Add OpenRSP to a quantum chemistry program¶
If you want to add OpenRSP to a quantum chemistry program, then you are free to do so provided that you do not violate OpenRSP’s LGPL v2.1 software license as described on OpenRSP’s GitHub repository.
In order to enable OpenRSP to work as intended, you must provide routines that connect to the OpenRSP application programming interface (API) to give OpenRSP access to contributions such as perturbed one and two electron integrals, exchangecorrelation contributions if calculations at the densityfunctional theory (DFT) level is desired, or solution routines for response equations.
Please note that OpenRSP is a program library that manages the calculation of response properties, and it cannot carry out actual such calculations without getting contributions like the ones mentioned here from program routines that are external to OpenRSP.
Compile OpenRP¶
Before compiling OpenRSP, you need to make sure the following programs are installed on your computer:
 Git,
 CMake (\(\ge2.8\)),
 C, C++ (if C++ APIs built) and/or Fortran 2003 (if Fortran APIs built) compilers,
 HDF 5 (\(\ge1.8\)) if it is enabled in QcMatrix library,
 BLAS and LAPACK libraries, and
 QcMatrix library.
For the time being, only CMake can be used to compile OpenRSP. In general, OpenRSP should be compiled together with the host programs. See for example the LSDalton program.
You can also compile OpenRSP alone to be familiar with how it works. But no
real calculations will be performed, all the callback functions in the OpenRSP
unit testing only return predefined data or read data from file. Let us
assume that you want to compile the library in directory build
, you could
invoke the following commands:
mkdir build
cd build
ccmake ..
make
During the step ccmake
, you need to set some parameters appropriately for
the compilation. For instance, if you enable OPENRSP_TEST_EXECUTABLE
, some
executables for the test suite will be built and can run after compilation. So
that you are able to check if OpenRSP has been successfully compiled. A
detailed list of the parameters controlling the compilation is given in the
following table:
CMake parameters  Description  Default 

OPENRSP_BUILD_WEB 
Build OpenRSP from WEB files (only useful for developers)  OFF 
OPENRSP_FORTRAN_API 
Build Fortran 2003 API  OFF 
OPENRSP_PERT_LABEL_BIT 
Number of bits for a perturbation label (used for perturbation free scheme)  10 
OPENRSP_TEST_EXECUTABLE 
Build test suite as excutables (otherwise, as functions in the library)  ON 
OPENRSP_USER_CONTEXT 
Enable user context in callback functions  OFF 
OPENRSP_ZERO_BASED 
Zerobased numbering  ON 
QCMATRIX_HEADER_DIR 
Directory of header files of QcMatrix library  None 
QCMATRIX_LIB 
Name of QcMatrix library with absolute path  None 
QCMATRIX_MODULE_DIR 
Directory of Fortran modules of QcMatrix library  None 
OpenRSP Notations and Conventions¶
The following notations and conventions will be used through the OpenRSP program and the documentation:
 Perturbation
 is described by a label, a complex frequency and its order. Any two perturbations are different if they have different labels, and/or frequencies, and/or orders.
 Perturbation label
 An integer distinguishing one perturbation from others; all different
perturbation labels involved in the calculations should be given by calling
the application programming interface (API)
OpenRSPSetPerturbations()
; OpenRSP will stop if there is any unspecified perturbation label given afterwards when calling the APIsOpenRSPGetRSPFun()
orOpenRSPGetResidue()
.  Perturbation order
 Each perturbation can acting on molecules once or many times, that is the order of the perturbation.
 Perturbation components and their ranks
Each perturbation may have different numbers of components for their different orders, the position of each component is called its rank.
For instance, there will usually be \(x,y,z\) components for the electric dipole perturbation, and their ranks are
{0,1,2}
in zerobased numbering, or{1,2,3}
in onebased numbering.The numbers of different components of perturbations and their ranks are totally decided by the host program. OpenRSP will get such information from callback functions, that is OpenRSP itself is a perturbation free library.
NOTE: the above perturbtion free scheme is however not implemented for the current release so that OpenRSP will use its own internal representations for different perturbations.
 Perturbation tuple
An ordered list of perturbation labels, and in which we further require that identical perturbation labels should be consecutive. That means the tuple \((a,b,b,c)\) is allowed, but \((a,b,c,b)\) is illegal because the identical labels \(b\) are not consecutive.
As a tuple:
 Multiple instances of the same labels are allowed so that \((a,b,b,c)\ne(a,b,c)\), and
 The perturbation labels are ordered so that \((a,b,c)\ne(a,c,b)\) (because their corresponding response functions or residues are in different shapes).
We will sometimes use an abbreviated form of perturbation tuple as, for instance \(abc\equiv(a,b,c)\).
Obviously, a perturbation tuple \(+\) its corresponding complex frequencies for each perturbation label can be viewed as a set of perturbations, in which the number of times a label (with the same frequency) appears is the order of the corresponding perturbation.
 Category of perturbation frequencies
We use different integers for distinguishing different values of frequencies within a frequency configuration. The category arrary is determined by:
 For each frequency configuration, we start at the first perturbation and let its frequency value be designated number 1, then
 For the next perturbation,
 If its frequency value corresponds to a frequency value encountered previously in this frequency, then use the same designation as for that previously encountered frequency value, or
 If its frequency value has not been encountered before, then let that frequency value be designated with the first unused number;
 Continue like this until the end of the perturbation tuple;
 Start the numbering over again at the next frequency configuration.
 Canonical order
In OpenRSP, all perturbation tuples are canonically orderd according to the argument
pert_tuple
in the APIOpenRSPGetRSPFun()
orOpenRSPGetResidue()
. For instance, when a perturbation tuple \((a,b,c)\) given aspert_tuple
in the APIOpenRSPGetRSPFun()
, OpenRSP will use such order (\(a>b>c\)) to arrange all perturbation tuples inside and sent to the callback functions.Moreover, a collection of several perturbation tuples will also follow the canonical order. For instance, a collection of all possible perturbation tuples of labels \(a,b,c,d\) are \((0,a,b,ab,c,ac,bc,abc,d,ad,bd,abd,cd,acd,bcd,abcd)\), where \(0\) means unperturbed quantities that is always the first one in the collection.
The rules for generating the above collection are:
 When taking a new perturbation into consideration, always do so in alphabetical order (and begin with the empty set);
 When taking a new perturbation into consideration, the new subsets are created by making the union of all previous subsets (including the empty set) and the new perturbation (putting the new perturbation at the end).
 Perturbation \(a\)
 The first perturbation label in the tuple sent to OpenRSP APIs
OpenRSPGetRSPFun()
orOpenRSPGetResidue()
, are the perturbation \(a\) [Thorvaldsen2008].  Perturbation addressing
 The addressing of perturbation labels in a tuple is decided by
(i) the argument
pert_tuple
sent to the APIOpenRSPGetRSPFun()
orOpenRSPGetResidue()
, and (ii) the canonical order that OpenRSP uses.  The addressing of components per perturbation (several consecutive identical labels with the same complex frequency) are decided by the host program (NOTE: as mentioned above, the perturbtion free scheme is not implemented for the current release so that OpenRSP will use its own internal subroutines to compute the address of components per perturbation).
 The addressing of a collection of perturbation tuples follows the canonical order as aforementioned.
Therefore, the shape of response functions or residues is mostly decided by the host program. Take \(\mathcal{E}^{abbc}\) as an example, its shape is \((N_{a},N_{bb},N_{c})\), where \(N_{a}\) and \(N_{c}\) are respectively the numbers of components of the first order of the perturbations \(a\) and \(c\), and \(N_{bb}\) is the number of components of the second order of the perturbation \(b\), and
 In OpenRSP, we will use notation
[a][bb][c]
for \(\mathcal{E}^{abbc}\), where the leftmost index (a
) runs slowest in memory and the rightmost index (c
) runs fastest. However, one should be aware that the results are still in a onedimensional array.  If there two different frequencies for the perturbation \(b\),
OpenRSP will return
[a][b1][b2][c]
, whereb1
andb2
stand for the components of the first order of the perturbation \(b\).  The notation for a collection of perturbation tuples (still in a
onedimensional array) is
{1,[a],[b],[a][b],[c],[a][c],[b][c],[a][b][c]}
for \((0,a,b,ab,c,ac,bc,abc)\), where as aforementioned the first one is the unperturbed quantities.
 The addressing of perturbation labels in a tuple is decided by
(i) the argument
API Reference¶
In order to use OpenRSP, C users should first include the header file of OpenRSP in their codes:
#inclde "OpenRSP.h"
while Fortran users should use the OpenRSP module:
use OpenRSP_f
In this chapter, we will describe all the functions defined in OpenRSP API for users. These functions should be invoked as:
ierr = OpenRSP...(...)
where ierr
contains the error information. Users should check if
it equals to QSUCCESS
(constant defined in
QcMatrix library). If not, there
was error happened in the invoked function, and the calculations should
stop.
Functions of OpenRSP API (C version)¶

