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Changed variable kappa etc to rescaled_factor_kappa. #15

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vijay gopal chilkuri 2021-05-26 13:32:48 +05:30
parent 2e955f230d
commit 43197f390a
3 changed files with 100 additions and 99 deletions
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52
org/qmckl_distance.org
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@ -796,18 +796,18 @@ assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran.
#+NAME: qmckl_distance_rescaled_args #+NAME: qmckl_distance_rescaled_args
| qmckl_context | context | in | Global state | | qmckl_context | context | in | Global state |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | | char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | | char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | m | in | Number of points in the first set | | int64_t | m | in | Number of points in the first set |
| int64_t | n | in | Number of points in the second set | | int64_t | n | in | Number of points in the second set |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | lda | in | Leading dimension of array ~A~ | | int64_t | lda | in | Leading dimension of array ~A~ |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldb | in | Leading dimension of array ~B~ | | int64_t | ldb | in | Leading dimension of array ~B~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | | double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ |
| int64_t | ldc | in | Leading dimension of array ~C~ | | int64_t | ldc | in | Leading dimension of array ~C~ |
| double | kappa | in | Factor for calculating rescaled distances | | double | rescale_factor_kappa | in | Factor for calculating rescaled distances |
*** Requirements *** Requirements
@ -841,13 +841,13 @@ assert(test_qmckl_dist(context) == QMCKL_SUCCESS);
const int64_t ldb, const int64_t ldb,
double* const C, double* const C,
const int64_t ldc, const int64_t ldc,
const double kappa); const double rescale_factor_kappa);
#+end_src #+end_src
*** Source *** Source
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, & integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC, kappa) & A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -860,13 +860,13 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
real*8 , intent(in) :: B(ldb,*) real*8 , intent(in) :: B(ldb,*)
integer*8 , intent(in) :: ldc integer*8 , intent(in) :: ldc
real*8 , intent(out) :: C(ldc,*) real*8 , intent(out) :: C(ldc,*)
real*8 , intent(in) :: kappa real*8 , intent(in) :: rescale_factor_kappa
integer*8 :: i,j integer*8 :: i,j
real*8 :: x, y, z, dist, kappa_inv real*8 :: x, y, z, dist, rescale_factor_kappa_inv
integer :: transab integer :: transab
kappa_inv = 1.0d0/kappa; rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa;
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -937,7 +937,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
y = A(2,i) - B(2,j) y = A(2,i) - B(2,j)
z = A(3,i) - B(3,j) z = A(3,i) - B(3,j)
dist = dsqrt(x*x + y*y + z*z) dist = dsqrt(x*x + y*y + z*z)
C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
end do end do
end do end do
@ -949,7 +949,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
y = A(i,2) - B(2,j) y = A(i,2) - B(2,j)
z = A(i,3) - B(3,j) z = A(i,3) - B(3,j)
dist = dsqrt(x*x + y*y + z*z) dist = dsqrt(x*x + y*y + z*z)
C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
end do end do
end do end do
@ -961,7 +961,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
y = A(2,i) - B(j,2) y = A(2,i) - B(j,2)
z = A(3,i) - B(j,3) z = A(3,i) - B(j,3)
dist = dsqrt(x*x + y*y + z*z) dist = dsqrt(x*x + y*y + z*z)
C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
end do end do
end do end do
@ -973,7 +973,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
y = A(i,2) - B(j,2) y = A(i,2) - B(j,2)
z = A(i,3) - B(j,3) z = A(i,3) - B(j,3)
dist = dsqrt(x*x + y*y + z*z) dist = dsqrt(x*x + y*y + z*z)
C(i,j) = (1.0d0 - dexp(-kappa * dist)) * kappa_inv C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
end do end do
end do end do
@ -993,7 +993,7 @@ end function qmckl_distance_rescaled_f
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_distance_rescaled & integer(c_int32_t) function qmckl_distance_rescaled &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, kappa) & (context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1010,11 +1010,11 @@ end function qmckl_distance_rescaled_f
integer (c_int64_t) , intent(in) , value :: ldb integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(ldc,n) real (c_double ) , intent(out) :: C(ldc,n)
integer (c_int64_t) , intent(in) , value :: ldc integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: kappa real (c_double ) , intent(in) , value :: rescale_factor_kappa
integer(c_int32_t), external :: qmckl_distance_rescaled_f integer(c_int32_t), external :: qmckl_distance_rescaled_f
info = qmckl_distance_rescaled_f & info = qmckl_distance_rescaled_f &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, kappa) (context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa)
end function qmckl_distance_rescaled end function qmckl_distance_rescaled
#+end_src #+end_src
@ -1025,7 +1025,7 @@ end function qmckl_distance_rescaled_f
#+begin_src f90 :tangle (eval fh_func) :comments org :exports none #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
interface interface
integer(c_int32_t) function qmckl_distance_rescaled & integer(c_int32_t) function qmckl_distance_rescaled &
(context, transa, transb, m, n, A, lda, B, ldb, C, ldc, kappa) & (context, transa, transb, m, n, A, lda, B, ldb, C, ldc, rescale_factor_kappa) &
bind(C) bind(C)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
import import
@ -1042,7 +1042,7 @@ end function qmckl_distance_rescaled_f
integer (c_int64_t) , intent(in) , value :: ldb integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(ldc,n) real (c_double ) , intent(out) :: C(ldc,n)
integer (c_int64_t) , intent(in) , value :: ldc integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: kappa real (c_double ) , intent(in) , value :: rescale_factor_kappa
end function qmckl_distance_rescaled end function qmckl_distance_rescaled
end interface end interface

