TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-19 12:32:40 +01:00
Code Issues Projects Releases Wiki Activity
036fcc6fda
qmckl/python/qmckl.h
q-posev 036fcc6fda First commit
2022-05-02 13:39:22 +02:00

2094 lines
74 KiB
C
Raw Blame History

/*
* ------------------------------------------
* QMCkl - Quantum Monte Carlo kernel library
* ------------------------------------------
*
* Documentation : https://trex-coe.github.io/qmckl
* Issues : https://github.com/trex-coe/qmckl/issues
*
* BSD 3-Clause License
*
* Copyright (c) 2020, TREX Center of Excellence
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
*
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
*
* 3. Neither the name of the copyright holder nor the names of its
* contributors may be used to endorse or promote products derived from
* this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
* FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
* DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
* SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
* OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*
*
*
*
*/
#ifndef __QMCKL_H__
#define __QMCKL_H__
#ifdef __cplusplus
extern "C" {
#endif
#include <stdlib.h>
#include <stdint.h>
#include <stdbool.h>
/* /home/evgeny/qmckl/src/qmckl_context_type.h */
/* Context handling */
/* The context variable is a handle for the state of the library, */
/* and is stored in a data structure which can't be seen outside of */
/* the library. To simplify compatibility with other languages, the */
/* pointer to the internal data structure is converted into a 64-bit */
/* signed integer, defined in the ~qmckl_context~ type. */
/* A value of ~QMCKL_NULL_CONTEXT~ for the context is equivalent to a */
/* ~NULL~ pointer. */
/* #+NAME: qmckl_context */
typedef int64_t qmckl_context ;
#define QMCKL_NULL_CONTEXT (qmckl_context) 0
/* /home/evgeny/qmckl/src/qmckl_error_type.h */
/* - */
/* :PROPERTIES: */
/* :UNNUMBERED: t */
/* :END: */
/* The library should never make the calling programs abort, nor */
/* perform any input/output operations. This decision has to be taken */
/* by the developer of the code calling the library. */
/* All the functions return with an exit code, defined as */
/* #+NAME: type-exit-code */
typedef int32_t qmckl_exit_code;
/* #+RESULTS: */
/* :results: */
#define QMCKL_SUCCESS ((qmckl_exit_code) 0)
#define QMCKL_INVALID_ARG_1 ((qmckl_exit_code) 1)
#define QMCKL_INVALID_ARG_2 ((qmckl_exit_code) 2)
#define QMCKL_INVALID_ARG_3 ((qmckl_exit_code) 3)
#define QMCKL_INVALID_ARG_4 ((qmckl_exit_code) 4)
#define QMCKL_INVALID_ARG_5 ((qmckl_exit_code) 5)
#define QMCKL_INVALID_ARG_6 ((qmckl_exit_code) 6)
#define QMCKL_INVALID_ARG_7 ((qmckl_exit_code) 7)
#define QMCKL_INVALID_ARG_8 ((qmckl_exit_code) 8)
#define QMCKL_INVALID_ARG_9 ((qmckl_exit_code) 9)
#define QMCKL_INVALID_ARG_10 ((qmckl_exit_code) 10)
#define QMCKL_INVALID_ARG_11 ((qmckl_exit_code) 11)
#define QMCKL_INVALID_ARG_12 ((qmckl_exit_code) 12)
#define QMCKL_INVALID_ARG_13 ((qmckl_exit_code) 13)
#define QMCKL_INVALID_ARG_14 ((qmckl_exit_code) 14)
#define QMCKL_INVALID_ARG_15 ((qmckl_exit_code) 15)
#define QMCKL_INVALID_ARG_16 ((qmckl_exit_code) 16)
#define QMCKL_INVALID_ARG_17 ((qmckl_exit_code) 17)
#define QMCKL_INVALID_ARG_18 ((qmckl_exit_code) 18)
#define QMCKL_INVALID_ARG_19 ((qmckl_exit_code) 19)
#define QMCKL_INVALID_ARG_20 ((qmckl_exit_code) 20)
#define QMCKL_FAILURE ((qmckl_exit_code) 101)
#define QMCKL_ERRNO ((qmckl_exit_code) 102)
#define QMCKL_INVALID_CONTEXT ((qmckl_exit_code) 103)
#define QMCKL_ALLOCATION_FAILED ((qmckl_exit_code) 104)
#define QMCKL_DEALLOCATION_FAILED ((qmckl_exit_code) 105)
#define QMCKL_NOT_PROVIDED ((qmckl_exit_code) 106)
#define QMCKL_OUT_OF_BOUNDS ((qmckl_exit_code) 107)
#define QMCKL_INVALID_EXIT_CODE ((qmckl_exit_code) 108)
/* /home/evgeny/qmckl/src/qmckl_numprec_type.h */
/* #+RESULTS: */
/* :results: */
#define QMCKL_DEFAULT_PRECISION 53
#define QMCKL_DEFAULT_RANGE 11
/* /home/evgeny/qmckl/src/qmckl_context_func.h */
/* The ~qmckl_context_check~ function checks if the domain pointed by */
/* the pointer is a valid context. It returns the input ~qmckl_context~ */
/* if the context is valid, ~QMCKL_NULL_CONTEXT~ otherwise. */
qmckl_context
qmckl_context_check (const qmckl_context context) ;
/* The context keeps a /date/ that allows to check which data needs */
/* to be recomputed. The date is incremented when the context is touched. */
/* When a new element is added to the context, the functions */
/* [[Creation][=qmckl_context_create=]] [[Destroy][=qmckl_context_destroy=]] and [[Copy][=qmckl_context_copy=]] */
/* should be updated in order to make deep copies. */
/* When the electron coordinates have changed, the context is touched */
/* using the following function. */
qmckl_exit_code
qmckl_context_touch (const qmckl_context context);
/* Creation */
/* To create a new context, ~qmckl_context_create()~ should be used. */
/* - Upon success, it returns a pointer to a new context with the ~qmckl_context~ type */
/* - It returns ~QMCKL_NULL_CONTEXT~ upon failure to allocate the internal data structure */
/* - A new context always has all its members initialized with a NULL value */
/* # Header */
qmckl_context qmckl_context_create();
/* Locking */
/* For thread safety, the context may be locked/unlocked. The lock is */
/* initialized with the ~PTHREAD_MUTEX_RECURSIVE~ attribute, and the */
/* number of times the thread has locked it is saved in the */
/* ~lock_count~ attribute. */
/* # Header */
void qmckl_lock (qmckl_context context);
void qmckl_unlock(qmckl_context context);
/* TODO Copy */
/* ~qmckl_context_copy~ makes a deep copy of a context. It returns */
/* ~QMCKL_NULL_CONTEXT~ upon failure. */
/* # Header */
/*
qmckl_context qmckl_context_copy(const qmckl_context context);
*/
/* Destroy */
/* The context is destroyed with ~qmckl_context_destroy~, leaving the ancestors untouched. */
/* It frees the context, and returns the previous context. */
/* # Header */
qmckl_exit_code
qmckl_context_destroy (const qmckl_context context);
/* /home/evgeny/qmckl/src/qmckl_error_func.h */
/* Decoding errors */
/* To decode the error messages, ~qmckl_string_of_error~ converts an */
/* error code into a string. */
const char*
qmckl_string_of_error (const qmckl_exit_code error);
/* Updating errors in the context */
/* The error is updated in the context using ~qmckl_set_error~. */
/* When the error is set in the context, it is mandatory to specify */
/* from which function the error is triggered, and a message */
/* explaining the error. The exit code can't be ~QMCKL_SUCCESS~. */
/* # Header */
qmckl_exit_code
qmckl_set_error(qmckl_context context,
const qmckl_exit_code exit_code,
const char* function_name,