QErrorCode
OpenRSPCreate
(open_rsp, num_atoms)¶ Creates the context of response theory calculations, should be called at first.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP* (struct*)
Parameters:  num_atoms (const QInt) – number of atoms (to be removed after perturbation free scheme implemented)
Return type: QErrorCode (error information)

QErrorCode
OpenRSPSetLinearRSPSolver
(open_rsp, user_ctx, get_linear_rsp_solution)¶ Sets the context of linear response equation solver.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  user_ctx (void*) – userdefined callback function context
 get_linear_rsp_solution (const GetLinearRSPSolution (function
pointer void (*)(...))) – userspecified callback function of linear
response equation solver, see the callback function
get_linear_rsp_solution()
Return type: QErrorCode

QErrorCode
OpenRSPSetPerturbations
(open_rsp, num_pert_lab, pert_labels, pert_max_orders, pert_num_comps, user_ctx, get_pert_concatenation)¶ Sets all perturbations involved in response theory calculations.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  num_pert_lab (const QInt) – number of all different perturbation labels involved in calculations
 pert_labels (const QcPertInt*) – all the different perturbation labels involved
 pert_max_orders (const QInt*) – allowed maximal order of a perturbation described by exactly one of the above different labels
 pert_num_comps (const QInt*) – number of components of a perturbation described by
exactly one of the above different labels, up to the allowed maximal
order, size is therefore the sum of
pert_max_orders
 user_ctx (void*) – userdefined callback function context
 get_pert_concatenation (const GetPertCat (function pointer void (*)(...))) – user specified function for getting the ranks of components of subperturbation tuples (with the same perturbation label) for given components of the corresponding concatenated perturbation tuple
Return type: QErrorCode
NOTE: get_pert_concatenation()
will not be invoked in the current
release; OpenRSP will use it after the perturbation free scheme implmented.

QErrorCode
OpenRSPSetOverlap
(open_rsp, num_pert_lab, pert_labels, pert_max_orders, user_ctx, get_overlap_mat, get_overlap_exp)¶ Sets the overlap operator.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  num_pert_lab (const QInt) – number of all different perturbation labels that can act on the overlap operator
 pert_labels (const QcPertInt*) – all the different perturbation labels involved
 pert_max_orders (const QInt*) – allowed maximal order of a perturbation described by exactly one of the above different labels
 user_ctx (void*) – userdefined callback function context
 get_overlap_mat (const GetOverlapMat (function pointer void (*)(...))) – userspecified callback function to calculate
integral matrices of overlap operator as well as its derivatives with
respect to different perturbations, see the callback function
get_overlap_mat()
 get_overlap_exp (const GetOverlapExp (function pointer void (*)(...))) – userspecified callback function to calculate
expectation values of overlap operator as well as its derivatives with
respect to different perturbations, see the callback function
get_overlap_exp()
Return type: QErrorCode

