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https://github.com/TREX-CoE/qmckl.git
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516 lines
15 KiB
Org Mode
516 lines
15 KiB
Org Mode
#+TITLE: Slater Determinant
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#+SETUPFILE: ../tools/theme.setup
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#+INCLUDE: ../tools/lib.org
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The slater deteminant is required for the calculation of the
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wavefunction, gradient, and derivatives. These quantities will be used
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to calculate the local Energy (\[E_L\]).
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ψ(x) = det|ϕ₁(x₁)...ϕᵢ(yᵢ)...ϕₙ(xₙ)|
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Concerning the gradient and laplacian, in fact what is actually
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calculated is the ratio of the gradient/laplacian and the determinant
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of the slater matrix:
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∇ψ(x)/ψ(x)
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and
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∇²ψ(x)/ψ(x)
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This avoids the unnecessary multiplication and division of by the
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determinant ψ(x).
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* Headers :noexport:
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#+begin_src elisp :noexport :results none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :tangle (eval h_private_type)
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#ifndef QMCKL_MO_HPT
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#define QMCKL_MO_HPT
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#include <stdbool.h>
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#+end_src
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#+begin_src c :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "assert.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include <stdio.h>
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#include <math.h>
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#include "chbrclf.h"
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#include "qmckl_ao_private_func.h"
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#include "qmckl_mo_private_func.h"
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#include "qmckl_determinant_private_func.h"
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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qmckl_exit_code rc;
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#+end_src
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#+begin_src c :tangle (eval c)
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#ifdef HAVE_STDINT_H
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#include <stdint.h>
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#elif HAVE_INTTYPES_H
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#include <inttypes.h>
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#endif
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#include <stdlib.h>
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#include <string.h>
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#include <stdbool.h>
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#include <assert.h>
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#include "qmckl.h"
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#include "qmckl_context_private_type.h"
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#include "qmckl_memory_private_type.h"
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#include "qmckl_memory_private_func.h"
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#include "qmckl_ao_private_type.h"
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#include "qmckl_ao_private_func.h"
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#include "qmckl_mo_private_type.h"
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#include "qmckl_mo_private_func.h"
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#include "qmckl_determinant_private_type.h"
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#include "qmckl_determinant_private_func.h"
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#+end_src
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* Context
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The following arrays are stored in the context:
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|-----------------+-------------------------------+------------------------------------|
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| ~type~ | ~char~ | α (~'A'~) or β (~'B'~) determinant |
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| ~walk_num~ | ~int64_t~ | Number of walkers |
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| ~det_num~ | ~int64_t~ | Number of determinants per walker |
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| ~fermi_num~ | ~int64_t~ | Number of number of fermions |
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| ~mo_index_list~ | ~mo_index[walk_num][det_num]~ | Index of MOs for each walker |
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Computed data:
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|-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
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| ~det_matrix_list~ | ~[walk_num][det_num][mo_num][fermi_num]~ | The slater matrix for each determinant of each walker. |
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|-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
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| ~det_vgl~ | ~[5][walk_num][det_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
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| ~det_vgl_date~ | ~int64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
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|-------------------+------------------------------------------+----------------------------------------------------------------------------------------|
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** Data structure
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#+begin_src c :comments org :tangle (eval h_private_type)
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typedef struct qmckl_determinant_struct {
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char type;
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int64_t walk_num;
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int64_t det_num;
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int64_t fermi_num;
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int64_t* mo_index_list;
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double * det_matrix_list;
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double * det_vgl;
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int64_t det_vgl_date;
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int32_t uninitialized;
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bool provided;
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} qmckl_determinant_struct;
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#+end_src
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The ~uninitialized~ integer contains one bit set to one for each
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initialization function which has not been called. It becomes equal
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to zero after all initialization functions have been called. The
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struct is then initialized and ~provided == true~.
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Some values are initialized by default, and are not concerned by
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this mechanism.
