
|
||||
print *, trim(output(1))
|
||||
|
||||
end
|
||||
|
||||
logical function is_integer_in_string(bite,string,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -1,9 +1,3 @@
|
|||
[pert_2rdm]
|
||||
type: logical
|
||||
doc: If true, computes the one- and two-body rdms with perturbation theory
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[save_wf_after_selection]
|
||||
type: logical
|
||||
doc: If true, saves the wave function after the selection, before the diagonalization
|
||||
|
|
@ -40,3 +34,9 @@ doc: Maximum number of excitation for beta determinants with respect to the Hart
|
|||
interface: ezfio,ocaml,provider
|
||||
default: -1
|
||||
|
||||
[twice_hierarchy_max]
|
||||
type: integer
|
||||
doc: Twice the maximum hierarchy parameter (excitation degree plus half the seniority number). Using -1 selects all determinants
|
||||
interface: ezfio,ocaml,provider
|
||||
default: -1
|
||||
|
||||
|
|
|
|||
|
|
@ -2,5 +2,4 @@ perturbation
|
|||
zmq
|
||||
mpi
|
||||
iterations
|
||||
two_body_rdm
|
||||
csf
|
||||
|
|
|
|||
|
|
@ -133,7 +133,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
|
||||
PROVIDE psi_det_hii selection_weight pseudo_sym
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
|
||||
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
if (h0_type == 'CFG') then
|
||||
PROVIDE psi_configuration_hii det_to_configuration
|
||||
|
|
@ -288,11 +288,12 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|||
call write_int(6,nproc_target,'Number of threads for PT2')
|
||||
call write_double(6,mem,'Memory (Gb)')
|
||||
|
||||
call omp_set_max_active_levels(1)
|
||||
call set_multiple_levels_omp(.False.)
|
||||
! call omp_set_max_active_levels(1)
|
||||
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
print '(A)', ' Samples Energy Variance Norm^2 Seconds'
|
||||
print '(A)', ' Samples Energy Variance Norm^2 Seconds'
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
|
|
@ -315,14 +316,15 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
call omp_set_max_active_levels(8)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
! call omp_set_max_active_levels(8)
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
do k=1,N_states
|
||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||
enddo
|
||||
SOFT_TOUCH pt2_overlap
|
||||
do k=1,N_states
|
||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||
enddo
|
||||
SOFT_TOUCH pt2_overlap
|
||||
|
||||
enddo
|
||||
FREE pt2_stoch_istate
|
||||
|
|
@ -524,21 +526,21 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
|
|||
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
|
||||
if(c > 2) then
|
||||
eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
eqt = dsqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = eqt
|
||||
|
||||
eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
eqt = dsqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % variance(pt2_stoch_istate) = eqt
|
||||
|
||||
eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
eqta(:) = dsqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
|
||||
|
||||
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
|
||||
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
|
||||
pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
pt2_data % variance(pt2_stoch_istate), &
|
||||
|
|
@ -576,11 +578,11 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
|
|||
endif
|
||||
do i=1,n_tasks
|
||||
if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
|
||||
stop -1
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
|
||||
stop -1
|
||||
endif
|
||||
call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
|
||||
f(index(i)) -= 1
|
||||
|
|
@ -843,7 +845,7 @@ END_PROVIDER
|
|||
do t=1, pt2_N_teeth
|
||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||
if (tooth_width == 0.d0) then
|
||||
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
||||
tooth_width = max(1.d-15,sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))))
|
||||
endif
|
||||
ASSERT(tooth_width > 0.d0)
|
||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||
|
|
|
|||
|
|
@ -195,7 +195,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
|
||||
integer :: l_a, nmax, idx
|
||||
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
|
||||
double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
allocate (indices(N_det), &
|
||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
||||
|
||||
|
|
@ -215,10 +218,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
i = psi_bilinear_matrix_rows(l_a)
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
|
||||
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k=k+1
|
||||
endif
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -242,10 +246,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
idx = psi_det_sorted_order( &
|
||||
psi_bilinear_matrix_order( &
|
||||
psi_bilinear_matrix_transp_order(l_a)))
|
||||
if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k=k+1
|
||||
endif
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -464,27 +469,21 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
|
||||
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
|
||||
minilist (N_int, 2, interesting(0)) )
|
||||
if(pert_2rdm)then
|
||||
allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
|
||||
do i=1,fullinteresting(0)
|
||||
do j = 1, N_states
|
||||
coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
! if(pert_2rdm)then
|
||||
! allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
|
||||
! do i=1,fullinteresting(0)
|
||||
! do j = 1, N_states
|
||||
! coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
|
||||
! enddo
|
||||
! enddo
|
||||
! endif
|
||||
|
||||
do i=1,fullinteresting(0)
|
||||
do k=1,N_int
|
||||
fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
|
||||
fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
|
||||
enddo
|
||||
fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
|
||||
enddo
|
||||
|
||||
do i=1,interesting(0)
|
||||
do k=1,N_int
|
||||
minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
|
||||
minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
|
||||
enddo
|
||||
minilist(:,:,i) = psi_det_sorted(:,:,interesting(i))
|
||||
enddo
|
||||
|
||||
do s2=s1,2
|
||||
|
|
@ -531,19 +530,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
|||
|
||||
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
|
||||
|
||||
if(.not.pert_2rdm)then
|
||||
! if(.not.pert_2rdm)then
|
||||
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
|
||||
else
|
||||
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
|
||||
endif
|
||||
! else
|
||||
! call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
|
||||
! endif
|
||||
end if
|
||||
enddo
|
||||
if(s1 /= s2) monoBdo = .false.