QErrorCode
OpenRSPAddOneOper
(open_rsp, num_pert_lab, pert_labels, pert_max_orders, user_ctx, get_one_oper_mat, get_one_oper_exp)¶ Adds a oneelectron operator to the Hamiltonian.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  num_pert_lab (const QInt) – number of all different perturbation labels that can act on the oneelectron operator
 pert_labels (const QcPertInt*) – all the different perturbation labels involved
 pert_max_orders (const QInt*) – allowed maximal order of a perturbation described by exactly one of the above different labels
 user_ctx (void*) – userdefined callback function context
 get_one_oper_mat (const GetOneOperMat (function pointer void (*)(...))) – userspecified callback function to calculate
integral matrices of oneelectron operator as well as its derivatives
with respect to different perturbations, see the callback function
get_one_oper_mat()
 get_one_oper_exp (const GetOneOperExp (function pointer void (*)(...))) – userspecified callback function to calculate
expectation values of oneelectron operator as well as its derivatives
with respect to different perturbations, see the callback function
get_one_oper_exp()
Return type: QErrorCode

QErrorCode
OpenRSPAddTwoOper
(open_rsp, num_pert_lab, pert_labels, pert_max_orders, user_ctx, get_two_oper_mat, get_two_oper_exp)¶ Adds a twoelectron operator to the Hamiltonian.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  num_pert_lab (const QInt) – number of all different perturbation labels that can act on the twoelectron operator
 pert_labels (const QcPertInt*) – all the different perturbation labels involved
 pert_max_orders (const QInt*) – allowed maximal order of a perturbation described by exactly one of the above different labels
 user_ctx (void*) – userdefined callback function context
 get_two_oper_mat (const GetTwoOperMat (function pointer void (*)(...))) – userspecified callback function to calculate
integral matrices of twoelectron operator as well as its derivatives
with respect to different perturbations, see the callback function
get_two_oper_mat()
 get_two_oper_exp (const GetTwoOperExp (function pointer void (*)(...))) – userspecified callback function to calculate
expectation values of twoelectron operator as well as its derivatives
with respect to different perturbations, see the callback function
get_two_oper_exp()
Return type: QErrorCode

QErrorCode
OpenRSPAddXCFun
(open_rsp, num_pert_lab, pert_labels, pert_max_orders, user_ctx, get_xc_fun_mat, get_xc_fun_exp)¶ Adds an exchangecorrelation (XC) functional to the Hamiltonian.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  num_pert_lab (const QInt) – number of all different perturbation labels that can act on the XC functional
 pert_labels (const QcPertInt*) – all the different perturbation labels involved
 pert_max_orders (const QInt*) – allowed maximal order of a perturbation described by exactly one of the above different labels
 user_ctx (void*) – userdefined callback function context
 get_xc_fun_mat (const GetXCFunMat (function pointer void (*)(...))) – userspecified callback function to calculate
integral matrices of XC functional as well as its derivatives with
respect to different perturbations, see the callback function
get_xc_fun_mat()
 get_xc_fun_exp (const GetXCFunExp (function pointer void (*)(...))) – userspecified callback function to calculate
expectation values of XC functional as well as its derivatives with
respect to different perturbations, see the callback function
get_xc_fun_exp()
Return type: QErrorCode

QErrorCode
OpenRSPAddZeroOper
(open_rsp, num_pert_lab, pert_labels, pert_max_orders, user_ctx, get_zero_oper_contrib)¶ Adds a zeroelectron operator to the Hamiltonian.
Var open_rsp: context of response theory calculations
Vartype open_rsp: OpenRSP*
Parameters:  num_pert_lab (const QInt) – number of all different perturbation labels that can act on the zeroelectron operator
 pert_labels (const QcPertInt*) – all the different perturbation labels involved
 pert_max_orders (const QInt*) – allowed maximal order of a perturbation described by exactly one of the above different labels
 user_ctx (void*) – userdefined callback function context
 get_zero_oper_contrib (const GetZeroOperContrib (function pointer void (*)(...))) – userspecified function to calculate
contributions from the zeroelectron operator, see the callback function
get_zero_oper_contrib()
Return type: QErrorCode

QErrorCode
OpenRSPAssemble
(open_rsp)¶ Assembles the context of response theory calculations and checks its validity, should be called before any function
OpenRSPGet...()
, otherwise the results might be incorrect.Var open_rsp: context of response theory calculations Vartype open_rsp: OpenRSP* Return type: QErrorCode

QErrorCode
OpenRSPWrite
(open_rsp, fp_rsp)¶ Writes the context of response theory calculations.
Parameters:  open_rsp (const OpenRSP*) – context of response theory calculations
 fp_rsp (FILE*) – file pointer
Return type: QErrorCode

QErrorCode
OpenRSPGetRSPFun
(open_rsp, ref_ham, ref_state, ref_overlap, num_props, len_tuple, pert_tuple, num_freq_configs, pert_freqs, kn_rules, r_flag, write_threshold, size_rsp_funs, rsp_funs)¶ Gets the response functions for given perturbations.
Parameters:  open_rsp (OpenRSP*) – context of response theory calculations
 ref_ham (const QcMat*) – Hamiltonian of referenced state
 ref_state (const QcMat*) – electronic state of referenced state
 ref_overlap (const QcMat*) – overlap integral matrix of referenced state
 num_props (const QInt) – number of properties to calculate
 len_tuple (const QInt*) – length of perturbation tuple for each property,
size is the number of properties (
num_props
)  pert_tuple (const QcPertInt*) – ordered list of perturbation labels (perturbation
tuple) for each property, size is
sum(len_tuple)
, the first label of each property is the perturbation \(a\)  num_freq_configs (const QInt*) – number of different frequency configurations
for each property, size is
num_props
 pert_freqs (const QReal*) – complex frequencies of each perturbation label (except
for the perturbation \(a\)) over all frequency configurations, size is
2
\(\times\)(dot_product(len_tuple,num_freq_configs)sum(num_freq_configs))
, and arranged as[num_freq_configs[i]][len_tuple[i]1][2]
(i
runs from0
tonum_props1
) and the real and imaginary parts of each frequency are consecutive in memory  kn_rules (const QInt*) – number \(k\) for the \((k,n)\) rule [1] for each
property (OpenRSP will determine the number \(n\)), size is the
number of properties (
num_props
)  r_flag (const QInt) – flag to determine the restarting setup; 0 means “do not load/use any existing restarting data and do not save any new restarting data”, and 3 means “use any existing restarting data and extend existing restarting data with all new restarting data”
 write_threshold (const QReal) – tensor elements with absolute value below
write_threshold
will not be output by OpenRSP  size_rsp_funs (const QInt) – size of the response functions, equals to the sum of
the size of each property to calculate—which is the product of the
size of added perturbations (specified by the perturbation tuple
pert_tuple
) and the number of frequency configurationsnum_freq_configs
for each property
Var rsp_funs: the response functions, size is
2
\(\times\)size_rsp_funs
and arranged as[num_props][num_freq_configs][pert_tuple][2]
, where the real and imaginary parts of the response functions are consecutive in memoryVartype rsp_funs: QReal*
Return type: QErrorCode
[1]  The description of the \((k,n)\) rule can be found, for instance, in [Ringholm2014]. 