const char* message);
/* Get the error */
/* Upon error, the error type and message can be obtained from the */
/* context using ~qmckl_get_error~. The message and function name */
/* is returned in the variables provided. Therefore, passing a */
/* function name and message is mandatory. */
/* # Header */
qmckl_exit_code
qmckl_get_error(qmckl_context context,
qmckl_exit_code *exit_code,
char* function_name,
char* message);
/* Failing */
/* To make a function fail, the ~qmckl_failwith~ function should be */
/* called, such that information about the failure is stored in */
/* the context. The desired exit code is given as an argument, as */
/* well as the name of the function and an error message. If the */
/* message is ~NULL~, then the default message obtained by */
/* ~qmckl_string_of_error~ is used. The return code of the function is */
/* the desired return code. */
/* Upon failure, a ~QMCKL_NULL_CONTEXT~ is returned. */
qmckl_exit_code
qmckl_failwith(qmckl_context context,
const qmckl_exit_code exit_code,
const char* function,
const char* message) ;
/* /home/evgeny/qmckl/src/qmckl_blas_func.h */
/* ~qmckl_dgemm~ */
/* Matrix multiplication with a BLAS interface: */
/* \[ */
/* C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj} */
/* \] */
/* # TODO: Add description about the external library dependence. */
/* #+NAME: qmckl_dgemm_args */
/* | Variable | Type | In/Out | Description | */
/* |-----------+-----------------+--------+---------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~TransA~ | ~char~ | in | 'T' is transposed | */
/* | ~TransB~ | ~char~ | in | 'T' is transposed | */
/* | ~m~ | ~int64_t~ | in | Number of rows of the input matrix | */
/* | ~n~ | ~int64_t~ | in | Number of columns of the input matrix | */
/* | ~k~ | ~int64_t~ | in | Number of columns of the input matrix | */
/* | ~alpha~ | ~double~ | in | \alpha | */
/* | ~A~ | ~double[][lda]~ | in | Array containing the matrix $A$ | */
/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */
/* | ~B~ | ~double[][ldb]~ | in | Array containing the matrix $B$ | */
/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */
/* | ~beta~ | ~double~ | in | \beta | */
/* | ~C~ | ~double[][ldc]~ | out | Array containing the matrix $C$ | */
/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */
/* Requirements: */
/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */
/* - ~m > 0~ */
/* - ~n > 0~ */
/* - ~k > 0~ */
/* - ~lda >= m~ */
/* - ~ldb >= n~ */
/* - ~ldc >= n~ */
/* - ~A~ is allocated with at least $m \times k \times 8$ bytes */
/* - ~B~ is allocated with at least $k \times n \times 8$ bytes */
/* - ~C~ is allocated with at least $m \times n \times 8$ bytes */
/* #+CALL: generate_c_header(table=qmckl_dgemm_args,rettyp="qmckl_exit_code",fname="qmckl_dgemm") */
/* #+RESULTS: */
qmckl_exit_code qmckl_dgemm (
const qmckl_context context,
const char TransA,
const char TransB,
const int64_t m,
const int64_t n,
const int64_t k,
const double alpha,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
const double beta,
double* const C,
const int64_t ldc );
/* ~qmckl_adjugate~ */
/* Given a matrix $\mathbf{A}$, the adjugate matrix */
/* $\text{adj}(\mathbf{A})$ is the transpose of the cofactors matrix */
/* of $\mathbf{A}$. */
/* \[ */
/* \mathbf{B} = \text{adj}(\mathbf{A}) = \text{det}(\mathbf{A}) \, \mathbf{A}^{-1} */
/* \] */
/* See also: https://en.wikipedia.org/wiki/Adjugate_matrix */
/* #+NAME: qmckl_adjugate_args */
/* | Variable | Type | In/Out | Description | */
/* |-----------+-----------------+--------+------------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~n~ | ~int64_t~ | in | Number of rows and columns of the input matrix | */
/* | ~A~ | ~double[][lda]~ | in | Array containing the $n \times n$ matrix $A$ | */
/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */
/* | ~B~ | ~double[][ldb]~ | out | Adjugate of $A$ | */
/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */
/* | ~det_l~ | ~double~ | inout | determinant of $A$ | */
/* Requirements: */
/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */
/* - ~n > 0~ */
/* - ~lda >= m~ */
/* - ~A~ is allocated with at least $m \times m \times 8$ bytes */
/* - ~ldb >= m~ */
/* - ~B~ is allocated with at least $m \times m \times 8$ bytes */
/* #+CALL: generate_c_header(table=qmckl_adjugate_args,rettyp="qmckl_exit_code",fname="qmckl_adjugate") */
/* #+RESULTS: */
qmckl_exit_code qmckl_adjugate (
const qmckl_context context,
const int64_t n,
const double* A,
const int64_t lda,
double* const B,
const int64_t ldb,
double* det_l );
/* /home/evgeny/qmckl/src/qmckl_numprec_func.h */
/* Precision */
/* ~qmckl_context_set_numprec_precision~ modifies the parameter for the */
/* numerical precision in the context. */
/* # Header */
qmckl_exit_code qmckl_set_numprec_precision(const qmckl_context context, const int precision);
/* ~qmckl_get_numprec_precision~ returns the value of the numerical precision in the context. */
int32_t qmckl_get_numprec_precision(const qmckl_context context);
/* Range */
/* ~qmckl_set_numprec_range~ modifies the parameter for the numerical */
/* range in a given context. */
/* # Header */
qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int range);
/* ~qmckl_get_numprec_range~ returns the value of the numerical range in the context. */
int32_t qmckl_get_numprec_get_range(const qmckl_context context);
/* Helper functions */
/* ~qmckl_get_numprec_epsilon~ returns $\epsilon = 2^{1-n}$ where ~n~ is the precision. */
/* We need to remove the sign bit from the precision. */
double qmckl_get_numprec_epsilon(const qmckl_context context);
/* /home/evgeny/qmckl/src/qmckl_point_func.h */
/* Number of points */
qmckl_exit_code qmckl_get_point_num (const qmckl_context context, int64_t* const num);
/* Point coordinates */
qmckl_exit_code qmckl_get_point(const qmckl_context context,
const char transp,
double* const coord,
const int64_t size_max);
/* Initialization functions */
/* When the data is set in the context, if the arrays are large */
/* enough, we overwrite the data contained in them. */
/* To set the data relative to the points in the context, one of the */
/* following functions need to be called. */
qmckl_exit_code qmckl_set_point (qmckl_context context,
const char transp,
const double* coord,
const int64_t num);
/* /home/evgeny/qmckl/src/qmckl_nucleus_func.h */
qmckl_exit_code
qmckl_get_nucleus_num(const qmckl_context context,
int64_t* const num);
qmckl_exit_code
qmckl_get_nucleus_charge(const qmckl_context context,
double* const charge,
const int64_t size_max);
qmckl_exit_code
qmckl_get_nucleus_rescale_factor(const qmckl_context context,
double* const rescale_factor_kappa);
qmckl_exit_code
qmckl_get_nucleus_coord(const qmckl_context context,