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** Access functions
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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char qmckl_get_determinant_type (const qmckl_context context);
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int64_t qmckl_get_determinant_walk_num (const qmckl_context context);
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int64_t qmckl_get_determinant_det_num (const qmckl_context context);
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int64_t qmckl_get_determinant_fermi_num (const qmckl_context context);
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int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context);
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#+end_src
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When all the data for the slater determinants have been provided, the following
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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_mo_basis_provided (const qmckl_context context);
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#+end_src
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#+NAME:post
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#+begin_src c :exports none
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if ( (ctx->mo_basis.uninitialized & mask) != 0) {
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return NULL;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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char qmckl_get_determinant_type (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1;
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if ( (ctx->determinant.uninitialized & mask) != 0) {
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return (char) 0;
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}
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assert (ctx->determinant.type != (char) 0);
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return ctx->determinant.type;
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}
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int64_t qmckl_get_determinant_walk_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (int64_t) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 1;
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if ( (ctx->determinant.uninitialized & mask) != 0) {
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return (int64_t) 0;
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}
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assert (ctx->determinant.walk_num > (int64_t) 0);
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return ctx->determinant.walk_num;
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}
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int64_t qmckl_get_determinant_det_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (int64_t) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 2;
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if ( (ctx->determinant.uninitialized & mask) != 0) {
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return (int64_t) 0;
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}
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assert (ctx->determinant.det_num > (int64_t) 0);
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return ctx->determinant.det_num;
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}
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int64_t qmckl_get_determinant_fermi_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (int64_t) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 3;
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if ( (ctx->determinant.uninitialized & mask) != 0) {
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return (int64_t) 0;
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}
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assert (ctx->determinant.fermi_num > (int64_t) 0);
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return ctx->determinant.fermi_num;
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}
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int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (int64_t) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 4;
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if ( (ctx->determinant.uninitialized & mask) != 0) {
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return (int64_t) 0;
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}
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assert (ctx->determinant.mo_index_list != NULL);
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return ctx->determinant.mo_index_list;
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}
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#+end_src
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** Initialization functions
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To set the basis set, all the following functions need to be
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called.
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#+begin_src c :comments org :tangle (eval h_func)
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qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char *t);
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qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num);
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qmckl_exit_code qmckl_set_determinant_det_num (const qmckl_context context, const int64_t det_num);
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qmckl_exit_code qmckl_set_determinant_fermi_num (const qmckl_context context, const int64_t fermi_num);
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qmckl_exit_code qmckl_set_determinant_mo_index_list (const qmckl_context context, const int64_t* mo_index_list);
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#+end_src
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#+NAME:pre2
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#+begin_src c :exports none
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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#+end_src
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#+NAME:post2
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#+begin_src c :exports none
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ctx->det.uninitialized &= ~mask;
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ctx->det.provided = (ctx->det.uninitialized == 0);
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if (ctx->det.provided) {
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qmckl_exit_code rc_ = qmckl_finalize_determinant(context);
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if (rc_ != QMCKL_SUCCESS) return rc_;
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}
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return QMCKL_SUCCESS;
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_set_determinant_type(qmckl_context context, const char t) {
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<<pre2>>
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if (t != 'G' && t != 'S') {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_determinant_type",
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NULL);
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}
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int32_t mask = 1;
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ctx->determinant.type = t;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_determinant_walk_num(qmckl_context context, const int64_t walk_num) {
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<<pre2>>
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if (walk_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_determinant_walk_num",
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"walk_num <= 0");
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}
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int32_t mask = 1 << 1;
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ctx->determinant.walk_num = walk_num;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_determinant_det_num(qmckl_context context, const int64_t det_num) {
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<<pre2>>
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if (det_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_determinant_det_num",
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"det_num <= 0");
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}
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int32_t mask = 1 << 2;
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ctx->determinant.det_num = det_num;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_determinant_fermi_num(qmckl_context context, const int64_t fermi_num) {
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<<pre2>>
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if (fermi_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_slater_fermierminant_det_num",
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"fermi_num <= 0");
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}
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int32_t mask = 1 << 3;
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ctx->determinant.fermi_num = fermi_num;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_determinant_mo_index_list(qmckl_context context, const int64_t* mo_index_list) {
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<<pre2>>
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int32_t mask = 1 << 4;
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if (ctx->determinant.mo_index_list != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->determinant.mo_index_list);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_set_determinant_mo_index_list",
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NULL);
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}
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->determinant.walk_num * ctx->determinant.det_num * sizeof(int64_t);
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int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
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if (new_array == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_set_determinant_mo_index_list",
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NULL);
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}
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memcpy(new_array, mo_index_list, mem_info.size);
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ctx->determinant.mo_index_list = new_array;
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<<post2>>
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}
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#+end_src
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When the basis set is completely entered, other data structures are
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computed to accelerate the calculations.