QErrorCode
OpenRSPGetResidue
(open_rsp, ref_ham, ref_state, ref_overlap, order_residue, num_excit, excit_energy, eigen_vector, num_props, len_tuple, pert_tuple, residue_num_pert, residue_idx_pert, num_freq_configs, pert_freqs, kn_rules, r_flag, write_threshold, size_residues, residues)¶ Gets the residues for given perturbations.
Parameters:  open_rsp (OpenRSP*) – context of response theory calculations
 ref_ham (const QcMat*) – Hamiltonian of referenced state
 ref_state (const QcMat*) – electronic state of referenced state
 ref_overlap (const QcMat*) – overlap integral matrix of referenced state
 order_residue (const QInt) – order of residues, that is also the length of each excitation tuple
 num_excit (const QInt) – number of excitation tuples that will be used for residue calculations
 excit_energy (const QReal*) – excitation energies of all tuples, size is
order_residue
\(\times\)num_excit
, and arranged as[num_excit][order_residue]
; that is, there will beorder_residue
frequencies of perturbation labels (or sums of frequencies of perturbation labels) respectively equal to theorder_residue
excitation energies per tupleexcit_energy[i][:]
(i
runs from0
tonum_excit1
)  eigen_vector (QcMat*[]) – eigenvectors (obtained from the generalized
eigenvalue problem) of all excitation tuples, size is
order_residue
\(\times\)num_excit
, and also arranged in memory as[num_excit][order_residue]
so that each eigenvector has its corresponding excitation energy inexcit_energy
 num_props (const QInt) – number of properties to calculate
 len_tuple (const QInt*) – length of perturbation tuple for each property,
size is the number of properties (
num_props
)  pert_tuple (const QcPertInt*) – ordered list of perturbation labels (perturbation
tuple) for each property, size is
sum(len_tuple)
, the first label of each property is the perturbation \(a\)  residue_num_pert (const QInt*) – for each property and each excitation energy
in the tuple, the number of perturbation labels whose sum of
frequencies equals to that excitation energy, size is
order_residue
\(\times\)num_props
, and arragned as[num_props][order_residue]
; a negativeresidue_num_pert[i][j]
(i
runs from0
tonum_props1
) means that the sum of frequencies of perturbation labels equals toexcit_energy[:][j]
 residue_idx_pert (const QInt*) – for each property and each excitation energy
in the tuple, the indices of perturbation labels whose sum of
frequencies equals to that excitation energy, size is
sum(residue_num_pert)
, and arranged as[residue_num_pert]
 num_freq_configs (const QInt*) – number of different frequency configurations
for each property, size is
num_props
 pert_freqs (const QReal*) – complex frequencies of each perturbation label (except
for the perturbation \(a\)) over all frequency configurations and
excitation tuples, size is
2
\(\times\)(dot_product(len_tuple,num_freq_configs)sum(num_freq_configs))
\(\times\)num_excit
, and arranged as[num_excit][num_freq_configs[i]][len_tuple[i]1][2]
(i
runs from0
tonum_props1
) and the real and imaginary parts of each frequency are consecutive in memory; notice that the (sums of) frequencies of perturbation labels specified byresidue_idx_pert
should equal to the corresponding excitation energies for all frequency configurations and excitation tuples  kn_rules (const QInt*) – number \(k\) for the \((k,n)\) rule for each property
(OpenRSP will determine the number \(n\)), size is the number of
properties (
num_props
)  r_flag (const QInt) – flag to determine the restarting setup; 0 means “do not load/use any existing restarting data and do not save any new restarting data”, and 3 means “use any existing restarting data and extend existing restarting data with all new restarting data”
 write_threshold (const QReal) – tensor elements with absolute value below
write_threshold
will not be output by OpenRSP  size_residues (const QInt) – size of the residues, equals to the sum of the
size of each property to calculate—which is the product of the
size of added perturbations (specified by the perturbation tuple
pert_tuple
), the number of excitation tuples (num_excit
) and the number of frequency configurationsnum_freq_configs
for each property
Var residues: the residues, size is
2
\(\times\)size_residues
and arranged as[num_props][num_excit][num_freq_configs][pert_tuple][2]
, where the real and imaginary parts of the residues are consecutive in memoryVartype residues: QReal*
Return type: QErrorCode

QErrorCode
OpenRSPDestroy
(open_rsp)¶ Destroys the context of response theory calculations, should be called at the end.
Var open_rsp: context of response theory calculations Vartype open_rsp: OpenRSP* Return type: QErrorCode
Functions of OpenRSP API (Fortran version)¶
Functions of OpenRSP API (Fortran) are similar to those of the C version, except
that an extra _f
should be appended to each function. Other differences are
the (ii) argument types and (iii) callback functions (subroutines for Fortran).
The latter will be described in Chapter Callback Function Scheme. The
former relates to the convention of types in Fortran, please refer to the manual
of QcMatrix library and the following
table for the convention:
Type in OpenRSP  Fortran 