|
||||
enddo
|
||||
deallocate(fullminilist,minilist)
|
||||
if(pert_2rdm)then
|
||||
deallocate(coef_fullminilist_rev)
|
||||
endif
|
||||
! if(pert_2rdm)then
|
||||
! deallocate(coef_fullminilist_rev)
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
|
||||
|
|
@ -713,6 +712,25 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
if (do_cycle) cycle
|
||||
endif
|
||||
|
||||
if (twice_hierarchy_max >= 0) then
|
||||
s = 0
|
||||
do k=1,N_int
|
||||
s = s + popcnt(ieor(det(k,1),det(k,2)))
|
||||
enddo
|
||||
if ( mod(s,2)>0 ) stop 'For now, hierarchy CI is defined only for an even number of electrons'
|
||||
if (excitation_ref == 1) then
|
||||
call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
|
||||
else if (excitation_ref == 2) then
|
||||
stop 'For now, hierarchy CI is defined only for a single reference determinant'
|
||||
! do k=1,N_dominant_dets_of_cfgs
|
||||
! call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
|
||||
! enddo
|
||||
endif
|
||||
integer :: twice_hierarchy
|
||||
twice_hierarchy = degree + s/2
|
||||
if (twice_hierarchy > twice_hierarchy_max) cycle
|
||||
endif
|
||||
|
||||
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||
|
||||
w = 0d0
|
||||
|
|
@ -834,8 +852,28 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||
endif
|
||||
|
||||
end select
|
||||
|
||||
! To force the inclusion of determinants with a positive pt2 contribution
|
||||
if (e_pert(istate) > 1d-8) then
|
||||
w = -huge(1.0)
|
||||
endif
|
||||
|
||||
end do
|
||||
|
||||
!!!BEGIN_DEBUG
|
||||
! ! To check if the pt2 is taking determinants already in the wf
|
||||
! if (is_in_wavefunction(det(N_int,1),N_int)) then
|
||||
! logical, external :: is_in_wavefunction
|
||||
! print*, 'A determinant contributing to the pt2 is already in'
|
||||
! print*, 'the wave function:'
|
||||
! call print_det(det(N_int,1),N_int)
|
||||
! print*,'contribution to the pt2 for the states:', e_pert(:)
|
||||
! print*,'error in the filtering in'
|
||||
! print*, 'cipsi/selection.irp.f sub: selecte_singles_and_doubles'
|
||||
! print*, 'abort'
|
||||
! call abort
|
||||
! endif
|
||||
!!!END_DEBUG
|
||||
|
||||
integer(bit_kind) :: occ(N_int,2), n
|
||||
if (h0_type == 'CFG') then
|
||||
|
|
@ -1556,7 +1594,7 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
|||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
! Gives the indices(+1) of the bits set to 1 in the bit string
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: string(Nint)
|
||||
|
|
|
|||
|
|
@ -60,6 +60,7 @@ subroutine add_to_selection_buffer(b, det, val)
|
|||
b%val(b%cur) = val
|
||||
if(b%cur == size(b%val)) then
|
||||
call sort_selection_buffer(b)
|
||||
b%cur = b%cur-1
|
||||
end if
|
||||
end if
|
||||
end subroutine
|
||||
|
|
@ -86,43 +87,56 @@ subroutine merge_selection_buffers(b1, b2)
|
|||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
sze = max(size(b1%val), size(b2%val))
|
||||
rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
|
||||
call check_mem(rss,irp_here)
|
||||
! rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
|
||||
! call check_mem(rss,irp_here)
|
||||
allocate(val(sze), detmp(N_int, 2, sze))
|
||||
i1=1
|
||||
i2=1
|
||||
do i=1,nmwen
|
||||
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
|
||||
exit
|
||||
else if (i1 > b1%cur) then
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
|
||||
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
|
||||
i2=i2+1
|
||||
else if (i2 > b2%cur) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
|
||||
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
if (b1%val(i1) <= b2%val(i2)) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
|
||||
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
|
||||
i1=i1+1
|
||||
|
||||
select case (N_int)
|
||||
BEGIN_TEMPLATE
|
||||
case $case
|
||||
do i=1,nmwen
|
||||
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
|
||||
exit
|
||||
else if (i1 > b1%cur) then
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:$N_int,1,i) = b2%det(1:$N_int,1,i2)
|
||||
detmp(1:$N_int,2,i) = b2%det(1:$N_int,2,i2)
|
||||
i2=i2+1
|
||||
