mirror of
https://github.com/TREX-CoE/qmckl.git
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934 lines
29 KiB
Org Mode
934 lines
29 KiB
Org Mode
#+TITLE: Molecular Orbitals
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#+SETUPFILE: ../tools/theme.setup
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#+INCLUDE: ../tools/lib.org
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The molecular orbitals (MOs) are defined in the basis of AOs along with a AO to MO
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coefficient matrix \[C\]. Using these coefficients (e.g. from Hartree Fock SCF method)
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the MOs are defined as follows:
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\[
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\phi_i(\mathbf{r}) = C_i * \chi_i (\mathbf{r})
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\]
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In this section we demonstrate how to use the QMCkl specific DGEMM
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function to calculate the MOs.
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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_func)
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#ifndef QMCKL_MO_HPF
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#define QMCKL_MO_HPF
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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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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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#+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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| ~mo_num~ | | Number of MOs |
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| ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |
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Computed data:
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|---------------+-------------------------+----------------------------------------------------------------------------------------|
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|---------------+-------------------------+----------------------------------------------------------------------------------------|
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| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
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| ~mo_vgl_date~ | ~uint64_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_mo_basis_struct {
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int64_t mo_num;
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double * coefficient;
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double * mo_vgl;
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int64_t mo_vgl_date;
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int32_t uninitialized;
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bool provided;
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} qmckl_mo_basis_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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#+begin_src c :comments org :tangle (eval h_private_func)
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qmckl_exit_code qmckl_init_mo_basis(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c)
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qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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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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ctx->mo_basis.uninitialized = (1 << 2) - 1;
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return QMCKL_SUCCESS;
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}
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_mo_num (const qmckl_context context,
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int64_t* mo_num);
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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
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qmckl_get_mo_basis_mo_num (const qmckl_context context,
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int64_t* mo_num)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_mo_num",
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NULL);
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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;
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if ( (ctx->mo_basis.uninitialized & mask) != 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_mo_num",
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NULL);
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}
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assert (ctx->mo_basis.mo_num > (int64_t) 0);
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,*mo_num = ctx->mo_basis.mo_num;
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_coefficient (const qmckl_context context,
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double* const coefficient,
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const int64_t size_max);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_coefficient (const qmckl_context context,
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double* const coefficient,
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const int64_t size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_coefficient",
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NULL);
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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->ao_basis.uninitialized & mask) != 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_coefficient",
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NULL);
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}
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if (coefficient == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_mo_basis_coefficient",
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"NULL pointer");
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}
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if (size_max < ctx->ao_basis.ao_num * ctx->mo_basis.mo_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_mo_basis_coefficient",
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"Array too small. Expected mo_num * ao_num");
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}
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assert (ctx->mo_basis.coefficient != NULL);
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memcpy(coefficient, ctx->mo_basis.coefficient,
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ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(int64_t));
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return QMCKL_SUCCESS;
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}
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#+end_src
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When all the data for the AOs 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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#+begin_src c :comments org :tangle (eval c) :exports none
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bool qmckl_mo_basis_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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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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return ctx->mo_basis.provided;
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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_mo_basis_mo_num (qmckl_context context, const int64_t mo_num);
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qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context, const double * coefficient);
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#+end_src
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#+NAME:pre
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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:post
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#+begin_src c :exports none
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ctx->mo_basis.uninitialized &= ~mask;
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ctx->mo_basis.provided = (ctx->mo_basis.uninitialized == 0);
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if (ctx->mo_basis.provided) {
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qmckl_exit_code rc_ = qmckl_finalize_mo_basis(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_mo_basis_mo_num(qmckl_context context, const int64_t mo_num) {
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<<pre>>
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if (mo_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_mo_basis_mo_num",