struct OpenRSP 
type(OpenRSP) 
void* user_ctx 
type(C_PTR) user_ctx 
callback functions  external subroutines 
We also want to mention that users can also pass their own defined Fortran type
as the userdefined callback function context to OpenRSP, by encapsulated into
the type(C_PTR) user_ctx
.
Callback Function Scheme¶
To use OpenRSP, users should also prepare different callback functions needed by OpenRSP. These callback functions will be invoked by OpenRSP during calculations to get integral matrices or expectation values of different one and twoelectron operators, exchangecorrelation functionals and nuclear contributions, or to solve the linear response equation. The callback functions are slightly different for C and Fortran users, which will be described separately in this chapter.
It should be noted that the arguments in the following callback functions are
over complete. For instance, from the knowledge of perturbations
(oper_num_pert
, oper_pert_labels
and oper_pert_orders
), the
dimension of integral matrices num_int
in the callback function
get_one_oper_mat()
can be computed.
Last but not least, users should be aware that:
 OpenRSP always ask for complex expectation values for different one and twoelectron operators, exchangecorrelation functionals and nuclear contributions, and these values are presented in memory that the real and imaginary parts of each value are consecutive. This affects:
 In order to reduce the use of temporary matrices and values, OpenRSP requires that calculated integral matrices and expectation values should be added to the returned argument. OpenRSP will zero the entries of these matrices and expectation values at first. This requirement affects the callback functions of one and twoelectron operators, exchangecorrelation functionals and nuclear contributions:
OpenRSP Callback Functions (C version)¶
Examples of C callback functions can be found in these files
tests/OpenRSP*Callback.c
. The detailed information of these callback
functions are given as follows.

void
get_pert_concatenation
(pert_label, first_cat_comp, num_cat_comps, num_sub_tuples, len_sub_tuples, user_ctx, rank_sub_comps)¶ User specified function for getting the ranks of components of subperturbation tuples (with the same perturbation label) for given components of the corresponding concatenated perturbation tuple, the last argument for the function
OpenRSPSetPerturbations()
.Parameters:  pert_label (const QcPertInt) – the perturbation label
 first_cat_comp (const QInt) – rank of the first component of the concatenated perturbation tuple
 num_cat_comps (const QInt) – number of components of the concatenated perturbation tuple
 num_sub_tuples (const QInt) – number of subperturbation tuples to construct the concatenated perturbation tuple
 len_sub_tuples (const QInt*) – length of each subperturbation tuple, size is
num_sub_tuples
; so that the length of the concatenated perturbation issum(len_sub_tuples)
 user_ctx (void*) – userdefined callback function context
Var rank_sub_comps: ranks of components of subperturbation tuples for the corresponding component of the concatenated perturbation tuple, i.e.
num_cat_comps
components starting from the one with rankfirst_cat_comp
, size is thereforenum_sub_tuples
\(\times\)num_cat_comps
, and arranged as[num_cat_comps][num_sub_tuples]
Vartype rank_sub_comps: QInt*
Return type: void
NOTE: get_pert_concatenation()
will not be invoked in the current
release so that users can use a “faked” function for it.

void
get_overlap_mat
(bra_num_pert, bra_pert_labels, bra_pert_orders, ket_num_pert, ket_pert_labels, ket_pert_orders, oper_num_pert, oper_pert_labels, oper_pert_orders, user_ctx, num_int, val_int)¶ Userspecified callback function to calculate integral matrices of overlap operator as well as its derivatives with respect to different perturbations, the second last argument for the function
OpenRSPSetOverlap()
.Parameters:  bra_num_pert (const QInt) – number of perturbations on the bra center
 bra_pert_labels (const QcPertInt*) – labels of perturbations on the bra center,
size is
bra_num_pert
 bra_pert_orders (const QInt*) – orders of perturbations on the bra center,
size is
bra_num_pert
 ket_num_pert (const QInt) – number of perturbations on the ket center
 ket_pert_labels (const QcPertInt*) – labels of perturbations on the ket center,
size is
ket_num_pert
 ket_pert_orders (const QInt*) – orders of perturbations on the ket center,
size is
ket_num_pert
 oper_num_pert (const QInt) – number of perturbations on the overlap operator [2]
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the overlap operator,
size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the overlap operator,
size is
oper_num_pert
[3]  user_ctx (void*) – userdefined callback function context
 num_int (const QInt) – number of the integral matrices, as the product of the sizes of perturbations on the bra, the ket and the overlap operator
Var val_int: the integral matrices to be added, size is
num_int
, and arranged as[oper_pert][bra_pert][ket_pert]
Vartype val_int: QcMat*[]
Return type: void
[2]  Here perturbations on the overlap operator represent those acting on the whole integral of the overlap operator, i.e. they can act on either the bra center or the ket center by applying the rule of derivatives of a product. 
[3]  Only overlap integrals perturbed on the bra and/or the ket, and those
perturbed on the whole integral are needed in the calculations. It means
that, OpenRSP will only ask for overlap integrals either with
perturbations on the bra and/or ket (oper_num_pert=0 ), or with
perturbations on the whole overlap integral (bra_num_pert=0 and
ket_num_pert=0 ). 

void
get_overlap_exp
(bra_num_pert, bra_pert_labels, bra_pert_orders, ket_num_pert, ket_pert_labels, ket_pert_orders, oper_num_pert, oper_pert_labels, oper_pert_orders, num_dmat, dens_mat, user_ctx, num_exp, val_exp)¶ Userspecified function for calculating expectation values of the overlap operator and its derivatives, the last argument for the function
OpenRSPSetOverlap()
.Parameters:  bra_num_pert (const QInt) – number of perturbations on the bra center
 bra_pert_labels (const QcPertInt*) – labels of perturbations on the bra center,
size is
bra_num_pert
 bra_pert_orders (const QInt*) – orders of perturbations on the bra center,
size is
bra_num_pert
 ket_num_pert (const QInt) – number of perturbations on the ket center
 ket_pert_labels (const QcPertInt*) – labels of perturbations on the ket center,
size is
ket_num_pert
 ket_pert_orders (const QInt*) – orders of perturbations on the ket center,
size is
ket_num_pert
 oper_num_pert (const QInt) – number of perturbations on the overlap operator [4]
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the overlap operator,
size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the overlap operator,
size is
oper_num_pert
 num_dmat (const QInt) – number of atomic orbital (AO) based density matrices
 dens_mat (QcMat*[]) – the AO based density matrices
 user_ctx (void*) – userdefined callback function context
 num_exp (const QInt) – number of the expectation values, as the product of sizes of
perturbations on the bra, the ket, the overlap operator and the number
of density matrices (
num_dmat
)
Var val_exp: the expectation values to be added, size is
2
\(\times\)num_exp
, and arranged as[num_dmat][oper_pert][bra_pert][ket_pert][2]
Vartype val_exp: QReal*
Return type: void
[4]  Similar to the callback function get_overlap_mat() , OpenRSP will
only ask for expectation values either with perturbations on the bra
and/or ket (oper_num_pert=0 ), or with perturbations on the whole
overlap integral (bra_num_pert=0 and ket_num_pert=0 ). 