const char transp,
double* const coord,
const int64_t size_max);
/* When all the data relative to nuclei have been set, the following */
/* function returns ~true~. */
bool qmckl_nucleus_provided (const qmckl_context context);
/* To set the data relative to the nuclei in the context, the */
/* following functions need to be called. */
qmckl_exit_code
qmckl_set_nucleus_num(qmckl_context context,
const int64_t num);
qmckl_exit_code
qmckl_set_nucleus_charge(qmckl_context context,
const double* charge,
const int64_t size_max);
qmckl_exit_code
qmckl_set_nucleus_coord(qmckl_context context,
const char transp,
const double* coord,
const int64_t size_max);
qmckl_exit_code
qmckl_set_nucleus_rescale_factor(qmckl_context context,
const double kappa);
/* Get */
qmckl_exit_code
qmckl_get_nucleus_nn_distance(qmckl_context context,
double* distance,
const int64_t size_max);
/* Get */
qmckl_exit_code
qmckl_get_nucleus_nn_distance_rescaled(qmckl_context context,
double* distance_rescaled,
const int64_t size_max);
/* Get */
qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* const energy);
/* /home/evgeny/qmckl/src/qmckl_electron_func.h */
bool qmckl_electron_provided (const qmckl_context context);
/* Number of electrons */
qmckl_exit_code qmckl_get_electron_num (const qmckl_context context, int64_t* const num);
qmckl_exit_code qmckl_get_electron_up_num (const qmckl_context context, int64_t* const up_num);
qmckl_exit_code qmckl_get_electron_down_num (const qmckl_context context, int64_t* const down_num);
/* Number of walkers */
/* A walker is a set of electron coordinates that are arguments of */
/* the wave function. ~walk_num~ is the number of walkers. */
qmckl_exit_code qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_num);
/* Scaling factors Kappa */
qmckl_exit_code qmckl_get_electron_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_kappa_ee);
qmckl_exit_code qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const rescale_factor_kappa_en);
/* Electron coordinates */
/* Returns the current electron coordinates. The pointer is assumed */
/* to point on a memory block of size ~size_max~ \ge ~3 * elec_num * walk_num~. */
/* The order of the indices is: */
/* | | Normal | Transposed | */
/* |---------+--------------------------+--------------------------| */
/* | C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ | */
/* | Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ | */
qmckl_exit_code
qmckl_get_electron_coord (const qmckl_context context,
const char transp,
double* const coord,
const int64_t size_max);
/* Initialization functions */
/* To set the data relative to the electrons in the context, the */
/* following functions need to be called. When the data structure is */
/* initialized, the internal ~coord_new~ and ~coord_old~ arrays are */
/* both allocated. */
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord, const int64_t size_max);
qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee);
qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en);
/* Get */
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
/* Get */
qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled);
/* Get */
qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e);
/* Get */
qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_pot);
/* #+CALL: generate_c_header(table=qmckl_ee_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_ee_potential (
const qmckl_context context,
const int64_t elec_num,
const int64_t walk_num,
const double* ee_distance,
double* const ee_pot );
/* Get */
qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance);
/* Get */
qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled);
/* Get */
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e);
/* Get */
qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_pot);
/* #+CALL: generate_c_header(table=qmckl_en_potential_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_en_potential (
const qmckl_context context,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* charge,
const double* en_distance,
double* const en_pot );
/* /home/evgeny/qmckl/src/qmckl_distance_func.h */
/* ~qmckl_distance_sq~ */
/* :PROPERTIES: */
/* :Name: qmckl_distance_sq */
/* :CRetType: qmckl_exit_code */
/* :FRetType: qmckl_exit_code */
/* :END: */
/* ~qmckl_distance_sq~ computes the matrix of the squared distances */
/* between all pairs of points in two sets, one point within each set: */
/* \[ */
/* C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2 */
/* \] */
/* #+NAME: qmckl_distance_sq_args */
/* | Variable | Type | In/Out | Description | */
/* |-----------+------------------+--------+-----------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | */
/* | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | */
/* | ~m~ | ~int64_t~ | in | Number of points in the first set | */
/* | ~n~ | ~int64_t~ | in | Number of points in the second set | */
/* | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | */
/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */
/* | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | */
/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */
/* | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ | */
/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */
/* Requirements: */
/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */
/* - ~m > 0~ */
/* - ~n > 0~ */
/* - ~lda >= 3~ if ~transa == 'N'~ */
/* - ~lda >= m~ if ~transa == 'T'~ */
/* - ~ldb >= 3~ if ~transb == 'N'~ */
/* - ~ldb >= n~ if ~transb == 'T'~ */
/* - ~ldc >= m~ */
/* - ~A~ is allocated with at least $3 \times m \times 8$ bytes */
/* - ~B~ is allocated with at least $3 \times n \times 8$ bytes */
/* - ~C~ is allocated with at least $m \times n \times 8$ bytes */
/* #+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_distance_sq (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc );
/* C header */
/* #+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_distance (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc );
/* C header */
/* #+CALL: generate_c_header(table=qmckl_distance_rescaled_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_distance_rescaled (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc,
const double rescale_factor_kappa );
/* ~qmckl_distance_rescaled_deriv_e~ */
/* :PROPERTIES: */
/* :Name: qmckl_distance_rescaled_deriv_e */
/* :CRetType: qmckl_exit_code */
/* :FRetType: qmckl_exit_code */
/* :END: */
/* ~qmckl_distance_rescaled_deriv_e~ computes the matrix of the gradient and laplacian of the */
/* rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor. */
/* The first dimension has a dimension of 4 of which the first three coordinates */
/* contains the gradient vector and the last index is the laplacian. */