else if (i2 > b2%cur) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:$N_int,1,i) = b1%det(1:$N_int,1,i1)
|
||||
detmp(1:$N_int,2,i) = b1%det(1:$N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
|
||||
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
|
||||
i2=i2+1
|
||||
if (b1%val(i1) <= b2%val(i2)) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:$N_int,1,i) = b1%det(1:$N_int,1,i1)
|
||||
detmp(1:$N_int,2,i) = b1%det(1:$N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:$N_int,1,i) = b2%det(1:$N_int,1,i2)
|
||||
detmp(1:$N_int,2,i) = b2%det(1:$N_int,2,i2)
|
||||
i2=i2+1
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
do i=nmwen+1,b2%N
|
||||
val(i) = 0.d0
|
||||
! detmp(1:$N_int,1,i) = 0_bit_kind
|
||||
! detmp(1:$N_int,2,i) = 0_bit_kind
|
||||
enddo
|
||||
SUBST [ case, N_int ]
|
||||
(1); 1;;
|
||||
(2); 2;;
|
||||
(3); 3;;
|
||||
(4); 4;;
|
||||
default; N_int;;
|
||||
END_TEMPLATE
|
||||
end select
|
||||
deallocate(b2%det, b2%val)
|
||||
do i=nmwen+1,b2%N
|
||||
val(i) = 0.d0
|
||||
detmp(1:N_int,1:2,i) = 0_bit_kind
|
||||
enddo
|
||||
b2%det => detmp
|
||||
b2%val => val
|
||||
b2%mini = min(b2%mini,b2%val(b2%N))
|
||||
|
|
@ -144,8 +158,8 @@ subroutine sort_selection_buffer(b)
|
|||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
|
||||
call check_mem(rss,irp_here)
|
||||
! rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
|
||||
! call check_mem(rss,irp_here)
|
||||
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
|
||||
do i=1,b%cur
|
||||
iorder(i) = i
|
||||
|
|
@ -225,14 +239,14 @@ subroutine make_selection_buffer_s2(b)
|
|||
endif
|
||||
dup = .True.
|
||||
do k=1,N_int
|
||||
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
|
||||
.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
|
||||
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) .or. &
|
||||
(tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
|
||||
dup = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (dup) then
|
||||
val(i) = max(val(i), val(j))
|
||||
val(i) = min(val(i), val(j))
|
||||
duplicate(j) = .True.
|
||||
endif
|
||||
j+=1
|
||||
|
|
@ -282,9 +296,6 @@ subroutine make_selection_buffer_s2(b)
|
|||
call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
|
||||
n_d = n_d + sze
|
||||
if (n_d > b%cur) then
|
||||
! if (n_d - b%cur > b%cur - n_d + sze) then
|
||||
! n_d = n_d - sze
|
||||
! endif
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
|
@ -329,10 +340,11 @@ subroutine remove_duplicates_in_selection_buffer(b)
|
|||
integer(bit_kind), allocatable :: tmp_array(:,:,:)
|
||||
logical, allocatable :: duplicate(:)
|
||||
|
||||
n_d = b%cur
|
||||
logical :: found_duplicates
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
|
||||
n_d = b%cur
|
||||
rss = (4*N_int+4)*memory_of_double(n_d)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
|
|
|
|||
|
|
@ -38,11 +38,11 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
|
|||
|
||||
avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
|
||||
|
||||
dt = 8.d0 !* selection_factor
|
||||
dt = 4.d0 !* selection_factor
|
||||
do k=1,N_st
|
||||
element = exp(dt*(pt2(k)/avg - 1.d0))
|
||||
element = min(2.0d0 , element)
|
||||
element = max(0.5d0 , element)
|
||||
element = pt2(k) !exp(dt*(pt2(k)/avg - 1.d0))
|
||||
! element = min(2.0d0 , element)
|
||||
! element = max(0.5d0 , element)
|
||||
pt2_match_weight(k) *= element
|
||||
enddo
|
||||
|
||||
|
|
@ -50,9 +50,9 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
|
|||
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
|
||||
|
||||
do k=1,N_st
|
||||
element = exp(dt*(variance(k)/avg -1.d0))
|
||||
element = min(2.0d0 , element)
|
||||
element = max(0.5d0 , element)
|
||||
element = variance(k) ! exp(dt*(variance(k)/avg -1.d0))
|
||||
! element = min(2.0d0 , element)
|
||||
! element = max(0.5d0 , element)
|
||||
variance_match_weight(k) *= element
|
||||
enddo
|
||||
|
||||
|
|
@ -62,6 +62,9 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
|
|||
variance_match_weight(:) = 1.d0
|
||||
endif
|
||||
|
||||
pt2_match_weight(:) = pt2_match_weight(:)/sum(pt2_match_weight(:))
|
||||
variance_match_weight(:) = variance_match_weight(:)/sum(variance_match_weight(:))