void
get_one_oper_mat
(oper_num_pert, oper_pert_labels, oper_pert_orders, user_ctx, num_int, val_int)¶ Userspecified function for calculating integral matrices of the oneelectron operator and its derivatives, the second last argument for the function
OpenRSPAddOneOper()
.Parameters:  oper_num_pert (const QInt) – number of perturbations on the oneelectron operator
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the oneelectron
operator, size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the oneelectron
operator, size is
oper_num_pert
 user_ctx (void*) – userdefined callback function context
 num_int (const QInt) – number of the integral matrices, as the size of
perturbations that are specified by
oper_num_pert
,oper_pert_labels
andoper_pert_orders
Var val_int: the integral matrices to be added, size is
num_int
Vartype val_int: QcMat*[]
Return type: void

void
get_one_oper_exp
(oper_num_pert, oper_pert_labels, oper_pert_orders, num_dmat, dens_mat, user_ctx, num_exp, val_exp)¶ Userspecified callback function to calculate expectation values of oneelectron operator as well as its derivatives with respect to different perturbations, the last argument for the function
OpenRSPAddOneOper()
.Parameters:  oper_num_pert (const QInt) – number of perturbations on the oneelectron operator
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the oneelectron
operator, size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the oneelectron
operator, size is
oper_num_pert
 num_dmat (const QInt) – number of AO based density matrices
 dens_mat (QcMat*[]) – the AO based density matrices
 user_ctx (void*) – userdefined callback function context
 num_exp (const QInt) – number of expectation values, as the product of the size of
perturbations on the oneelectron operator (specified by
oper_num_pert
,oper_pert_labels
andoper_pert_orders
) and the number of density matrices (num_dmat
)
Var val_exp: the expectation values to be added, size is
2
\(\times\)num_exp
, and arranged as[num_dmat][oper_pert][2]
Vartype val_exp: QReal*
Return type: void

void
get_two_oper_mat
(oper_num_pert, oper_pert_labels, oper_pert_orders, num_dmat, dens_mat, user_ctx, num_int, val_int)¶ Userspecified function for calculating integral matrices of the twoelectron operator and its derivatives, the second last argument for the function
OpenRSPAddTwoOper()
.Parameters:  oper_num_pert (const QInt) – number of perturbations on the twoelectron operator
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the twoelectron
operator, size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the twoelectron
operator, size is
oper_num_pert
 num_dmat (const QInt) – number of AO based density matrices
 dens_mat (QcMat*[]) – the AO based density matrices (\(\boldsymbol{D}\))
for calculating
\(\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D})\),
where \(\texttt{perturbations}\) are specified by
oper_num_pert
,oper_pert_labels
andoper_pert_orders
.  user_ctx (void*) – userdefined callback function context
 num_int (const QInt) – number of the integral matrices, as the product of the size
of perturbations on the twoelectron operator (specified by
oper_num_pert
,oper_pert_labels
andoper_pert_orders
) and the number of AO based density matrices (num_dmat
)
Var val_int: the integral matrices to be added, size is
num_int
, and arranged as[num_dmat][oper_pert]
Vartype val_int: QcMat*[]
Return type: void

void
get_two_oper_exp
(oper_num_pert, oper_pert_labels, oper_pert_orders, dmat_len_tuple, num_LHS_dmat, LHS_dens_mat, num_RHS_dmat, RHS_dens_mat, user_ctx, num_exp, val_exp)¶ Userspecified callback function to calculate expectation values of twoelectron operator as well as its derivatives with respect to different perturbations, the last argument for the function
OpenRSPAddTwoOper()
.Parameters:  oper_num_pert (const QInt) – number of perturbations on the twoelectron operator
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the twoelectron
operator, size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the twoelectron
operator, size is
oper_num_pert
 dmat_len_tuple (const QInt) – length of different perturbation tuples of the
lefthandside (LHS) and righthandside (RHS) AO based density
matrices passed; for instance, if the LHS density matrices passed
are (\(\boldsymbol{D}\), \(\boldsymbol{D}^{a}\),
\(\boldsymbol{D}^{b}\), \(\boldsymbol{D}^{ab}\)), and the
RHS density matrices passed are (\(\boldsymbol{D}^{b}\),
\(\boldsymbol{D}^{c}\), \(\boldsymbol{D}^{bc}\),
\(\boldsymbol{D}^{d}\)), then
dmat_len_tuple
equals to 4, and that means we want to calculate \(\mathrm{Tr}[\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D})\boldsymbol{D}^{b}]\), \(\mathrm{Tr}[\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D}^{a})\boldsymbol{D}^{c}]\), \(\mathrm{Tr}[\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D}^{b})\boldsymbol{D}^{bc}]\), and \(\mathrm{Tr}[\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D}^{ab})\boldsymbol{D}^{d}]\), where \(\texttt{perturbations}\) are specified byoper_num_pert
,oper_pert_labels
andoper_pert_orders
.  num_LHS_dmat (const QInt*) – number of LHS AO based density matrices passed for
each LHS density matrix perturbation tuple, size is
dmat_len_tuple
; sticking with the above example,num_LHS_dmat
will be{1, N_a, N_b, N_ab}
whereN_a
,N_b
andN_ab
are respectively the numbers of density matrices for the density matrix perturbation tuplesa
,b
andab
 LHS_dens_mat (QcMat*[]) – the LHS AO based density matrices (\(\boldsymbol{D}_{\text{LHS}}\))
for calculating
\(\mathrm{Tr}[\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D}_{\text{LHS}})\boldsymbol{D}_{\text{RHS}}]\),
size is the sum of
num_LHS_dmat
 num_RHS_dmat (const QInt*) – number of RHS AO based density matrices passed for
each RHS density matrix perturbation tuple, size is
dmat_len_tuple
; sticking with the above example,num_RHS_dmat
will be{N_b, N_c, N_bc, N_d}
whereN_b
,N_c
N_bc
andN_d
are respectively the numbers of density matrices for the density matrix perturbation tuplesb
,c
,bc
andd
 RHS_dens_mat (QcMat*[]) – the RHS AO based density matrices (\(\boldsymbol{D}_{\text{RHS}}\))
for calculating
\(\mathrm{Tr}[\boldsymbol{G}^{\texttt{perturbations}}(\boldsymbol{D}_{\text{LHS}})\boldsymbol{D}_{\text{RHS}}]\),
size is the sum of
num_RHS_dmat
 user_ctx (void*) – userdefined callback function context
 num_exp (const QInt) – number of expectation values, as the product of the size
of perturbations on the twoelectron operator (specified by
oper_num_pert
,oper_pert_labels
andoper_pert_orders
) and the number of pairs of LHS and RHS density matrices, and the number of pairs of LHS and RHS density matrices can be computed as the dot product ofnum_LHS_dmat
andnum_RHS_dmat
Var val_exp: the expectation values to be added, size is
2
\(\times\)num_exp
, and arranged as[dmat_len_tuple][num_LHS_dmat][num_RHS_dmat][oper_pert][2]
Vartype val_exp: QReal*
Return type: void

