Merge branch 'hf-response-input' into 'development' (f87994ee) · Commits · eT / eT

changelog.md

+1 −0

Original line number	Diff line number	Diff line
		@@ -226,6 +226,7 @@ some roots were converged and others below the linear dependence threshold. eT-p
		- Updated README description of PCMSolver installation. eT-program/eT!1491
		- Removed u_aibj from coupled cluster wavefunctions. eT-program/eT!1502
		- Removed ``construct_right_transition_density_doubles``. eT-program/eT!1507
		- Improve input keywords for (TD) HF response/es calculation to be consistent with CC and to allow for new keywords. eT-program/eT!1534

		### Optimization
		- Optimized CCSD Jacobian for triplet, dd7. eT-program/eT!/1209

src/engines/hf/tasks/tdhf_es_task_class.F90

+1 −1

Original line number	Diff line number	Diff line
		@@ -85,7 +85,7 @@ contains
		call wf%set_n_tdhf_parameters()

		tamm_dancoff = .false.
		tamm_dancoff = input%is_keyword_present('tamm-dancoff', 'solver tdhf es')
		tamm_dancoff = input%is_keyword_present('tamm-dancoff', 'solver hf es')

		call solver_factory%create(wf, solver, tamm_dancoff)

src/engines/hf/tasks/tdhf_polarizability_task_class.F90

+8 −8

Original line number	Diff line number	Diff line
		@@ -137,7 +137,7 @@ contains

		do f = 1, this%n_frequencies

		if (.not. input%is_keyword_present('print iterations', 'solver tdhf response')) &
		if (.not. input%is_keyword_present('print iterations', 'solver hf response')) &
		call output%mute()

		do k = 1, 3
		@@ -154,7 +154,7 @@ contains

		enddo

		if (.not. input%is_keyword_present('print iterations', 'solver tdhf response')) &
		if (.not. input%is_keyword_present('print iterations', 'solver hf response')) &
		call output%unmute()

		do k = 1, 3
		@@ -181,11 +181,11 @@ contains

		class(tdhf_polarizability_task), intent(inout) :: this

		if (input%is_keyword_present('frequencies', 'solver tdhf response')) then
		if (input%is_keyword_present('frequencies', 'solver hf response')) then

		this%n_frequencies = input%get_n_elements_for_keyword('frequencies', 'solver tdhf response')
		this%n_frequencies = input%get_n_elements_for_keyword('frequencies', 'solver hf response')
		call mem%alloc(this%frequencies, this%n_frequencies)
		call input%get_array_for_keyword('frequencies', 'solver tdhf response', this%n_frequencies, this%frequencies)
		call input%get_array_for_keyword('frequencies', 'solver hf response', this%n_frequencies, this%frequencies)

		else

		@@ -196,13 +196,13 @@ contains
		endif

		this%threshold = 1.0d-3
		call input%get_keyword('residual threshold', 'solver tdhf response', this%threshold)
		call input%get_keyword('residual threshold', 'solver hf response', this%threshold)

		this%max_dim_red = 100
		call input%get_keyword('max reduced dimension', 'solver tdhf response', this%max_dim_red)
		call input%get_keyword('max reduced dimension', 'solver hf response', this%max_dim_red)

		this%max_iterations = 100
		call input%get_keyword('max iterations', 'solver tdhf response', this%max_iterations)
		call input%get_keyword('max iterations', 'solver hf response', this%max_iterations)

		end subroutine read_polarizability_settings

src/io/input/input_tool_class.F90

+19 −24

Original line number	Diff line number	Diff line
		@@ -189,6 +189,7 @@ contains
		type(section) :: grid_info
		type(section) :: harmonic_frequencies
		type(section) :: hf_mean_value
		type(section) :: hf_response
		type(section) :: integrals
		type(section) :: lanczos
		type(section) :: memory
		@@ -206,14 +207,13 @@ contains
		type(section) :: solver_cc_response
		type(section) :: solver_cholesky
		type(section) :: solver_ci
		type(section) :: solver_cphf
		type(section) :: solver_cpp
		type(section) :: solver_fft_dipole_moment
		type(section) :: solver_fft_electric_field
		type(section) :: solver_geoopt
		type(section) :: solver_scf
		type(section) :: solver_tdhf_es
		type(section) :: solver_tdhf_response
		type(section) :: solver_hf_es
		type(section) :: solver_hf_response
		type(section) :: system
		type(section) :: visualization