|
||||
|
||||
threshold_davidson_pt2 = min(1.d-6, &
|
||||
max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
|
||||
|
||||
|
|
@ -87,7 +90,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||
selection_weight(1:N_states) = c0_weight(1:N_states)
|
||||
|
||||
case (2)
|
||||
print *, 'Using pt2-matching weight in selection'
|
||||
print *, 'Using PT2-matching weight in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
|
||||
|
|
@ -97,7 +100,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
case (4)
|
||||
print *, 'Using variance- and pt2-matching weights in selection'
|
||||
print *, 'Using variance- and PT2-matching weights in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states))
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
|
@ -112,7 +115,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||
selection_weight(1:N_states) = c0_weight(1:N_states)
|
||||
|
||||
case (7)
|
||||
print *, 'Input weights multiplied by variance- and pt2-matching'
|
||||
print *, 'Input weights multiplied by variance- and PT2-matching'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
|
@ -128,6 +131,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
|||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
end select
|
||||
selection_weight(:) = selection_weight(:)/sum(selection_weight(:))
|
||||
print *, '# Total weight ', real(selection_weight(:),4)
|
||||
|
||||
END_PROVIDER
|
||||
|
|
|
|||
|
|
@ -4,7 +4,8 @@ subroutine run_slave_cipsi
|
|||
! Helper program for distributed parallelism
|
||||
END_DOC
|
||||
|
||||
call omp_set_max_active_levels(1)
|
||||
call set_multiple_levels_omp(.False.)
|
||||
! call omp_set_max_active_levels(1)
|
||||
distributed_davidson = .False.
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf distributed_davidson
|
||||
|
|
@ -171,9 +172,11 @@ subroutine run_slave_main
|
|||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
|
||||
!---
|
||||
call omp_set_max_active_levels(8)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
! call omp_set_max_active_levels(8)
|
||||
call davidson_slave_tcp(0)
|
||||
call omp_set_max_active_levels(1)
|
||||
call set_multiple_levels_omp(.False.)
|
||||
! call omp_set_max_active_levels(1)
|
||||
print *, mpi_rank, ': Davidson done'
|
||||
!---
|
||||
|
||||
|
|
|
|||
|
|
@ -22,7 +22,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
|
|||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
|
||||
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
|
||||
|
||||
|
|
|
|||
|
|
@ -62,6 +62,7 @@ subroutine run
|
|||
else
|
||||
call H_apply_cis
|
||||
endif
|
||||
print*,''
|
||||
print *, 'N_det = ', N_det
|
||||
print*,'******************************'
|
||||
print *, 'Energies of the states:'
|
||||
|
|
@ -69,11 +70,13 @@ subroutine run
|
|||
print *, i, CI_energy(i)
|
||||
enddo
|
||||
if (N_states > 1) then
|
||||
print*,'******************************'
|
||||
print*,'Excitation energies '
|
||||
print*,''
|
||||
print*,'******************************************************'
|
||||
print*,'Excitation energies (au) (eV)'
|
||||
do i = 2, N_states
|
||||
print*, i ,CI_energy(i) - CI_energy(1)
|
||||
print*, i ,CI_energy(i) - CI_energy(1), (CI_energy(i) - CI_energy(1))/0.0367502d0
|
||||
enddo
|
||||
print*,''
|
||||
endif
|
||||
|
||||
call ezfio_set_cis_energy(CI_energy)
|
||||
|
|
|
|||
|
|
@ -77,7 +77,7 @@ function run() {
|
|||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file ch4.ezfio
|
||||
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
|
||||
run -40.2403962667047 -39.843315
|
||||
run -40.2403962667047 -39.8433221754964
|
||||
}
|
||||
|
||||
@test "SiH3" { # 20.2202s 1.38648m
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@ subroutine run
|
|||
endif
|
||||
psi_coef = ci_eigenvectors
|
||||
SOFT_TOUCH psi_coef
|
||||
call save_wavefunction
|
||||
call save_wavefunction_truncated(save_threshold)
|
||||
call ezfio_set_cisd_energy(CI_energy)
|
||||
|
||||
do i = 1,N_states
|
||||
|
|
|
|||
|
|
@ -508,7 +508,8 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
|
|||
endif
|
||||
|
||||
|
||||