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"mo_num <= 0");
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}
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int32_t mask = 1 ;
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ctx->mo_basis.mo_num = mo_num;
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<<post>>
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}
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qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
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<<pre>>
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int32_t mask = 1 << 1;
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if (ctx->mo_basis.coefficient != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_set_mo_basis_coefficient",
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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->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double);
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double* new_array = (double*) 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_mo_basis_coefficient",
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NULL);
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}
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memcpy(new_array, coefficient, mem_info.size);
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ctx->mo_basis.coefficient = new_array;
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<<post>>
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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_mo_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_mo_basis(qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_finalize_mo_basis",
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NULL);
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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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qmckl_exit_code rc;
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rc = qmckl_provide_mo_vgl(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_finalize_mo_basis",
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NULL);
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}
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return rc;
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}
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#+end_src
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* Computation
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** Computation of MOs
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_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_mo_basis_vgl(qmckl_context context, double* const mo_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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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->electron.num * ctx->mo_basis.mo_num;
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memcpy(mo_vgl, ctx->mo_basis.mo_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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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_vgl (context, mo_vgl) &
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bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: mo_vgl(*)
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end function
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end interface
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#+end_src
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*** Provide
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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_provide_mo_vgl(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_provide_mo_vgl(qmckl_context context)
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{
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qmckl_exit_code rc;
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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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assert (ctx != NULL);
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if (!ctx->ao_basis.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_basis",
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NULL);
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}
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rc = qmckl_provide_ao_vgl(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_ao_basis",
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NULL);
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}
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if(!(ctx->electron.provided)) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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|
"qmckl_electron",
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NULL);
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}
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if (!ctx->mo_basis.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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|
"qmckl_mo_basis",
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NULL);
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}
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|
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/* Compute if necessary */
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if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) {
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|
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/* Allocate array */
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if (ctx->mo_basis.mo_vgl == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * sizeof(double);
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double* mo_vgl = (double*) qmckl_malloc(context, mem_info);
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if (mo_vgl == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
|
|
"qmckl_mo_basis_vgl",
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NULL);
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}
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ctx->mo_basis.mo_vgl = mo_vgl;
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}
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rc = qmckl_compute_mo_basis_vgl(context,
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ctx->ao_basis.ao_num,
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ctx->mo_basis.mo_num,
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ctx->electron.num,
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ctx->mo_basis.coefficient,
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ctx->ao_basis.ao_vgl,
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ctx->mo_basis.mo_vgl);
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|
if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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|
|
ctx->mo_basis.mo_vgl_date = ctx->date;
|
|
}
|
|
|
|
return QMCKL_SUCCESS;
|
|
}
|
|
#+end_src
|
|
|
|
*** Compute
|
|
:PROPERTIES:
|
|
:Name: qmckl_compute_mo_basis_vgl
|
|
:CRetType: qmckl_exit_code
|
|
:FRetType: qmckl_exit_code
|
|
:END:
|
|
|
|
#+NAME: qmckl_mo_basis_vgl_args
|
|
| ~qmckl_context~ | ~context~ | in | Global state |
|
|
| ~int64_t~ | ~ao_num~ | in | Number of AOs |
|
|
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
|
|
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
|
|
| ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix |
|
|
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
|
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
|
|
|
|
|
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
|
integer function qmckl_compute_mo_basis_vgl_f(context, &
|
|
ao_num, mo_num, elec_num, &
|
|
coef_normalized, ao_vgl, mo_vgl) &
|
|
result(info)
|
|
use qmckl
|
|
implicit none
|
|
integer(qmckl_context), intent(in) :: context
|
|
integer*8 , intent(in) :: ao_num, mo_num
|
|
integer*8 , intent(in) :: elec_num
|
|
double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
|
double precision , intent(in) :: coef_normalized(ao_num,mo_num)
|
|
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
|
logical*8 :: TransA, TransB
|
|
double precision,dimension(:,:),allocatable :: mo_vgl_big
|
|
double precision,dimension(:,:),allocatable :: ao_vgl_big
|
|
!double precision,dimension(:,:),allocatable :: coef_trans
|
|
!double precision,dimension(:),allocatable :: coef_all
|
|
double precision :: alpha, beta
|
|
integer :: info_qmckl_dgemm_value
|
|
integer*8 :: M, N, K, LDA, LDB, LDC, i,j, idx
|
|
|
|
integer*8 :: inucl, iprim, iwalk, ielec, ishell
|
|
double precision :: x, y, z, two_a, ar2, r2, v, cutoff
|
|
|
|
allocate(mo_vgl_big(mo_num,elec_num*5))
|
|
allocate(ao_vgl_big(ao_num,elec_num*5))
|
|
!allocate(coef_all(mo_num*ao_num))
|
|
!allocate(coef_trans(mo_num,ao_num))
|
|
|
|
TransA = .True.