/* \[ */
/* C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa */
/* \] */
/* Here the gradient is defined as follows: */
/* \[ */
/* \nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right) */
/* \] */
/* and the laplacian is defined as follows: */
/* \[ */
/* \triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2} */
/* \] */
/* Using the above three formulae, the expression for the gradient and laplacian is */
/* as follows: */
/* \[ */
/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x} = \frac{|(x_i - x_j)|}{r_{ij}} (1 - \kappa R_{ij}) */
/* \] */
/* \[ */
/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y} = \frac{|(y_i - y_j)|}{r_{ij}} (1 - \kappa R_{ij}) */
/* \] */
/* \[ */
/* \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} = \frac{|(z_i - z_j)|}{r_{ij}} (1 - \kappa R_{ij}) */
/* \] */
/* \[ */
/* \Delta(C_{ij}(r_{ee}) = \left[ \frac{2}{r_{ij}} - \kappa \right] (1-\kappa R_{ij}) */
/* \] */
/* If the input array is normal (~'N'~), the xyz coordinates are in */
/* the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. */
/* #+NAME: qmckl_distance_rescaled_deriv_e_args */
/* | Variable | Type | In/Out | Description | */
/* |------------------------+---------------------+--------+-------------------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | */
/* | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | */
/* | ~m~ | ~int64_t~ | in | Number of points in the first set | */
/* | ~n~ | ~int64_t~ | in | Number of points in the second set | */
/* | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ | */
/* | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ | */
/* | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ | */
/* | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ | */
/* | ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ | */
/* | ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ | */
/* | ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives | */
/* Requirements: */
/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */
/* - ~m > 0~ */
/* - ~n > 0~ */
/* - ~lda >= 3~ if ~transa == 'N'~ */
/* - ~lda >= m~ if ~transa == 'T'~ */
/* - ~ldb >= 3~ if ~transb == 'N'~ */
/* - ~ldb >= n~ if ~transb == 'T'~ */
/* - ~ldc >= m~ */
/* - ~A~ is allocated with at least $3 \times m \times 8$ bytes */
/* - ~B~ is allocated with at least $3 \times n \times 8$ bytes */
/* - ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes */
/* #+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_distance_rescaled_deriv_e (
const qmckl_context context,
const char transa,
const char transb,
const int64_t m,
const int64_t n,
const double* A,
const int64_t lda,
const double* B,
const int64_t ldb,
double* const C,
const int64_t ldc,
const double rescale_factor_kappa );
/* /home/evgeny/qmckl/src/qmckl_ao_func.h */
/* To set the basis set, all the following functions need to be */
/* called. */
qmckl_exit_code
qmckl_set_ao_basis_type (qmckl_context context,
const char basis_type);
qmckl_exit_code
qmckl_set_ao_basis_shell_num (qmckl_context context,
const int64_t shell_num);
qmckl_exit_code
qmckl_set_ao_basis_prim_num (qmckl_context context,
const int64_t prim_num);
qmckl_exit_code
qmckl_set_ao_basis_ao_num (qmckl_context context,
const int64_t ao_num);
qmckl_exit_code
qmckl_set_ao_basis_nucleus_index (qmckl_context context,
const int64_t* nucleus_index,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context,
const int64_t* nucleus_shell_num,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_shell_ang_mom (qmckl_context context,
const int32_t* shell_ang_mom,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_shell_prim_num (qmckl_context context,
const int64_t* shell_prim_num,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_shell_prim_index (qmckl_context context,
const int64_t* shell_prim_index,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_shell_factor (qmckl_context context,
const double* shell_factor,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_exponent (qmckl_context context,
const double* exponent,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_coefficient (qmckl_context context,
const double* coefficient,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_prim_factor (qmckl_context context,
const double* prim_factor,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_ao_factor (qmckl_context context,
const double* ao_factor,
const int64_t size_max);
qmckl_exit_code
qmckl_set_ao_basis_cartesian (qmckl_context context,
const bool cartesian);
/* C interface */
qmckl_exit_code
qmckl_get_ao_basis_type (const qmckl_context context,
char* const basis_type);
qmckl_exit_code
qmckl_get_ao_basis_shell_num (const qmckl_context context,
int64_t* const shell_num);
qmckl_exit_code
qmckl_get_ao_basis_prim_num (const qmckl_context context,
int64_t* const prim_num);
qmckl_exit_code
qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context,
int64_t* const nucleus_shell_num,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_nucleus_index (const qmckl_context context,
int64_t* const nucleus_index,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context,
int32_t* const shell_ang_mom,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_shell_prim_num (const qmckl_context context,
int64_t* const shell_prim_num,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_shell_prim_index (const qmckl_context context,
int64_t* const shell_prim_index,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_shell_factor (const qmckl_context context,
double* const shell_factor,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_exponent (const qmckl_context context,
double* const exponent,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_coefficient (const qmckl_context context,
double* const coefficient,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_prim_factor (const qmckl_context context,
double* const prim_factor,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_ao_num (const qmckl_context context,
int64_t* const ao_num);
qmckl_exit_code
qmckl_get_ao_basis_ao_factor (const qmckl_context context,
double* const ao_factor,
const int64_t size_max);
/* When all the data for the AOs have been provided, the following */
/* function returns ~true~. */
bool qmckl_ao_basis_provided (const qmckl_context context);
/* Access functions */
qmckl_exit_code
qmckl_get_ao_basis_primitive_vgl (qmckl_context context,
double* const primitive_vgl,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_shell_vgl (qmckl_context context,
double* const shell_vgl,
const int64_t size_max);
qmckl_exit_code
qmckl_get_ao_basis_ao_vgl (qmckl_context context,
double* const ao_vgl,
const int64_t size_max);