call omp_set_max_active_levels(5)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
! call omp_set_max_active_levels(5)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
|
|
@ -546,21 +547,6 @@ end
|
|||
|
||||
|
||||
|
||||
!BEGIN_PROVIDER [ integer, nthreads_davidson ]
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Number of threads for Davidson
|
||||
! END_DOC
|
||||
! nthreads_davidson = nproc
|
||||
! character*(32) :: env
|
||||
! call getenv('QP_NTHREADS_DAVIDSON',env)
|
||||
! if (trim(env) /= '') then
|
||||
! read(env,*) nthreads_davidson
|
||||
! call write_int(6,nthreads_davidson,'Target number of threads for <Psi|H|Psi>')
|
||||
! endif
|
||||
!END_PROVIDER
|
||||
|
||||
|
||||
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -464,7 +464,8 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
|
|||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
call omp_set_max_active_levels(4)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
! call omp_set_max_active_levels(4)
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
|
|
|
|||
|
|
@ -464,7 +464,8 @@ subroutine H_u_0_nstates_zmq(v_0,u_0,N_st,sze)
|
|||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
call omp_set_max_active_levels(4)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
! call omp_set_max_active_levels(4)
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) PRIVATE(ithread)
|
||||
ithread = omp_get_thread_num()
|
||||
if (ithread == 0 ) then
|
||||
|
|
|
|||
|
|
@ -14,15 +14,6 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
|
|||
endif
|
||||
END_PROVIDER
|
||||
|
||||
!BEGIN_PROVIDER [ double precision, threshold_davidson_pt2 ]
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
! ! Threshold of Davidson's algorithm, using PT2 as a guide
|
||||
! END_DOC
|
||||
! threshold_davidson_pt2 = threshold_davidson
|
||||
!
|
||||
!END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
|
||||
|
|
@ -154,7 +145,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(3,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2, itermax, istate, ii
|
||||
integer :: shift, shift2, itermax, istate
|
||||
double precision :: r1, r2, alpha
|
||||
logical :: state_ok(N_st_diag_in*davidson_sze_max)
|
||||
integer :: nproc_target
|
||||
|
|
@ -354,27 +345,20 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
|||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
if ((iter > 1).or.(itertot == 1)) then
|
||||
! if ((iter > 1).or.(itertot == 1)) then
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
if ((sze > 100000).and.distributed_davidson) then
|
||||
call H_S2_u_0_nstates_zmq (W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
|
||||
else
|
||||
double precision :: irp_rdtsc
|
||||
double precision :: ticks_0, ticks_1
|
||||
integer*8 :: irp_imax
|
||||
irp_imax = 1
|
||||
!ticks_0 = irp_rdtsc()
|
||||
call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze)
|
||||
!ticks_1 = irp_rdtsc()
|
||||
!print *,' ----Cycles:',(ticks_1-ticks_0)/dble(irp_imax)," ----"
|
||||
endif
|
||||
S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag))
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
endif
|
||||
! else
|
||||
! ! Already computed in update below
|
||||
! continue
|
||||
! endif
|
||||
|
||||
if (dressing_state > 0) then
|
||||
|
||||
|
|
|
|||
|
|
@ -317,7 +317,7 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze,
|
|||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
if( (iter > 1) .or. (itertot == 1) ) then
|
||||
! if( (iter > 1) .or. (itertot == 1) ) then
|
||||
|
||||
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
|
||||
call ortho_qr(U, size(U, 1), sze, shift2)
|
||||
|
|
@ -331,10 +331,10 @@ subroutine davidson_diag_nonsym_hjj(dets_in, u_in, H_jj, energies, dim_in, sze,
|
|||
else
|
||||
call H_u_0_nstates_openmp(W(1,shift+1), U(1,shift+1), N_st_diag, sze)
|
||||
endif
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
endif
|
||||
! else
|
||||
! ! Already computed in update below
|
||||
! continue
|
||||
! endif
|
||||
|
||||
if(dressing_state > 0) then
|
||||
|
||||
|
|
|
|||
|
|
@ -299,6 +299,7 @@ subroutine diagonalize_CI
|
|||
! eigenstates of the |CI| matrix.
