TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-18 08:53:47 +02:00
Code Issues Projects Releases Wiki Activity

Merge branch 'master' into jastrow_vj

Browse Source
This commit is contained in:
vijay 2021-06-24 14:46:47 +05:30 committed by GitHub
commit 88977ea349
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 196 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

125
org/qmckl_ao.org
View File

@ -1033,7 +1033,130 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
}
#+end_src
** TODO Fortran interfaces
** Fortran interfaces
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_set_ao_basis_type (context, t) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char) , intent(in) , value :: t
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_shell_num(context, num) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: num
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_prim_num(context, num) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: num
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_index(context, idx) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: idx(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_num(context,shell_num) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: shell_num(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_ang_mom(context,shell_ang_mom) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int32_t) , intent(in) :: shell_ang_mom(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_num(context,shell_prim_num) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: shell_prim_num(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_index(context,shell_prim_index) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) :: shell_prim_index(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_factor(context,shell_factor) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: shell_factor(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_exponent(context,exponent) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: exponent(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_coefficient(context,coefficient) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: coefficient(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_ao_basis_nucleus_prim_factor(context,prim_factor) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: prim_factor(*)
end function
end interface
#+end_src
** Test :noexport:

84
org/qmckl_nucleus.org
View File

@ -102,10 +102,10 @@ typedef struct qmckl_nucleus_struct {
Some values are initialized by default, and are not concerned by
this mechanism.
#+begin_src c :comments org :tangle (eval h_private_func)
#+begin_src c :comments org :tangle (eval h_private_func)
qmckl_exit_code qmckl_init_nucleus(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c)
qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
@ -124,11 +124,11 @@ qmckl_exit_code qmckl_init_nucleus(qmckl_context context) {
return QMCKL_SUCCESS;
}
#+end_src
** Access functions
#+begin_src c :comments org :tangle (eval h_func) :exports none
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);
@ -244,11 +244,11 @@ qmckl_get_nucleus_rescale_factor (const qmckl_context context,
qmckl_exit_code
qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT;
}
if (transp != 'N' && transp != 'T') {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
@ -331,6 +331,40 @@ qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char tra
qmckl_exit_code qmckl_set_nucleus_rescale_factor (qmckl_context context, const double rescale_factor_kappa);
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_set_nucleus_num(context, num) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: num
end function
end interface
interface
integer(c_int32_t) function qmckl_set_nucleus_charge(context, charge) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double) , intent(in) :: charge(*)
end function
end interface
interface
integer(c_int32_t) function qmckl_set_nucleus_coord(context, transp, coord) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character(c_char) , intent(in) , value :: transp
real (c_double) , intent(in) :: coord(*)
end function
end interface
#+end_src
#+NAME:pre2
#+begin_src c :exports none
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@ -415,7 +449,7 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
<<post2>>
}
#+end_src
The following function sets the rescale parameter for the nuclear distances.
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
@ -488,7 +522,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double*
const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
const double nucl_rescale_factor_kappa = 2.0;
const double nucl_rescale_factor_kappa = 2.0;
/* --- */
@ -561,7 +595,7 @@ for (size_t i=0 ; i<nucl_num ; ++i) {
}
assert(qmckl_nucleus_provided(context));
#+end_src
* Computation
The computed data is stored in the context so that it can be reused
@ -573,7 +607,7 @@ assert(qmckl_nucleus_provided(context));
current date is stored.
** Nucleus-nucleus distances
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
@ -601,6 +635,19 @@ qmckl_exit_code qmckl_get_nucleus_nn_distance(qmckl_context context, double* dis
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_nucleus_nn_distance(context, distance) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: distance(*)
end function
end interface
#+end_src
*** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@ -917,7 +964,7 @@ qmckl_exit_code qmckl_compute_nn_distance_rescaled (
\]
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energy);
#+end_src
@ -942,6 +989,19 @@ qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* energ
}
#+end_src
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface
integer(c_int32_t) function qmckl_get_nucleus_repulsion(context, energy) &
bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
real (c_double ) , intent(out) :: energy
end function
end interface
#+end_src
*** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none