From 1cf73ea3b6f6fa8439151aa99efc661a5615f6a8 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 16 Jan 2019 15:21:51 +0100 Subject: [PATCH 1/2] merge with scemama --- docs/source/modules/dft_utils_one_e.rst | 16 +- docs/source/modules/generators_full.rst | 67 ------- docs/source/modules/kohn_sham.rst | 168 +++++++++++++++++- docs/source/modules/kohn_sham_rs.rst | 164 ----------------- docs/source/modules/single_ref_method.rst | 71 ++++++++ docs/source/modules/tools.rst | 14 ++ .../programmers_guide/index_providers.rst | 3 +- docs/source/programs/cis.rst | 2 +- man/cis.1 | 2 +- 9 files changed, 263 insertions(+), 244 deletions(-) diff --git a/docs/source/modules/dft_utils_one_e.rst b/docs/source/modules/dft_utils_one_e.rst index d4fd5abd..57e039d4 100644 --- a/docs/source/modules/dft_utils_one_e.rst +++ b/docs/source/modules/dft_utils_one_e.rst @@ -586,13 +586,13 @@ Providers double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states) - File: :file:`sr_coulomb.irp.f` + File: :file:`effective_pot.irp.f` - Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle` + Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle` + + on the |MO| basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation. - Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation. - shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal @@ -604,13 +604,13 @@ Providers double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states) - File: :file:`sr_coulomb.irp.f` + File: :file:`effective_pot.irp.f` - Effective_one_e_potential(i,j) = :math:`\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle` + Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle` + + on the |MO| basis Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation. - Taking the expectation value does not provide any energy, but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation. - shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal diff --git a/docs/source/modules/generators_full.rst b/docs/source/modules/generators_full.rst index ef72c4e7..a4cdc68e 100644 --- a/docs/source/modules/generators_full.rst +++ b/docs/source/modules/generators_full.rst @@ -33,33 +33,6 @@ Providers -.. c:var:: n_det_generators - - .. code:: text - - integer :: n_det_generators - - File: :file:`generators.irp.f` - - For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant - - - - -.. c:var:: psi_coef_generators - - .. code:: text - - integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) - - File: :file:`generators.irp.f` - - For Single reference wave functions, the generator is the Hartree-Fock determinant - - - - .. c:var:: psi_coef_sorted_gen .. code:: text @@ -75,20 +48,6 @@ Providers -.. c:var:: psi_det_generators - - .. code:: text - - integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) - - File: :file:`generators.irp.f` - - For Single reference wave functions, the generator is the Hartree-Fock determinant - - - - .. c:var:: psi_det_sorted_gen .. code:: text @@ -117,29 +76,3 @@ Providers For Single reference wave functions, the generator is the Hartree-Fock determinant - - -.. c:var:: select_max - - .. code:: text - - double precision, allocatable :: select_max (size_select_max) - - File: :file:`generators.irp.f` - - Memo to skip useless selectors - - - - -.. c:var:: size_select_max - - .. code:: text - - integer :: size_select_max - - File: :file:`generators.irp.f` - - Size of the select_max array - - diff --git a/docs/source/modules/kohn_sham.rst b/docs/source/modules/kohn_sham.rst index 6f60bf18..9385db1b 100644 --- a/docs/source/modules/kohn_sham.rst +++ b/docs/source/modules/kohn_sham.rst @@ -57,6 +57,105 @@ Providers --------- +.. c:var:: ao_potential_alpha_xc + + .. code:: text + + double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) + double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: ao_potential_beta_xc + + .. code:: text + + double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) + double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: e_correlation_dft + + .. code:: text + + double precision :: e_correlation_dft + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: e_exchange_dft + + .. code:: text + + double precision :: e_exchange_dft + + File: :file:`pot_functionals.irp.f` + + + + + + +.. c:var:: fock_matrix_alpha_no_xc_ao + + .. code:: text + + double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) + double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) + + File: :file:`fock_matrix_ks.irp.f` + + Mono electronic an Coulomb matrix in ao basis set + + + + +.. c:var:: fock_matrix_beta_no_xc_ao + + .. code:: text + + double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) + double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) + + File: :file:`fock_matrix_ks.irp.f` + + Mono