/* Uses the give array to compute the VGL. */
qmckl_exit_code
qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
double* const ao_vgl,
const int64_t size_max);
qmckl_exit_code
qmckl_ao_gaussian_vgl(const qmckl_context context,
const double *X,
const double *R,
const int64_t *n,
const int64_t *A,
const double *VGL,
const int64_t ldv);
/* Computation of primitives */
/* :PROPERTIES: */
/* :Name: qmckl_compute_ao_basis_primitive_gaussian_vgl */
/* :CRetType: qmckl_exit_code */
/* :FRetType: qmckl_exit_code */
/* :END: */
/* #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args */
/* | Variable | Type | In/Out | Description | */
/* |----------------------+----------------------------------+--------+--------------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~prim_num~ | ~int64_t~ | in | Number of primitives | */
/* | ~point_num~ | ~int64_t~ | in | Number of points considered | */
/* | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | */
/* | ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st primitive of each nucleus | */
/* | ~coord~ | ~double[3][point_num]~ | in | Coordinates | */
/* | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | */
/* | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | */
/* | ~primitive_vgl~ | ~double[point_num][5][prim_num]~ | out | Value, gradients and Laplacian of the primitives | */
/* #+CALL: generate_c_header(table=qmckl_ao_basis_primitive_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_primitive_gaussian_vgl")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl (
const qmckl_context context,
const int64_t prim_num,
const int64_t point_num,
const int64_t nucl_num,
const int64_t* nucleus_prim_index,
const double* coord,
const double* nucl_coord,
const double* expo,
double* const primitive_vgl );
/* Computation of shells */
/* :PROPERTIES: */
/* :Name: qmckl_compute_ao_basis_shell_gaussian_vgl */
/* :CRetType: qmckl_exit_code */
/* :FRetType: qmckl_exit_code */
/* :END: */
/* #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args */
/* | Variable | Type | In/Out | Description | */
/* |---------------------+-----------------------------------+--------+----------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~prim_num~ | ~int64_t~ | in | Number of primitives | */
/* | ~shell_num~ | ~int64_t~ | in | Number of shells | */
/* | ~point_num~ | ~int64_t~ | in | Number of points | */
/* | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | */
/* | ~nucleus_shell_num~ | ~int64_t[nucl_num]~ | in | Number of shells for each nucleus | */
/* | ~nucleus_index~ | ~int64_t[nucl_num]~ | in | Index of the 1st shell of each nucleus | */
/* | ~nucleus_range~ | ~double[nucl_num]~ | in | Range of the nucleus | */
/* | ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell | */
/* | ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell | */
/* | ~coord~ | ~double[3][point_num]~ | in | Coordinates | */
/* | ~nucl_coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | */
/* | ~expo~ | ~double[prim_num]~ | in | Exponents of the primitives | */
/* | ~coef_normalized~ | ~double[prim_num]~ | in | Coefficients of the primitives | */
/* | ~shell_vgl~ | ~double[point_num][5][shell_num]~ | out | Value, gradients and Laplacian of the shells | */
/* #+CALL: generate_c_header(table=qmckl_ao_basis_shell_gaussian_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_ao_basis_shell_gaussian_vgl")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl (
const qmckl_context context,
const int64_t prim_num,
const int64_t shell_num,
const int64_t point_num,
const int64_t nucl_num,
const int64_t* nucleus_shell_num,
const int64_t* nucleus_index,
const double* nucleus_range,
const int64_t* shell_prim_index,
const int64_t* shell_prim_num,
const double* coord,
const double* nucl_coord,
const double* expo,
const double* coef_normalized,
double* const shell_vgl );
/* General functions for Powers of $x-X_i$ */
/* :PROPERTIES: */
/* :Name: qmckl_ao_power */
/* :CRetType: qmckl_exit_code */
/* :FRetType: qmckl_exit_code */
/* :END: */
/* The ~qmckl_ao_power~ function computes all the powers of the ~n~ */
/* input data up to the given maximum value given in input for each of */
/* the $n$ points: */
/* \[ P_{ik} = X_i^k \] */
/* #+NAME: qmckl_ao_power_args */
/* | Variable | Type | In/Out | Description | */
/* |-----------+-----------------+--------+---------------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~n~ | int64_t | in | Number of values | */
/* | ~X~ | double[n] | in | Array containing the input values | */
/* | ~LMAX~ | int32_t[n] | in | Array containing the maximum power for each value | */
/* | ~P~ | double[n][ldp] | out | Array containing all the powers of ~X~ | */
/* | ~ldp~ | int64_t | in | Leading dimension of array ~P~ | */
/* Requirements: */
/* - ~context~ is not ~QMCKL_NULL_CONTEXT~ */
/* - ~n~ > 0 */
/* - ~X~ is allocated with at least $n \times 8$ bytes */
/* - ~LMAX~ is allocated with at least $n \times 4$ bytes */
/* - ~P~ is allocated with at least $n \times \max_i \text{LMAX}_i \times 8$ bytes */
/* - ~LDP~ >= $\max_i$ ~LMAX[i]~ */
/* #+CALL: generate_c_header(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power") */
/* #+RESULTS: */
qmckl_exit_code qmckl_ao_power (
const qmckl_context context,
const int64_t n,
const double* X,
const int32_t* LMAX,
double* const P,
const int64_t ldp );
/* General functions for Value, Gradient and Laplacian of a polynomial */
/* :PROPERTIES: */
/* :Name: qmckl_ao_polynomial_vgl */
/* :CRetType: qmckl_exit_code */
/* :FRetType: qmckl_exit_code */
/* :END: */
/* A polynomial is centered on a nucleus $\mathbf{R}_i$ */
/* \[ */
/* P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c */
/* \] */
/* The gradients with respect to electron coordinates are */
/* \begin{eqnarray*} */
/* \frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */
/* = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\ */
/* \frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */
/* = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\ */
/* \frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) & */
/* = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\ */
/* \end{eqnarray*} */
/* and the Laplacian is */
/* \begin{eqnarray*} */
/* \left( \frac{\partial }{\partial x^2} + */
/* \frac{\partial }{\partial y^2} + */
/* \frac{\partial }{\partial z^2} \right) P_l */
/* \left(\mathbf{r},\mathbf{R}_i \right) & = & */
/* a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\ */
/* && b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\ */
/* && c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}. */
/* \end{eqnarray*} */
/* ~qmckl_ao_polynomial_vgl~ computes the values, gradients and */
/* Laplacians at a given point in space, of all polynomials with an */