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_finalize_basis(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
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}
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#+end_src
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** Fortran Interfaces
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** Test
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* Computation
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:PROPERTIES:
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:Name: qmckl_compute_determinant_det_vgl
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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*** Get
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#+NAME: qmckl_get_determinant_det_vgl_args
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| ~qmckl_context~ | ~context~ | in | Global state |
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| ~double~ | ~det_vgl[5][walk_num][det_num]~ | out | Value, gradients and Laplacian of the MOs |
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double* const det_vgl);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_determinant_det_vgl(qmckl_context context, double * const det_vgl)
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_ao_vgl(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_mo_vgl(context);
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if (rc != QMCKL_SUCCESS) return rc;
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rc = qmckl_provide_det_vgl(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = 5 * ctx->det.det_num * ctx->det.walk_num;
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memcpy(det_vgl, ctx->det.det_vgl, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+CALL: generate_c_header(table=qmckl_get_determinant_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_determinant_det_vgl"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_get_determinant_det_vgl (
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const qmckl_context context,
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double* const det_vgl );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_get_determinant_det_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_get_determinant_det_vgl"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_get_determinant_det_vgl &
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(context, det_vgl) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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real (c_double ) , intent(out) :: det_vgl(det_num,walk_num,5)
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integer(c_int32_t), external :: qmckl_compute_get_determinant_det_vgl_f
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info = qmckl_compute_get_determinant_det_vgl_f &
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(context, det_vgl)
|
||
|
||
end function qmckl_compute_get_determinant_det_vgl
|
||
#+end_src
|
||
*** Provide
|
||
*** Compute
|
||
*** Test
|
||
|
||
* End of files :noexport:
|
||
|
||
#+begin_src c :tangle (eval h_private_type)
|
||
#endif
|
||
#+end_src
|
||
|
||
*** Test
|
||
#+begin_src c :tangle (eval c_test)
|
||
rc = qmckl_context_destroy(context);
|
||
assert (rc == QMCKL_SUCCESS);
|
||
|
||
return 0;
|
||
}
|
||
#+end_src
|
||
|
||
*** Compute file names
|
||
#+begin_src emacs-lisp
|
||
; The following is required to compute the file names
|
||
|
||
(setq pwd (file-name-directory buffer-file-name))
|
||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||
(setq f (concat pwd name "_f.f90"))
|
||
(setq fh (concat pwd name "_fh.f90"))
|
||
(setq c (concat pwd name ".c"))
|
||
(setq h (concat name ".h"))
|
||
(setq h_private (concat name "_private.h"))
|
||
(setq c_test (concat pwd "test_" name ".c"))
|
||
(setq f_test (concat pwd "test_" name "_f.f90"))
|
||
|
||
; Minted
|
||
(require 'ox-latex)
|
||
(setq org-latex-listings 'minted)
|
||
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
||
(add-to-list 'org-latex-packages-alist '("" "color"))
|
||
|
||
#+end_src
|
||
|
||
|
||
# -*- mode: org -*-
|
||
# vim: syntax=c
|