electronic an Coulomb matrix in ao basis set + + + + +.. c:var:: fock_matrix_energy + + .. code:: text + + double precision :: ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`ks_enery.irp.f` + + Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + + .. c:var:: ks_energy .. code:: text @@ -73,17 +172,82 @@ Providers + +.. c:var:: one_e_energy + + .. code:: text + + double precision :: ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`ks_enery.irp.f` + + Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + + +.. c:var:: trace_potential_xc + + .. code:: text + + double precision :: ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`ks_enery.irp.f` + + Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + + +.. c:var:: two_e_energy + + .. code:: text + + double precision :: ks_energy + double precision :: two_e_energy + double precision :: one_e_energy + double precision :: fock_matrix_energy + double precision :: trace_potential_xc + + File: :file:`ks_enery.irp.f` + + Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. + + + Subroutines / functions ----------------------- -.. c:function:: ks_cf +.. c:function:: check_coherence_functional .. code:: text - subroutine ks_cf + subroutine check_coherence_functional + + File: :file:`ks_scf.irp.f` + + + + + + + +.. c:function:: srs_ks_cf + + .. code:: text + + subroutine srs_ks_cf File: :file:`ks_scf.irp.f` diff --git a/docs/source/modules/kohn_sham_rs.rst b/docs/source/modules/kohn_sham_rs.rst index f3c74591..1e0cfd04 100644 --- a/docs/source/modules/kohn_sham_rs.rst +++ b/docs/source/modules/kohn_sham_rs.rst @@ -65,122 +65,6 @@ Providers --------- -.. c:var:: ao_potential_alpha_xc - - .. code:: text - - double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) - double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: ao_potential_beta_xc - - .. code:: text - - double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num) - double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num) - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: e_correlation_dft - - .. code:: text - - double precision :: e_correlation_dft - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: e_exchange_dft - - .. code:: text - - double precision :: e_exchange_dft - - File: :file:`pot_functionals.irp.f` - - - - - - -.. c:var:: fock_matrix_alpha_no_xc_ao - - .. code:: text - - double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) - double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) - - File: :file:`fock_matrix_rs_ks.irp.f` - - Mono electronic an Coulomb matrix in AO basis set - - - - -.. c:var:: fock_matrix_beta_no_xc_ao - - .. code:: text - - double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num) - double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num) - - File: :file:`fock_matrix_rs_ks.irp.f` - - Mono electronic an Coulomb matrix in AO basis set - - - - -.. c:var:: fock_matrix_energy - - .. code:: text - - double precision :: rs_ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`rs_ks_energy.irp.f` - - Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - - -.. c:var:: one_e_energy - - .. code:: text - - double precision :: rs_ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`rs_ks_energy.irp.f` - - Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - - .. c:var:: rs_ks_energy .. code:: text @@ -197,54 +81,6 @@ Providers - -.. c:var:: trace_potential_xc - - .. code:: text - - double precision :: rs_ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`rs_ks_energy.irp.f` - - Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - - -.. c:var:: two_e_energy - - .. code:: text - - double precision :: rs_ks_energy - double precision :: two_e_energy - double precision :: one_e_energy - double precision :: fock_matrix_energy - double precision :: trace_potential_xc - - File: :file:`rs_ks_energy.irp.f` - - Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity. - - - Subroutines / functions ----------------------- - - - -.. c:function:: check_coherence_functional - - .. code:: text - - subroutine check_coherence_functional - - File: :file:`rs_ks_scf.irp.f` - - - - diff --git a/docs/source/modules/single_ref_method.rst b/docs/source/modules/single_ref_method.rst index 1365acc7..8b28425f 100644 --- a/docs/source/modules/single_ref_method.rst +++ b/docs/source/modules/single_ref_method.rst @@ -12,3 +12,74 @@ Include this module for single reference methods. Using this module, the only generator determinant is the Hartree-Fock determinant. + + +Providers +--------- + + +.. c:var:: n_det_generators + + .. code:: text + + integer :: n_det_generators + + File: :file:`generators.irp.f` + + For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant + + + + +.. c:var:: psi_coef_generators + + .. code:: text + + integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) + + File: :file:`generators.irp.f` + + For Single reference wave functions, the generator is the Hartree-Fock determinant + + + + +.. c:var:: psi_det_generators + + .. code:: text + + integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size) + double precision, allocatable :: psi_coef_generators (psi_det_size,N_states) + + File: :file:`generators.irp.f` + + For Single reference wave functions, the generator is the Hartree-Fock determinant + + + + +.. c:var:: select_max + + .. code:: text + + double precision, allocatable :: select_max (1) + + File: :file:`generators.irp.f` + + Memo to skip useless selectors + + + + +.. c:var:: size_select_max + + .. code:: text + + integer :: size_select_max + + File: :file:`generators.irp.f` + + Size of select_max + + diff --git a/docs/source/modules/tools.rst b/docs/source/modules/tools.rst index 9e916ab2..bfb06748 100644 --- a/docs/source/modules/tools.rst +++ b/docs/source/modules/tools.rst @@ -101,6 +101,20 @@ Subroutines / functions +.. c:function:: write_integrals + + .. code:: text + + subroutine write_integrals + + File: :file:`write_integrals_erf.irp.f` + + Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder + + + + + .. c:function:: write_intro_gamess .. code:: text diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index 21e2f86c..9d2c3832 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -1092,7 +1092,6 @@ Index of Subroutines/Functions * :c:func:`iset_order_big` * :c:func:`isort` * :c:func:`knowles_function` -* :c:func:`ks_cf` * :c:func:`ks_scf` * :c:func:`lapack_diag` * :c:func:`lapack_diagd` @@ -1293,6 +1292,7 @@ Index of Subroutines/Functions * :c:func:`spin_det_search_key` * :c:func:`splash_pq` * :c:func:`spot_isinwf` +* :c:func:`srs_ks_cf` * :c:func:`step_function_becke` * :c:func:`svd` * :c:func:`switch_qp_run_to_master` @@ -1328,6 +1328,7 @@ Index of Subroutines/Functions * :c:func:`write_geometry` * :c:func:`write_git_log` * :c:func:`write_int` +* :c:func:`write_integrals` * :c:func:`write_integrals_erf` * :c:func:`write_intro_gamess` * :c:func:`write_mo_basis` diff --git a/docs/source/programs/cis.rst b/docs/source/programs/cis.rst index 9f378b6c..a55669bd 100644 --- a/docs/source/programs/cis.rst +++ b/docs/source/programs/cis.rst @@ -23,7 +23,7 @@ cis # Excited states calculations - The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`cis/cis` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`fci/fci` executable. + The lowest excited states are much likely to be dominated by single-excitations. Therefore, running a :ref:`.cis.` will save the `n_states` lowest states within the |CIS| space in the |EZFIO| directory, which can afterwards be used as guess wave functions for a further multi-state |FCI| calculation if :option:`determinants read_wf` is set to |true| before running the :ref:`.fci.` executable. If :option:`determinants s2_eig` is set to |true|, the |CIS| will only retain states having the expected |S^2| value (see :option:`determinants expected_s2`). Otherwise, the |CIS| will take the lowest :option:`determinants n_states`, whatever multiplicity they are. diff --git a/man/cis.1 b/man/cis.1 index 1b39338e..df5f48f9 100644 --- a/man/cis.1 +++ b/man/cis.1 @@ -44,7 +44,7 @@ To be sure to have the lowest SCF solution, perform an \&.scf. (see the hartree_ .sp # Excited states calculations .sp -The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a cis/cis will save the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for a further multi\-state FCI calculation if \fBdeterminants read_wf\fP is set to \fBtrue\fP before running the fci/fci executable. +The lowest excited states are much likely to be dominated by single\-excitations. Therefore, running a \fI\%cis\fP will save the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for a further multi\-state FCI calculation if \fBdeterminants read_wf\fP is set to \fBtrue\fP before running the \&.fci. executable. .sp If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS will only retain states having the expected \ewidehat{S^2} value (see \fBdeterminants expected_s2\fP). Otherwise, the CIS will take the lowest \fBdeterminants n_states\fP, whatever multiplicity they are. .sp From e4cb08efc950c6722d215c05e9ea5919cd15a768 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 16 Jan 2019 15:29:40 +0100 Subject: [PATCH 2/2] load user bashrc --- bin/qpsh | 1 + 1 file changed, 1 insertion(+) diff --git a/bin/qpsh b/bin/qpsh index 05c38b5d..162b9829 100755 --- a/bin/qpsh +++ b/bin/qpsh @@ -4,6 +4,7 @@ export QP_ROOT=$(dirname $0)/.. bash --init-file <(cat << EOF [[ -f /etc/bashrc ]] && source /etc/bashrc + [[ -f ${HOME}/.bashrc ]] && source ${HOME}/.bashrc source ${QP_ROOT}/quantum_package.rc qp prompt EOF