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Added AO struct

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This commit is contained in:
Anthony Scemama 2021-04-01 01:19:33 +02:00
parent 7642d336d1
commit aa8a1fd3b1
5 changed files with 1549 additions and 10 deletions
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1531
src/qmckl_ao.org Normal file
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9
src/qmckl_context.org
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@ -25,6 +25,7 @@ MunitResult test_<<filename()>>() {
#include "qmckl_error_private_type.h" #include "qmckl_error_private_type.h"
#include "qmckl_memory_private_type.h" #include "qmckl_memory_private_type.h"
#include "qmckl_numprec_private_type.h" #include "qmckl_numprec_private_type.h"
#include "qmckl_ao_private_type.h"
#+end_src #+end_src
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)
@ -39,6 +40,7 @@ MunitResult test_<<filename()>>() {
#include "qmckl_error_type.h" #include "qmckl_error_type.h"
#include "qmckl_context_private_type.h" #include "qmckl_context_private_type.h"
#include "qmckl_context_type.h" #include "qmckl_context_type.h"
#include "qmckl_numprec_type.h"
#include "qmckl_memory_private_func.h" #include "qmckl_memory_private_func.h"
#include "qmckl_context_func.h" #include "qmckl_context_func.h"
@ -97,9 +99,9 @@ typedef struct qmckl_context_struct {
qmckl_memory_struct memory; qmckl_memory_struct memory;
/* -- Molecular system -- */ /* -- Molecular system -- */
/* To be implemented:
qmckl_ao_basis_struct ao_basis; qmckl_ao_basis_struct ao_basis;
/* To be implemented:
qmckl_nucleus_struct nucleus; qmckl_nucleus_struct nucleus;
qmckl_electron_struct electron; qmckl_electron_struct electron;
qmckl_mo_struct mo; qmckl_mo_struct mo;
@ -198,6 +200,11 @@ qmckl_context qmckl_context_create() {
const qmckl_context context = (const qmckl_context) ctx; const qmckl_context context = (const qmckl_context) ctx;
assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT ); assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
ctx->numprec.precision = QMCKL_DEFAULT_PRECISION;
ctx->numprec.range = QMCKL_DEFAULT_RANGE;
ctx->ao_basis.uninitialized = (1 << 10) - 1;
/* Allocate qmckl_memory_struct */ /* Allocate qmckl_memory_struct */
{ {
const size_t size = 128L; const size_t size = 128L;

12
src/qmckl_distance.org
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@ -92,7 +92,7 @@ MunitResult test_<<filename()>>() {
integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info) integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
use qmckl use qmckl
implicit none implicit none
integer*8 , intent(in) :: context integer(qmckl_context) , intent(in) :: context
character , intent(in) :: transa, transb character , intent(in) :: transa, transb
integer*8 , intent(in) :: m, n integer*8 , intent(in) :: m, n
integer*8 , intent(in) :: lda integer*8 , intent(in) :: lda
@ -227,15 +227,13 @@ end function qmckl_distance_sq_f
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer (qmckl_exit_code) function qmckl_distance_sq & integer (c_int32_t) function qmckl_distance_sq &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) & (context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
import
implicit none implicit none
integer (qmckl_context), intent(in) :: context integer (c_int64_t) , intent(in) :: context
character , intent(in) :: transa character , intent(in) :: transa
character , intent(in) :: transb character , intent(in) :: transb
integer (c_int64_t) , intent(in) :: m integer (c_int64_t) , intent(in) :: m
@ -247,7 +245,7 @@ end function qmckl_distance_sq_f
real (c_double ) , intent(out) :: C(ldc,n) real (c_double ) , intent(out) :: C(ldc,n)
integer (c_int64_t) , intent(in) :: ldc integer (c_int64_t) , intent(in) :: ldc
integer (qmckl_exit_code), external :: qmckl_distance_sq_f integer (c_int32_t), external :: qmckl_distance_sq_f
info = qmckl_distance_sq_f & info = qmckl_distance_sq_f &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) (context, transa, transb, m, n, A, lda, B, ldb, C, ldc)
@ -257,7 +255,7 @@ end function qmckl_distance_sq_f
#+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_f_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval fh) :comments org :exports none #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface interface
integer (qmckl_exit_code) function qmckl_distance_sq & integer (qmckl_exit_code) function qmckl_distance_sq &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc) & (context, transa, transb, m, n, A, lda, B, ldb, C, ldc) &

5
src/qmckl_numprec.org
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@ -289,7 +289,8 @@ int qmckl_get_numprec_range(const qmckl_context context) {
* Helper functions * Helper functions
~qmckl_context_get_epsilon~ returns $\epsilon = 2^{1-n}$ where ~n~ is the precision. ~qmckl_get_numprec_epsilon~ returns $\epsilon = 2^{1-n}$ where ~n~ is the precision.
We need to remove the sign bit from the precision.
#+begin_src c :comments org :tangle (eval h_func) :exports none #+begin_src c :comments org :tangle (eval h_func) :exports none
double qmckl_get_numprec_epsilon(const qmckl_context context); double qmckl_get_numprec_epsilon(const qmckl_context context);
@ -299,7 +300,7 @@ double qmckl_get_numprec_epsilon(const qmckl_context context);
#+begin_src c :tangle (eval c) #+begin_src c :tangle (eval c)
double qmckl_get_numprec_epsilon(const qmckl_context context) { double qmckl_get_numprec_epsilon(const qmckl_context context) {
const int precision = qmckl_get_numprec_precision(context); const int precision = qmckl_get_numprec_precision(context);
return 1. / (double) (1L << (precision-1)); return 1. / (double) (1L << (precision-2));
} }
#+end_src #+end_src

2
src/table_of_contents
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@ -2,4 +2,6 @@ qmckl.org
qmckl_error.org qmckl_error.org
qmckl_context.org qmckl_context.org
qmckl_memory.org qmckl_memory.org
qmckl_ao.org
qmckl_distance.org
test_qmckl.org test_qmckl.org