/* angular momentum up to ~lmax~. */
/* #+NAME: qmckl_ao_polynomial_vgl_args */
/* | Variable | Type | In/Out | Description | */
/* |-----------+-------------------+--------+------------------------------------------------------| */
/* | ~context~ | ~qmckl_context~ | in | Global state | */
/* | ~X~ | ~double[3]~ | in | Array containing the coordinates of the points | */
/* | ~R~ | ~double[3]~ | in | Array containing the x,y,z coordinates of the center | */
/* | ~lmax~ | ~int32_t~ | in | Maximum angular momentum | */
/* | ~n~ | ~int64_t~ | inout | Number of computed polynomials | */
/* | ~L~ | ~int32_t[n][ldl]~ | out | Contains a,b,c for all ~n~ results | */
/* | ~ldl~ | ~int64_t~ | in | Leading dimension of ~L~ | */
/* | ~VGL~ | ~double[n][ldv]~ | out | Value, gradients and Laplacian of the polynomials | */
/* | ~ldv~ | ~int64_t~ | in | Leading dimension of array ~VGL~ | */
/* Requirements: */
/* - ~context~ \ne ~QMCKL_NULL_CONTEXT~ */
/* - ~n~ > 0 */
/* - ~lmax~ >= 0 */
/* - ~ldl~ >= 3 */
/* - ~ldv~ >= 5 */
/* - ~X~ is allocated with at least $3 \times 8$ bytes */
/* - ~R~ is allocated with at least $3 \times 8$ bytes */
/* - ~n~ >= ~(lmax+1)(lmax+2)(lmax+3)/6~ */
/* - ~L~ is allocated with at least $3 \times n \times 4$ bytes */
/* - ~VGL~ is allocated with at least $5 \times n \times 8$ bytes */
/* - On output, ~n~ should be equal to ~(lmax+1)(lmax+2)(lmax+3)/6~ */
/* - On output, the powers are given in the following order (l=a+b+c): */
/* - Increasing values of ~l~ */
/* - Within a given value of ~l~, alphabetical order of the */
/* string made by a*"x" + b*"y" + c*"z" (in Python notation). */
/* For example, with a=0, b=2 and c=1 the string is "yyz" */
/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_ao_polynomial_vgl (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_vgl_doc") */
/* #+RESULTS: */
qmckl_exit_code qmckl_ao_polynomial_vgl_doc (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl") */
/* #+RESULTS: */
qmckl_exit_code qmckl_ao_polynomial_transp_vgl (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_doc") */
/* #+RESULTS: */
qmckl_exit_code qmckl_ao_polynomial_transp_vgl_doc (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
/* #+CALL: generate_c_header(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_ao_polynomial_transp_vgl_hpc") */
/* #+RESULTS: */
qmckl_exit_code qmckl_ao_polynomial_transp_vgl_hpc (
const qmckl_context context,
const double* X,
const double* R,
const int32_t lmax,
int64_t* n,
int32_t* const L,
const int64_t ldl,
double* const VGL,
const int64_t ldv );
/* /home/evgeny/qmckl/src/qmckl_mo_func.h */
/* Access functions */
qmckl_exit_code
qmckl_get_mo_basis_mo_num (const qmckl_context context,
int64_t* mo_num);
qmckl_exit_code
qmckl_get_mo_basis_coefficient (const qmckl_context context,
double* const coefficient,
const int64_t size_max);
/* When all the data for the AOs have been provided, the following */
/* function returns ~true~. */
bool qmckl_mo_basis_provided (const qmckl_context context);
/* Initialization functions */
/* To set the basis set, all the following functions need to be */
/* called. */
qmckl_exit_code qmckl_set_mo_basis_mo_num (qmckl_context context, const int64_t mo_num);
qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context, const double * coefficient);
/* Get */
qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_vgl);
/* #+CALL: generate_c_header(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_mo_basis_vgl (
const qmckl_context context,
const int64_t ao_num,
const int64_t mo_num,
const int64_t point_num,
const double* coef_normalized,
const double* ao_vgl,
double* const mo_vgl );
/* /home/evgeny/qmckl/src/qmckl_determinant_func.h */
/* When all the data for the slater determinants have been provided, the following */
/* function returns ~true~. */
bool qmckl_determinant_provided (const qmckl_context context);
/* Initialization functions */
/* To set the basis set, all the following functions need to be */
/* called. */
qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char t);
qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num);
qmckl_exit_code qmckl_set_determinant_det_num_alpha (const qmckl_context context, const int64_t det_num_alpha);
qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context, const int64_t det_num_beta);
qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context, const int64_t* mo_index_alpha);
qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context, const int64_t* mo_index_beta);
/* Get */
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha);
qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double* const det_vgl_beta);
/* #+CALL: generate_c_header(table=qmckl_compute_det_vgl_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_alpha")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_det_vgl_alpha (
const qmckl_context context,
const int64_t det_num_alpha,
const int64_t walk_num,
const int64_t alpha_num,
const int64_t beta_num,
const int64_t elec_num,
const int64_t* mo_index_alpha,
const int64_t mo_num,
const double* mo_vgl,
double* const det_vgl_alpha );
/* #+CALL: generate_c_header(table=qmckl_compute_det_vgl_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_vgl_beta")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_det_vgl_beta (
const qmckl_context context,
const int64_t det_num_beta,
const int64_t walk_num,
const int64_t alpha_num,
const int64_t beta_num,
const int64_t elec_num,
const int64_t* mo_index_beta,
const int64_t mo_num,
const double* mo_vgl,
double* const det_vgl_beta );
/* Get */
qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha);
qmckl_exit_code qmckl_get_det_inv_matrix_beta(qmckl_context context, double* const det_inv_matrix_beta);
qmckl_exit_code qmckl_get_det_adj_matrix_alpha(qmckl_context context, double* const det_adj_matrix_alpha);
qmckl_exit_code qmckl_get_det_adj_matrix_beta(qmckl_context context, double* const det_adj_matrix_beta);
qmckl_exit_code qmckl_get_det_alpha(qmckl_context context, double* const det_adj_matrix_alpha);
qmckl_exit_code qmckl_get_det_beta(qmckl_context context, double* const det_adj_matrix_beta);
/* #+CALL: generate_c_header(table=qmckl_det_inv_matrix_alpha_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_alpha")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_det_inv_matrix_alpha (
const qmckl_context context,
const int64_t det_num_alpha,
const int64_t walk_num,
const int64_t alpha_num,
const double* det_vgl_alpha,
double* const det_value_alpha,
double* const det_adj_matrix_alpha,
double* const det_inv_matrix_alpha );
/* #+CALL: generate_c_header(table=qmckl_det_inv_matrix_beta_args,rettyp=get_value("CRetType"),fname="qmckl_compute_det_inv_matrix_beta")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_det_inv_matrix_beta (