		@@ -305,13 +305,11 @@ contains
		'ground state', &
		'geometry optimization', &
		'harmonic frequencies', &
		'tdhf response', &
		'tdhf excited state', &
		'excited state', &
		'response', &
		'mean value', &
		'real time', &
		'shielding', &
		'restart'])


		@@ -423,6 +421,12 @@ contains
		'molecular gradient', &
		'quadrupole'])

		hf_response = section(name_ = 'hf response', &
		required = .false., &
		allowed_keywords = [character(len=30) :: &
		'shielding', &
		'polarizabilities'])


		integrals = section(name_ = 'integrals', &
		required = .false., &
		@@ -650,17 +654,6 @@ contains
		'states', &
		'storage'])


		solver_cphf = section(name_ = 'solver cphf', &
		required = .false., &
		allowed_keywords = [character(len=30) :: &
		'max iterations', &
		'max reduced dimension', &
		'residual threshold', &
		'restart', &
		'storage'])


		solver_fft_dipole_moment = section(name_ = 'solver fft dipole moment', &
		required = .false., &
		allowed_keywords = [character(len=30) :: &
		@@ -725,7 +718,7 @@ contains
		'write molden'])


		solver_tdhf_es = section(name_ = 'solver tdhf es', &
		solver_hf_es = section(name_ = 'solver hf es', &
		required = .false., &
		allowed_keywords = [character(len=30) :: &
		'energy threshold', &
		@@ -738,14 +731,16 @@ contains
		'tamm-dancoff'])


		solver_tdhf_response = section(name_ = 'solver tdhf response', &
		solver_hf_response = section(name_ = 'solver hf response', &
		required = .false., &
		allowed_keywords = [character(len=30) :: &
		'frequencies', &
		'max iterations', &
		'max reduced dimension', &
		'print iterations', &
		'residual threshold'])
		'residual threshold', &
		'restart', &
		'storage'])


		system = section(name_ = 'system', &
		@@ -795,6 +790,7 @@ contains
		grid_info, &
		harmonic_frequencies, &
		hf_mean_value, &
		hf_response, &
		integrals, &
		lanczos, &
		memory, &
		@@ -812,14 +808,13 @@ contains
		solver_cc_response, &
		solver_cholesky, &
		solver_ci, &
		solver_cphf, &
		solver_cpp, &
		solver_fft_dipole_moment, &
		solver_fft_electric_field, &
		solver_geoopt, &
		solver_scf, &
		solver_tdhf_es, &
		solver_tdhf_response, &
		solver_hf_es, &
		solver_hf_response, &
		system, &
		visualization]

src/program/reference_engine_factory_class.F90

+6 −3

Original line number	Diff line number	Diff line
		@@ -55,15 +55,18 @@ contains

		class(hf_engine), allocatable, intent(out) :: engine

		if (input%is_keyword_present('tdhf excited state', 'do')) then
		if (input%is_keyword_present('excited state', 'do') .and. &
		input%is_section_present('solver hf es')) then

		engine = tdhf_es_engine()

		elseif (input%is_keyword_present('tdhf response', 'do')) then
		elseif (input%is_keyword_present('response', 'do') .and. &
		input%is_keyword_present('polarizabilities', 'hf response')) then

		engine = tdhf_polarizability_engine()

		elseif (input%is_keyword_present('shielding', 'do')) then
		elseif (input%is_keyword_present('response', 'do') .and. &
		input%is_keyword_present('shielding', 'hf response')) then

		engine = cphf_shielding_engine()