void
get_xc_fun_mat
(xc_len_tuple, xc_pert_tuple, num_freq_configs, pert_freq_category, dmat_num_tuple, dmat_idx_tuple, num_dmat, dens_mat, user_ctx, num_int, val_int)¶ Userspecified function for calculating integral matrices of the XC functional and its derivatives, the second last argument for the function
OpenRSPAddXCFun()
.Parameters:  xc_len_tuple (const QInt) – length of the perturbation tuple on the XC functional
 xc_pert_tuple (const QcPertInt*) – perturbation tuple on the XC functional, size is
xc_len_tuple
 num_freq_configs (const QInt) – the number of different frequency configurations to
be considered for the perturbation tuple specified by
xc_pert_tuple
 pert_freq_category (const QInt*) – category of perturbation frequencies, size is
[num_freq_configs][xc_len_tuple]
. Take \(\mathcal{E}^{gfff}\) as an example, suppose we have four different frequency configurations: “0.0,0.0,0.0,0.0” (\(3N\times 10\) unique elements), “0.0,0.2,0.1,0.1” (\(3N\times 18\) unique elements), “0.0,0,3,0.1,0.2” (\(3N\times 27\) unique elements) and “0.0,0.1,0.1,0.0” (\(3N\times 27\) unique elements), thepert_freq_category
argument would then be(1,1,1,1, 1,2,3,3, 1,2,3,4, 1,2,3,1)
.  dmat_num_tuple (const QInt) – the number of different perturbation tuples of the
AO based density matrices passed; for instance, the complete density
matrix perturbation tuples (canonically ordered) for a property
\(\mathcal{E}^{abc}\) (i.e. the perturbation tuple
xc_pert_tuple
isabc
) are (\(\boldsymbol{D}\), \(\boldsymbol{D}^{a}\), \(\boldsymbol{D}^{b}\), \(\boldsymbol{D}^{ab}\), \(\boldsymbol{D}^{c}\), \(\boldsymbol{D}^{ac}\), \(\boldsymbol{D}^{bc}\)), and with the \((0,2)\) rule, the relevant density matrix perturbation tuples become (\(\boldsymbol{D}\), \(\boldsymbol{D}^{b}\), \(\boldsymbol{D}^{c}\), \(\boldsymbol{D}^{bc}\)) that gives thedmat_num_tuple
as 4  dmat_idx_tuple (const QInt*) – indices of the density matrix perturbation tuples
passed (canonically ordered), size is
dmat_num_tuple
; sticking with the above example, the density matrix perturbation tuples passed are (\(\boldsymbol{D}\), \(\boldsymbol{D}^{b}\), \(\boldsymbol{D}^{c}\), \(\boldsymbol{D}^{bc}\)) and their associated indicesdmat_idx_tuple
is{1, 3, 5, 7}
because these numbers correspond to the positions of the “\((k,n)\)surviving” perturbation tuples in the canonically ordered complete density matrix perturbation tuples  num_dmat (const QInt) – number of collected AO based density matrices for the
passed density matrix perturbation tuples (specified by
dmat_idx_tuple
) and all frequency configurations, that isnum_freq_configs
\(\times\sum_{\text{i}}N_{\text{i}}\), where \(N_{\text{i}}\) is the number of density matrices for the density matrix perturbation tupledmat_idx_tuple[i]
for a frequency configuration  dens_mat (QcMat*[]) – the collected AO based density matrices, size is
num_dmat
, and arranged as[num_freq_configs][dmat_idx_tuple]
 user_ctx (void*) – userdefined callback function context
 num_int (const QInt) – number of the integral matrices, equals to the product of
the size of perturbations on the XC functional (specified by the
perturbation tuple
xc_pert_tuple
) and the number of different frequency configurationsnum_freq_configs
Var val_int: the integral matrices to be added, size is
num_int
, and arranged as[num_freq_configs][xc_pert_tuple]
Vartype val_int: QcMat*[]
Return type: void