const qmckl_context context,
const int64_t det_num_beta,
const int64_t walk_num,
const int64_t beta_num,
const double* det_vgl_beta,
double* const det_value_beta,
double* const det_adj_matrix_beta,
double* const det_inv_matrix_beta );
/* /home/evgeny/qmckl/src/qmckl_sherman_morrison_woodbury_func.h */
/* C header */
/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_sherman_morrison(
const qmckl_context context,
const uint64_t LDS,
const uint64_t Dim,
const uint64_t N_updates,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv,
double* determinant);
/* C header */
/* #+CALL: generate_c_header(table=qmckl_woodbury_2_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_woodbury_2(
const qmckl_context context,
const uint64_t LDS,
const uint64_t Dim,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv,
double* determinant);
/* C header */
/* #+CALL: generate_c_header(table=qmckl_woodbury_3_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_woodbury_3(
const qmckl_context context,
const uint64_t LDS,
const uint64_t Dim,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv,
double* determinant);
/* C header */
/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_sherman_morrison_splitting(
const qmckl_context context,
const uint64_t LDS,
const uint64_t Dim,
const uint64_t N_updates,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv,
double* determinant);
/* C header */
/* #+CALL: generate_c_header(table=qmckl_sherman_morrison_smw32s_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_sherman_morrison_smw32s(
const qmckl_context context,
const uint64_t LDS,
const uint64_t Dim,
const uint64_t N_updates,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv,
double* determinant);
/* C header */
/* #+CALL: generate_c_header(table=qmckl_slagel_splitting_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_slagel_splitting (
const uint64_t LDS,
const uint64_t Dim,
const uint64_t N_updates,
const double* Updates,
const uint64_t* Updates_index,
const double breakdown,
double* Slater_inv,
double* later_updates,
uint64_t* later_index,
uint64_t* later,
double* determinant);
/* /home/evgeny/qmckl/src/qmckl_jastrow_func.h */
/* The ~uninitialized~ integer contains one bit set to one for each */
/* initialization function which has not been called. It becomes equal */
/* to zero after all initialization functions have been called. The */
/* struct is then initialized and ~provided == true~. */
/* Some values are initialized by default, and are not concerned by */
/* this mechanism. */
qmckl_exit_code qmckl_init_jastrow(qmckl_context context);
/* Access functions */
qmckl_exit_code qmckl_get_jastrow_aord_num (qmckl_context context, int64_t* const aord_num);
qmckl_exit_code qmckl_get_jastrow_bord_num (qmckl_context context, int64_t* const bord_num);
qmckl_exit_code qmckl_get_jastrow_cord_num (qmckl_context context, int64_t* const bord_num);
qmckl_exit_code qmckl_get_jastrow_type_nucl_num (qmckl_context context, int64_t* const type_nucl_num);
qmckl_exit_code qmckl_get_jastrow_type_nucl_vector (qmckl_context context, int64_t* const type_nucl_num, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_aord_vector (qmckl_context context, double * const aord_vector, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_bord_vector (qmckl_context context, double * const bord_vector, const int64_t size_max);
qmckl_exit_code qmckl_get_jastrow_cord_vector (qmckl_context context, double * const cord_vector, const int64_t size_max);
/* Along with these core functions, calculation of the jastrow factor */
/* requires the following additional information to be set: */
/* When all the data for the AOs have been provided, the following */
/* function returns ~true~. */
bool qmckl_jastrow_provided (const qmckl_context context);
/* Initialization functions */
/* To prepare for the Jastrow and its derivative, all the following functions need to be */
/* called. */
qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context, const int64_t type_nucl_num);
qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t nucl_num);
qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector, const int64_t size_max);
qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector, const int64_t size_max);
/* Get */
qmckl_exit_code
qmckl_get_jastrow_asymp_jasb(qmckl_context context,
double* const asymp_jasb,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_asymp_jasb_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_asymp_jasb (
const qmckl_context context,
const int64_t bord_num,
const double* bord_vector,
const double rescale_factor_kappa_ee,
double* const asymp_jasb );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_factor_ee(qmckl_context context,
double* const factor_ee,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_ee (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* bord_vector,
const double* ee_distance_rescaled,
const double* asymp_jasb,
double* const factor_ee );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_factor_ee_deriv_e(qmckl_context context,
double* const factor_ee_deriv_e,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_ee_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_ee_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t up_num,
const int64_t bord_num,
const double* bord_vector,
const double* ee_distance_rescaled,
const double* ee_distance_rescaled_deriv_e,
const double* asymp_jasb,
double* const factor_ee_deriv_e );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_factor_en(qmckl_context context,
double* const factor_en,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_en (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const int64_t aord_num,
const double* aord_vector,
const double* en_distance_rescaled,
double* const factor_en );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context,
double* const factor_en_deriv_e,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_en_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_en_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const int64_t aord_num,
const double* aord_vector,
const double* en_distance_rescaled,
const double* en_distance_rescaled_deriv_e,
double* const factor_en_deriv_e );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_een_rescaled_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_kappa_ee,
const double* ee_distance,
double* const een_rescaled_e );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_e_deriv_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_een_rescaled_e_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t cord_num,
const double rescale_factor_kappa_ee,
const double* coord_new,