|
|
TransB = .False.
|
|
alpha = 1.0d0
|
|
beta = 0.0d0
|
|
|
|
info = QMCKL_SUCCESS
|
|
info_qmckl_dgemm_value = QMCKL_SUCCESS
|
|
|
|
! Don't compute exponentials when the result will be almost zero.
|
|
! TODO : Use numerical precision here
|
|
cutoff = -dlog(1.d-15)
|
|
M = mo_num
|
|
N = elec_num*5
|
|
K = ao_num * 1_8
|
|
LDA = size(coef_normalized,1)
|
|
idx = 0
|
|
!do j = 1,ao_num
|
|
!do i = 1,mo_num
|
|
! idx = idx + 1
|
|
! coef_all(idx) = coef_normalized(i,j)
|
|
!end do
|
|
!end do
|
|
!idx = 0
|
|
!do j = 1,mo_num
|
|
!do i = 1,ao_num
|
|
! idx = idx + 1
|
|
! coef_trans(j,i) = coef_all(idx)
|
|
!end do
|
|
!end do
|
|
|
|
ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
|
|
LDB = size(ao_vgl_big,1)
|
|
LDC = size(mo_vgl_big,1)
|
|
|
|
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
|
coef_normalized,size(coef_normalized,1)*1_8, &
|
|
ao_vgl_big, size(ao_vgl_big,1)*1_8, &
|
|
beta, &
|
|
mo_vgl_big,LDC)
|
|
mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,5_8/))
|
|
|
|
deallocate(mo_vgl_big)
|
|
deallocate(ao_vgl_big)
|
|
|
|
end function qmckl_compute_mo_basis_vgl_f
|
|
#+end_src
|
|
|
|
#+CALL: generate_c_header(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
|
|
|
#+RESULTS:
|
|
#+begin_src c :tangle (eval h_func) :comments org
|
|
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 elec_num,
|
|
const double* coef_normalized,
|
|
const double* ao_vgl,
|
|
double* const mo_vgl );
|
|
#+end_src
|
|
|
|
|
|
#+CALL: generate_c_interface(table=qmckl_mo_basis_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_vgl"))
|
|
|
|
#+RESULTS:
|
|
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
|
integer(c_int32_t) function qmckl_compute_mo_basis_vgl &
|
|
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
|
|
bind(C) result(info)
|
|
|
|
use, intrinsic :: iso_c_binding
|
|
implicit none
|
|
|
|
integer (c_int64_t) , intent(in) , value :: context
|
|
integer (c_int64_t) , intent(in) , value :: ao_num
|
|
integer (c_int64_t) , intent(in) , value :: mo_num
|
|
integer (c_int64_t) , intent(in) , value :: elec_num
|
|
real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num)
|
|
real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
|
real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
|
|
|
integer(c_int32_t), external :: qmckl_compute_mo_basis_vgl_f
|
|
info = qmckl_compute_mo_basis_vgl_f &
|
|
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)
|
|
|
|
end function qmckl_compute_mo_basis_vgl
|
|
#+end_src
|
|
|
|
*** Test
|
|
|
|
#+begin_src python :results output :exports none
|
|
import numpy as np
|
|
|
|
def f(a,x,y):
|
|
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
|
|
|
def df(a,x,y,n):
|
|
h0 = 1.e-6
|
|
if n == 1: h = np.array([h0,0.,0.])
|
|
elif n == 2: h = np.array([0.,h0,0.])