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
PROVIDE distributed_davidson
|
||||
do j=1,N_states
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_eigenvectors(i,j)
|
||||
|
|
|
|||
|
|
@ -1,39 +0,0 @@
|
|||
!BEGIN_PROVIDER [ integer, n_states_diag ]
|
||||
! implicit none
|
||||
! BEGIN_DOC
|
||||
!! Number of states to consider during the Davdison diagonalization
|
||||
! END_DOC
|
||||
!
|
||||
! logical :: has
|
||||
! PROVIDE ezfio_filename
|
||||
! if (mpi_master) then
|
||||
!
|
||||
! call ezfio_has_davidson_n_states_diag(has)
|
||||
! if (has) then
|
||||
! call ezfio_get_davidson_n_states_diag(n_states_diag)
|
||||
! else
|
||||
! print *, 'davidson/n_states_diag not found in EZFIO file'
|
||||
! stop 1
|
||||
! endif
|
||||
! n_states_diag = max(2,N_states * N_states_diag)
|
||||
! endif
|
||||
! IRP_IF MPI_DEBUG
|
||||
! print *, irp_here, mpi_rank
|
||||
! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
! IRP_ENDIF
|
||||
! IRP_IF MPI
|
||||
! include 'mpif.h'
|
||||
! integer :: ierr
|
||||
! call MPI_BCAST( n_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
! if (ierr /= MPI_SUCCESS) then
|
||||
! stop 'Unable to read n_states_diag with MPI'
|
||||
! endif
|
||||
! IRP_ENDIF
|
||||
!
|
||||
! call write_time(6)
|
||||
! if (mpi_master) then
|
||||
! write(6, *) 'Read n_states_diag'
|
||||
! endif
|
||||
!
|
||||
!END_PROVIDER
|
||||
!
|
||||
|
|
@ -2,3 +2,4 @@
|
|||
davidson_keywords
|
||||
=================
|
||||
|
||||
Keywords used for Davidson algorithms.
|
||||
|
|
|
|||
|
|
@ -42,13 +42,13 @@ default: 2
|
|||
|
||||
[weight_selection]
|
||||
type: integer
|
||||
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and rPT2 matching 8: input state-average multiplied by rPT2 matching 9: input state-average multiplied by variance matching
|
||||
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: PT2 matching, 3: variance matching, 4: variance and PT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and PT2 matching 8: input state-average multiplied by PT2 matching 9: input state-average multiplied by variance matching
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1
|
||||
|
||||
[threshold_generators]
|
||||
type: Threshold
|
||||
doc: Thresholds on generators (fraction of the square of the norm)
|
||||
doc: Thresholds on generators (fraction of the square of the norm)
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0.999
|
||||
|
||||
|
|
@ -80,7 +80,7 @@ type: integer
|
|||
[psi_coef]
|
||||
interface: ezfio
|
||||
doc: Coefficients of the wave function
|
||||
type: double precision
|
||||
type: double precision
|
||||
size: (determinants.n_det,determinants.n_states)
|
||||
|
||||
[psi_det]
|
||||
|
|
@ -92,7 +92,7 @@ size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
|||
[psi_coef_qp_edit]
|
||||
interface: ezfio
|
||||
doc: Coefficients of the wave function
|
||||
type: double precision
|
||||
type: double precision
|
||||
size: (determinants.n_det_qp_edit,determinants.n_states)
|
||||
|
||||
[psi_det_qp_edit]
|
||||
|
|
@ -126,13 +126,13 @@ default: 1.
|
|||
|
||||
[thresh_sym]
|
||||
type: Threshold
|
||||
doc: Thresholds to check if a determinant is connected with HF
|
||||
doc: Thresholds to check if a determinant is connected with HF
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-15
|
||||
|
||||
[pseudo_sym]
|
||||
type: logical
|
||||
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
|
||||
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
|
|
|
|||
|
|
@ -103,13 +103,17 @@ BEGIN_PROVIDER [ double precision, expected_s2]
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
|
||||
BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, s_values, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! array of the averaged values of the S^2 operator on the various states
|
||||
END_DOC
|
||||
integer :: i
|
||||
call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
|
||||
do i = 1, N_states
|
||||
s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4.d0 * s2_values(i)))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -438,7 +438,7 @@ subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
|
|||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
! Gives the indices(+1) of the bits set to 1 in the bit string
|
||||
! For alpha/beta determinants.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
|
|
|
|||
|
|
@ -1179,7 +1179,7 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
|||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
! Gives the indices(+1) of the bits set to 1 in the bit string
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: string(Nint)
|
||||
|
|
|
|||
|
|
@ -72,7 +72,8 @@ subroutine run_dress_slave(thread,iproce,energy)
|
|||
provide psi_energy
|
||||
ending = dress_N_cp+1
|
||||
ntask_tbd = 0
|
||||
call omp_set_max_active_levels(8)
|
||||
call set_multiple_levels_omp(.True.)