const double* ee_distance,
const double* een_rescaled_e,
double* const een_rescaled_e_deriv_e );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_n(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_een_rescaled_n (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const double rescale_factor_kappa_en,
const double* en_distance,
double* const een_rescaled_n );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_een_rescaled_n_deriv_e(qmckl_context context,
double* const distance_rescaled,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_compute_factor_een_rescaled_n_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_een_rescaled_n_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const double rescale_factor_kappa_en,
const double* coord_new,
const double* coord,
const double* en_distance,
const double* een_rescaled_n,
double* const een_rescaled_n_deriv_e );
/* Get */
qmckl_exit_code qmckl_get_jastrow_dim_cord_vect(qmckl_context context, int64_t* const dim_cord_vect);
qmckl_exit_code qmckl_get_jastrow_cord_vect_full(qmckl_context context, double* const cord_vect_full);
qmckl_exit_code qmckl_get_jastrow_lkpm_combined_index(qmckl_context context, int64_t* const lkpm_combined_index);
qmckl_exit_code qmckl_get_jastrow_tmp_c(qmckl_context context, double* const tmp_c);
qmckl_exit_code qmckl_get_jastrow_dtmp_c(qmckl_context context, double* const dtmp_c);
/* #+CALL: generate_c_header(table=qmckl_factor_dim_cord_vect_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_dim_cord_vect (
const qmckl_context context,
const int64_t cord_num,
int64_t* const dim_cord_vect );
/* #+CALL: generate_c_header(table=qmckl_factor_cord_vect_full_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_cord_vect_full (
const qmckl_context context,
const int64_t nucl_num,
const int64_t dim_cord_vect,
const int64_t type_nucl_num,
const int64_t* type_nucl_vector,
const double* cord_vector,
double* const cord_vect_full );
/* #+CALL: generate_c_header(table=qmckl_factor_lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_lkpm_combined_index (
const qmckl_context context,
const int64_t cord_num,
const int64_t dim_cord_vect,
int64_t* const lpkm_combined_index );
/* #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_tmp_c (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const tmp_c );
/* #+CALL: generate_c_header(table=qmckl_factor_dtmp_c_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_dtmp_c (
const qmckl_context context,
const int64_t cord_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t walk_num,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n,
double* const dtmp_c );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_factor_een(qmckl_context context,
double* const factor_een,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_een_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_een_naive (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_cord_vect,
const double* cord_vect_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const factor_een );
/* #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_een (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_cord_vect,
const double* cord_vect_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
double* const factor_een );
/* Get */
qmckl_exit_code
qmckl_get_jastrow_factor_een_deriv_e(qmckl_context context,
double* const factor_een_deriv_e,
const int64_t size_max);
/* #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_een_deriv_e_naive (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_cord_vect,
const double* cord_vect_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
const double* een_rescaled_e_deriv_e,
const double* een_rescaled_n_deriv_e,
double* const factor_een_deriv_e );
/* #+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_factor_een_deriv_e (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const int64_t cord_num,
const int64_t dim_cord_vect,
const double* cord_vect_full,
const int64_t* lkpm_combined_index,
const double* tmp_c,
const double* dtmp_c,
const double* een_rescaled_n,
const double* een_rescaled_n_deriv_e,
double* const factor_een_deriv_e );
/* /home/evgeny/qmckl/src/qmckl_local_energy_func.h */
/* Get */
qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double* const kinetic_energy);
/* #+CALL: generate_c_header(table=qmckl_compute_kinetic_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_kinetic_energy")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_kinetic_energy (
const qmckl_context context,
const int64_t walk_num,
const int64_t det_num_alpha,
const int64_t det_num_beta,
const int64_t alpha_num,
const int64_t beta_num,
const int64_t elec_num,
const int64_t* mo_index_alpha,
const int64_t* mo_index_beta,
const int64_t mo_num,
const double* mo_vgl,
const double* det_value_alpha,
const double* det_value_beta,
const double* det_inv_matrix_alpha,
const double* det_inv_matrix_beta,
double* const e_kin );
/* Get */
qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double* const potential_energy);
/* #+CALL: generate_c_header(table=qmckl_compute_potential_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_potential_energy")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_potential_energy (
const qmckl_context context,
const int64_t walk_num,
const int64_t elec_num,
const int64_t nucl_num,
const double* ee_pot,
const double* en_pot,
const double repulsion,
double* const e_pot );
/* Get */
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy);
/* #+CALL: generate_c_header(table=qmckl_compute_local_energy_args,rettyp=get_value("CRetType"),fname="qmckl_compute_local_energy")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_local_energy (
const qmckl_context context,
const int64_t walk_num,
const double* e_kin,
const double* e_pot,
double* const e_local );
/* Get */
qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double* const drift_vector);
/* #+CALL: generate_c_header(table=qmckl_compute_drift_vector_args,rettyp=get_value("CRetType"),fname="qmckl_compute_drift_vector")) */
/* #+RESULTS: */
qmckl_exit_code qmckl_compute_drift_vector (
const qmckl_context context,
const int64_t walk_num,
const int64_t det_num_alpha,
const int64_t det_num_beta,
const int64_t alpha_num,
const int64_t beta_num,
const int64_t elec_num,
const int64_t* mo_index_alpha,
const int64_t* mo_index_beta,
const int64_t mo_num,
const double* mo_vgl,
const double* det_inv_matrix_alpha,
const double* det_inv_matrix_beta,
double* const r_drift );
/* /home/evgeny/qmckl/src/qmckl_trexio_func.h */
qmckl_exit_code
qmckl_trexio_read(const qmckl_context context,
const char* file_name,
const int64_t size_max);
#ifdef __cplusplus
}
#endif
#endif
Reference in New Issue View Git Blame Copy Permalink