|
|
elif n == 3: h = np.array([0.,0.,h0])
|
|
return ( f(a,x+h,y) - f(a,x-h,y) ) / (2.*h0)
|
|
|
|
def d2f(a,x,y,n):
|
|
h0 = 1.e-6
|
|
if n == 1: h = np.array([h0,0.,0.])
|
|
elif n == 2: h = np.array([0.,h0,0.])
|
|
elif n == 3: h = np.array([0.,0.,h0])
|
|
return ( f(a,x+h,y) - 2.*f(a,x,y) + f(a,x-h,y) ) / h0**2
|
|
|
|
def lf(a,x,y):
|
|
return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3)
|
|
|
|
elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] )
|
|
elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] )
|
|
nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] )
|
|
nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] )
|
|
|
|
#double prim_vgl[prim_num][5][walk_num][elec_num];
|
|
x = elec_26_w1 ; y = nucl_1
|
|
a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ),
|
|
( 1.235000E+03, -8.780000E-04 * 1.4847738511079908e+02 ),
|
|
( 2.808000E+02, -4.540000E-03 * 4.8888635917437597e+01 ),
|
|
( 7.927000E+01, -1.813300E-02 * 1.8933972232608955e+01 ),
|
|
( 2.559000E+01, -5.576000E-02 * 8.1089160941724145e+00 ),
|
|
( 8.997000E+00, -1.268950E-01 * 3.7024003863155635e+00 ),
|
|
( 3.319000E+00, -1.703520E-01 * 1.7525302846177560e+00 ),
|
|
( 9.059000E-01, 1.403820E-01 * 6.6179013183966806e-01 ),
|
|
( 3.643000E-01, 5.986840E-01 * 3.3419848027174592e-01 ),
|
|
( 1.285000E-01, 3.953890E-01 * 1.5296336817449557e-01 )]
|
|
|
|
print ( "[1][0][0][26] : %25.15e"% f(a,x,y))
|
|
print ( "[1][1][0][26] : %25.15e"% df(a,x,y,1))
|
|
print ( "[1][2][0][26] : %25.15e"% df(a,x,y,2))
|
|
print ( "[1][3][0][26] : %25.15e"% df(a,x,y,3))
|
|
print ( "[1][4][0][26] : %25.15e"% lf(a,x,y))
|
|
|
|
x = elec_15_w2 ; y = nucl_2
|
|
a = [(3.387000E+01, 6.068000E-03 *1.0006253235944540e+01),
|
|
(5.095000E+00, 4.530800E-02 *2.4169531573445120e+00),
|
|
(1.159000E+00, 2.028220E-01 *7.9610924849766440e-01),
|
|
(3.258000E-01, 5.039030E-01 *3.0734305383061117e-01),
|
|
(1.027000E-01, 3.834210E-01 *1.2929684417481876e-01)]
|
|
|
|
print ( "[0][1][15][14] : %25.15e"% f(a,x,y))
|
|
print ( "[1][1][15][14] : %25.15e"% df(a,x,y,1))
|
|
print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2))
|
|
print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3))
|
|
print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
|
|
|
|
#+end_src
|
|
|
|
#+begin_src c :tangle (eval c_test) :exports none
|
|
{
|
|
#define walk_num chbrclf_walk_num
|
|
#define elec_num chbrclf_elec_num
|
|
#define shell_num chbrclf_shell_num
|
|
#define ao_num chbrclf_ao_num
|
|
|
|
int64_t elec_up_num = chbrclf_elec_up_num;
|
|
int64_t elec_dn_num = chbrclf_elec_dn_num;
|
|
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
|
|
const int64_t nucl_num = chbrclf_nucl_num;
|
|
const double* nucl_charge = chbrclf_charge;
|
|
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
|
|
|
|
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_electron_walk_num (context, walk_num);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
assert(qmckl_electron_provided(context));
|
|
|
|
rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_num (context, nucl_num);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_charge(context, nucl_charge);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
assert(qmckl_nucleus_provided(context));
|
|
|
|
const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]);
|
|
const int64_t * nucleus_shell_num = &(chbrclf_basis_nucleus_shell_num[0]);
|
|
const int32_t * shell_ang_mom = &(chbrclf_basis_shell_ang_mom[0]);
|
|
const int64_t * shell_prim_num = &(chbrclf_basis_shell_prim_num[0]);
|
|
const int64_t * shell_prim_index = &(chbrclf_basis_shell_prim_index[0]);