void
get_xc_fun_exp
(xc_len_tuple, xc_pert_tuple, num_freq_configs, pert_freq_category, dmat_num_tuple, dmat_idx_tuple, num_dmat, dens_mat, user_ctx, num_exp, val_exp)¶ Userspecified function for calculating expectation values of the XC functional and its derivatives, the last argument for the function
OpenRSPAddXCFun()
.Parameters:  xc_len_tuple (const QInt) – length of the perturbation tuple on the XC functional
 xc_pert_tuple (const QcPertInt*) – perturbation tuple on the XC functional, size is
xc_len_tuple
 num_freq_configs (const QInt) – the number of different frequency configurations to
be considered for the perturbation tuple specified by
xc_pert_tuple
 pert_freq_category (const QInt*) – category of perturbation frequencies, size is
[num_freq_configs][xc_len_tuple]
.  dmat_num_tuple (const QInt) – the number of different perturbation tuples of the AO based density matrices passed
 dmat_idx_tuple (const QInt*) – indices of the density matrix perturbation tuples
passed (canonically ordered), size is
dmat_num_tuple
 num_dmat (const QInt) – number of collected AO based density matrices for the
passed density matrix perturbation tuples (specified by
dmat_idx_tuple
) and all frequency configurations, that isnum_freq_configs
\(\times\sum_{\text{i}}N_{\text{i}}\), where \(N_{\text{i}}\) is the number of density matrices for the density matrix perturbation tupledmat_idx_tuple[i]
for a frequency configuration  dens_mat (QcMat*[]) – the collected AO based density matrices, size is
num_dmat
, and arranged as[num_freq_configs][dmat_idx_tuple]
 user_ctx (void*) – userdefined callback function context
 num_exp (const QInt) – number of the expectation values, equals to the product of
the size of perturbations on the XC functional (specified by the
perturbation tuple
xc_pert_tuple
) and the number of different frequency configurationsnum_freq_configs
Var val_exp: the expectation values to be added, size is
2
\(\times\)num_exp
, and arranged as[num_freq_configs][xc_pert_tuple][2]
Vartype val_exp: QReal*
Return type: void

void
get_zero_oper_contrib
(oper_num_pert, oper_pert_labels, oper_pert_orders, user_ctx, size_pert, val_oper)¶ Userspecified callback function to calculate contributions from the zeroelectron operator, the last argument for the function
OpenRSPAddZeroOper()
.Parameters:  oper_num_pert (const QInt) – number of perturbations on the zeroelectron operator
 oper_pert_labels (const QcPertInt*) – labels of perturbations on the zeroelectron operator,
size is
oper_num_pert
 oper_pert_orders (const QInt*) – orders of perturbations on the zeroelectron operator,
size is
oper_num_pert
 user_ctx (void*) – userdefined callback function context
 size_pert (const QInt) – size of the perturbations on the zeroelectron operator
Var val_oper: contributions from the zeroelectron operator to be added, arranged as
[size_pert][2]
Vartype val_oper: QReal*
Return type: void

void
get_linear_rsp_solution
(num_pert, num_comps, num_freq_sums, freq_sums, RHS_mat, user_ctx, rsp_param)¶ Userspecified callback function of linear response equation solver, the last argument for the function
OpenRSPSetLinearRSPSolver()
.Parameters:  num_pert (const QInt) – number of different perturbations on the right hand side of the linear response equation
 num_comps (const QInt*) – number of components of each perturbation, size is
num_pert
 num_freq_sums (const QInt*) – for each perturbation, number of complex frequency
sums on the left hand side of the linear response equation, size is
num_pert
 freq_sums (const QReal*) – the complex frequency sums on the left hand side of the
linear response equation, size is twice of the sum of
num_freq_sums
, the real and imaginary parts of each frequency sum are consecutive in memory  RHS_mat (QcMat*[]) – RHS matrices, size is the dot product of
num_comps
andnum_freq_sums
, and index ofnum_freq_sums
runs faster in memory  user_ctx (void*) – userdefined callback function context
Var rsp_param: solved response parameters, size is the dot product of
num_comps
andnum_freq_sums
, and index ofnum_freq_sums
runs faster in memoryVartype rsp_param: QcMat*[]
Return type: void
OpenRSP Callback Subroutines (Fortran version)¶
The callback subroutines of Fortran codes take almost the exact arguments as
the callback functions of C codes. One difference is the type convention
between C and Fortran, which has been discussed in Secion
Functions of OpenRSP API (Fortran version). Moreover, the pointers of basic types
(integer and real numbers) in the C codes should be converted to corresponding
array in Fortran. The array of QcMat
pointers should be converted to an
array of type(QcMat)
in Fortran. Last, the userdefined callback
function/subroutine context should be replaced by type(C_PTR)
.
We will develop Fortran unit testing in next release. For the time being, interested users can refer to LSDalton for examples of Fortran callback subroutines.
Limitations or Known Problems¶
“T matrix contributions”  i.e. contributions from the perturbed “halftimedifferentiated” overlap matrix  are not yet supported in the newest version of the code. These contributions are only nonzero for perturbations that both a) affect the basis set and b) have frequencies other than zero. The most relevant such kind of perturbation is the magnetic dipole perturbations using London atomic orbitals. Properties consisting of only other kinds of perturbations  such as geometric displacement of the nuclei or electric dipole perturbations  are unaffected by the lack of T matrix contributions.
Currently we use
QcPertInt
(defined asQInt
type ininclude/RSPPerturbation.h
, andsrc/fortran/RSPPertBasicTypes.F90
for Fortran APIs) to reprenset several perturbation labels (see OpenRSP Notations and Conventions), in which one label is described byOPENRSP_PERT_LABEL_BIT
bits (that can be modified during the stepccmake
, see Compile OpenRP).For the time being, we do not suggest that users change the type of
QcPertInt
, because other integer types are not supported by OpenRSP yet.The current implementation of residues is just tested for electric field perturbations and single residues.
Unit Testing¶
After successfully building OpenRSP (see Compile OpenRP), we recommend users perform the unit testing of OpenRSP.
If OPENRSP_TEST_EXECUTABLE
is enabled, you will have an executable
openrsp_c_test
after successfully building OpenRSP. Run this executable for
unit testing.
If OPENRSP_TEST_EXECUTABLE
is disabled, you will need to call the function

QErrorCode
OpenRSPTest
(FILE *fp_log)¶
to perform the unit testing.