|
||||
! call omp_set_max_active_levels(8)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(SHARED) &
|
||||
!$OMP PRIVATE(interesting, breve_delta_m, task_id) &
|
||||
|
|
@ -84,7 +85,8 @@ subroutine run_dress_slave(thread,iproce,energy)
|
|||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
integer, external :: connect_to_taskserver
|
||||
!$OMP CRITICAL
|
||||
call omp_set_max_active_levels(1)
|
||||
call set_multiple_levels_omp(.False.)
|
||||
! call omp_set_max_active_levels(1)
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
print *, irp_here, ': Unable to connect to task server'
|
||||
stop -1
|
||||
|
|
@ -296,7 +298,8 @@ subroutine run_dress_slave(thread,iproce,energy)
|
|||
!$OMP END CRITICAL
|
||||
|
||||
!$OMP END PARALLEL
|
||||
call omp_set_max_active_levels(1)
|
||||
call set_multiple_levels_omp(.False.)
|
||||
! call omp_set_max_active_levels(1)
|
||||
! do i=0,dress_N_cp+1
|
||||
! call omp_destroy_lock(lck_sto(i))
|
||||
! end do
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@ subroutine write_time(iunit)
|
|||
ct = ct - output_cpu_time_0
|
||||
call wall_time(wt)
|
||||
wt = wt - output_wall_time_0
|
||||
write(6,'(A,F14.6,A,F14.6,A)') &
|
||||
write(6,'(A,F14.2,A,F14.2,A)') &
|
||||
'.. >>>>> [ WALL TIME: ', wt, ' s ] [ CPU TIME: ', ct, ' s ] <<<<< ..'
|
||||
write(6,*)
|
||||
end
|
||||
|
|
|
|||
|
|
@ -98,7 +98,7 @@ subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s
|
|||
enddo
|
||||
endif
|
||||
|
||||
call print_energy_components()
|
||||
! call print_energy_components()
|
||||
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,9 @@
|
|||
|
||||
subroutine give_all_mos_at_r(r,mos_array)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! mos_array(i) = ith MO function evaluated at "r"
|
||||
END_DOC
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: mos_array(mo_num)
|
||||
double precision :: aos_array(ao_num)
|
||||
|
|
|
|||
|
|
@ -3,12 +3,13 @@ BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
|
|||
BEGIN_DOC
|
||||
! $C.C^t$ over $\alpha$ MOs
|
||||
END_DOC
|
||||
SCF_density_matrix_ao_alpha = 0.d0
|
||||
if(elec_alpha_num.gt.0)then
|
||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1))
|
||||
if(elec_alpha_num > 0)then
|
||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1))
|
||||
else
|
||||
SCF_density_matrix_ao_alpha = 0.d0
|
||||
endif
|
||||
|
||||
! integer :: i, j
|
||||
|
|
@ -29,12 +30,13 @@ BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num)
|
|||
BEGIN_DOC
|
||||
! $C.C^t$ over $\beta$ MOs
|
||||
END_DOC
|
||||
SCF_density_matrix_ao_beta = 0.d0
|
||||
if(elec_beta_num.gt.0)then
|
||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1))
|
||||
if(elec_beta_num > 0)then
|
||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1))
|
||||
else
|
||||
SCF_density_matrix_ao_beta = 0.d0
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
|
|
|||
|
|
@ -3,3 +3,4 @@ mo_two_e_erf_ints
|
|||
aux_quantities
|
||||
hartree_fock
|
||||
dft_utils_in_r
|
||||
two_body_rdm
|
||||
|
|
|
|||
|
|
@ -1,5 +1,7 @@
|
|||
program print_dipole
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
SOFT_TOUCH read_wf
|
||||
call print_z_dipole_moment_only
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -0,0 +1,98 @@
|
|||
program truncate_wf
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Truncate the wave function
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
if (s2_eig) then
|
||||
call routine_s2
|
||||
else
|
||||
call routine
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
integer :: ndet_max
|
||||
print*, 'Max number of determinants ?'