|
|
const double * shell_factor = &(chbrclf_basis_shell_factor[0]);
|
|
const double * exponent = &(chbrclf_basis_exponent[0]);
|
|
const double * coefficient = &(chbrclf_basis_coefficient[0]);
|
|
const double * prim_factor = &(chbrclf_basis_prim_factor[0]);
|
|
const double * ao_factor = &(chbrclf_basis_ao_factor[0]);
|
|
|
|
const char typ = 'G';
|
|
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_type (context, typ);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_shell_num (context, chbrclf_shell_num);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_exponent (context, exponent);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_ao_basis_provided(context));
|
|
|
|
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
|
|
assert(rc == QMCKL_SUCCESS);
|
|
|
|
assert(qmckl_ao_basis_provided(context));
|
|
|
|
|
|
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
|
|
|
|
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
/* Set up MO data */
|
|
const int64_t mo_num = chbrclf_mo_num;
|
|
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
const double * mo_coefficient = &(chbrclf_mo_coef[0]);
|
|
|
|
rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
assert(qmckl_mo_basis_provided(context));
|
|
|
|
double mo_vgl[5][elec_num][chbrclf_mo_num];
|
|
rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
|
|
assert (rc == QMCKL_SUCCESS);
|
|
|
|
// Test overlap of MO
|
|
//double point_x[10];
|
|
//double point_y[10];
|
|
//double point_z[10];
|
|
//int32_t npoints=10;
|
|
//// obtain points
|
|
//double dr = 20./(npoints-1);
|
|
//double dr3 = dr*dr*dr;
|
|
//
|
|
//for (int i=0;i<npoints;++i) {
|
|
// point_x[i] = -10. + dr*i;
|
|
// point_y[i] = -10. + dr*i;
|
|
// point_z[i] = -10. + dr*i;
|
|
//}
|
|
//
|
|
//double ovlmo1 = 0.0;
|
|
//// Calculate overlap
|
|
//for (int i=0;i<npoints;++i) {
|
|
// fflush(stdout);
|
|
// for (int j=0;j<npoints;++j) {
|
|
// printf(" .. ");
|
|
// for (int k=0;k<npoints;++k) {
|
|
// printf(" . ");
|
|
// // Set point
|
|
// elec_coord[0] = point_x[i];
|
|
// elec_coord[1] = point_y[j];
|
|
// elec_coord[2] = point_z[k];
|
|
// rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
|
// assert(rc == QMCKL_SUCCESS);
|
|
//
|
|
// // Calculate value of MO (1st electron)
|
|
// double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num];
|
|
// rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
|
|
// assert (rc == QMCKL_SUCCESS);
|
|
// ovlmo1 += mo_vgl[0][0][0][0]*mo_vgl[0][0][0][0]*dr3;
|
|
// }
|
|
// }
|
|
//}
|
|
//printf("OVL MO1 = %10.15f\n",ovlmo1);
|
|
|
|
|
|
printf("\n");
|
|
printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
|
|
printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
|
|
printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
|
|
printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
|
|
printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
|
|
printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
|
|
printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
|
|
printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
|
|
printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
|
|
printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
|
|
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
|
|
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
|
|
printf("\n");
|
|
}
|
|
|
|
#+end_src
|
|
|
|
* End of files :noexport:
|
|
|
|
#+begin_src c :tangle (eval h_private_type)
|
|
#endif
|
|
#+end_src
|
|
|
|
#+begin_src c :tangle (eval h_private_func)
|
|
#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
|
|
|
|
|