|
||||
read(5,*) ndet_max
|
||||
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
|
||||
double precision, allocatable :: psi_coef_tmp(:,:)
|
||||
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
|
||||
|
||||
integer :: i,j
|
||||
double precision :: accu(N_states)
|
||||
accu = 0.d0
|
||||
do i = 1, ndet_max
|
||||
do j = 1, N_int
|
||||
psi_det_tmp(j,1,i) = psi_det_sorted(j,1,i)
|
||||
psi_det_tmp(j,2,i) = psi_det_sorted(j,2,i)
|
||||
enddo
|
||||
do j = 1, N_states
|
||||
psi_coef_tmp(i,j) = psi_coef_sorted(i,j)
|
||||
accu(j) += psi_coef_tmp(i,j) **2
|
||||
enddo
|
||||
enddo
|
||||
do j = 1, N_states
|
||||
accu(j) = 1.d0/dsqrt(accu(j))
|
||||
enddo
|
||||
do j = 1, N_states
|
||||
do i = 1, ndet_max
|
||||
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
|
||||
|
||||
end
|
||||
|
||||
subroutine routine_s2
|
||||
implicit none
|
||||
integer :: ndet_max
|
||||
double precision :: wmin
|
||||
integer(bit_kind), allocatable :: psi_det_tmp(:,:,:)
|
||||
double precision, allocatable :: psi_coef_tmp(:,:)
|
||||
integer :: i,j,k
|
||||
double precision :: accu(N_states)
|
||||
|
||||
print *, 'Weights of the CFG'
|
||||
do i=1,N_det
|
||||
print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
|
||||
enddo
|
||||
print*, 'Min weight of the configuration?'
|
||||
read(5,*) wmin
|
||||
|
||||
ndet_max = 0
|
||||
do i=1,N_det
|
||||
if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
|
||||
ndet_max = ndet_max+1
|
||||
enddo
|
||||
|
||||
allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states))
|
||||
|
||||
accu = 0.d0
|
||||
k=0
|
||||
do i = 1, N_det
|
||||
if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
|
||||
k = k+1
|
||||
do j = 1, N_int
|
||||
psi_det_tmp(j,1,k) = psi_det(j,1,i)
|
||||
psi_det_tmp(j,2,k) = psi_det(j,2,i)
|
||||
enddo
|
||||
do j = 1, N_states
|
||||
psi_coef_tmp(k,j) = psi_coef(i,j)
|
||||
accu(j) += psi_coef_tmp(k,j)**2
|
||||
enddo
|
||||
enddo
|
||||
do j = 1, N_states
|
||||
accu(j) = 1.d0/dsqrt(accu(j))
|
||||
enddo
|
||||
do j = 1, N_states
|
||||
do i = 1, ndet_max
|
||||
psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp)
|
||||
|
||||
end
|
||||
|
|
@ -14,7 +14,7 @@ double precision, parameter :: thresh = 1.d-15
|
|||
double precision, parameter :: cx_lda = -0.73855876638202234d0
|
||||
double precision, parameter :: c_2_4_3 = 2.5198420997897464d0
|
||||
double precision, parameter :: cst_lda = -0.93052573634909996d0
|
||||
double precision, parameter :: c_4_3 = 1.3333333333333333d0
|
||||
double precision, parameter :: c_1_3 = 0.3333333333333333d0
|
||||
double precision, parameter :: c_4_3 = 4.d0/3.d0
|
||||
double precision, parameter :: c_1_3 = 1.d0/3.d0
|
||||
double precision, parameter :: sq_op5 = dsqrt(0.5d0)
|
||||
double precision, parameter :: dlog_2pi = dlog(2.d0*dacos(-1.d0))
|
||||
|
|
|
|||
|
|
@ -114,7 +114,7 @@ subroutine print_memory_usage()
|
|||
call resident_memory(rss)
|
||||
call total_memory(mem)
|
||||
|
||||
write(*,'(A,F14.6,A,F14.6,A)') &
|
||||
write(*,'(A,F14.3,A,F14.3,A)') &
|
||||
'.. >>>>> [ RES MEM : ', rss , &
|
||||
' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..'
|
||||
end
|
||||
|
|
|
|||
|
|
@ -0,0 +1,26 @@
|
|||
subroutine set_multiple_levels_omp(activate)
|
||||
|
||||
BEGIN_DOC
|
||||
! If true, activate OpenMP nested parallelism. If false, deactivate.
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
logical, intent(in) :: activate
|
||||
|
||||
if (activate) then
|
||||
call omp_set_max_active_levels(3)
|
||||
|
||||
IRP_IF SET_NESTED
|
||||
call omp_set_nested(.True.)
|
||||
IRP_ENDIF
|
||||
|
||||
else
|
||||
|
||||
call omp_set_max_active_levels(1)
|
||||
|
||||
IRP_IF SET_NESTED
|
||||
call omp_set_nested(.False.)
|
||||
IRP_ENDIF
|
||||
end if
|
||||
|
||||
end
|
||||
|
|
@ -328,7 +328,7 @@ BEGIN_PROVIDER [ integer, nproc ]
|
|||
! Number of current OpenMP threads
|
||||
END_DOC
|
||||
|
||||
integer :: omp_get_num_threads
|
||||
integer, external :: omp_get_num_threads
|
||||
nproc = 1
|
||||
!$OMP PARALLEL
|
||||
!$OMP MASTER
|
||||
|
|
|
|||
Loading…
Reference in New Issue