105
org/qmckl_electron.org
View File

@ -68,8 +68,8 @@ int main() {
| ~up_num~ | int64_t | Number of up-spin electrons | | ~up_num~ | int64_t | Number of up-spin electrons |
| ~down_num~ | int64_t | Number of down-spin electrons | | ~down_num~ | int64_t | Number of down-spin electrons |
| ~walk_num~ | int64_t | Number of walkers | | ~walk_num~ | int64_t | Number of walkers |
| ~kappa_ee~ | double | The distance scaling factor | | ~rescale_factor_kappa_ee~ | double | The distance scaling factor |
| ~kappa_en~ | double | The distance scaling factor | | ~rescale_factor_kappa_en~ | double | The distance scaling factor |
| ~provided~ | bool | If true, ~electron~ is valid | | ~provided~ | bool | If true, ~electron~ is valid |
| ~coord_new~ | double[walk_num][3][num] | New set of electron coordinates | | ~coord_new~ | double[walk_num][3][num] | New set of electron coordinates |
| ~coord_old~ | double[walk_num][3][num] | Old set of electron coordinates | | ~coord_old~ | double[walk_num][3][num] | Old set of electron coordinates |
@ -91,8 +91,8 @@ typedef struct qmckl_electron_struct {
int64_t up_num; int64_t up_num;
int64_t down_num; int64_t down_num;
int64_t walk_num; int64_t walk_num;
double kappa_ee; double rescale_factor_kappa_ee;
double kappa_en; double rescale_factor_kappa_en;
int64_t coord_new_date; int64_t coord_new_date;
int64_t ee_distance_date; int64_t ee_distance_date;
int64_t en_distance_date; int64_t en_distance_date;
@ -287,23 +287,23 @@ qmckl_get_electron_walk_num (const qmckl_context context, int64_t* const walk_nu
*** Scaling factors Kappa *** Scaling factors Kappa
#+begin_src c :comments org :tangle (eval h_func) :exports none #+begin_src c :comments org :tangle (eval h_func) :exports none
qmckl_exit_code qmckl_get_kappa_ee (const qmckl_context context, double* const kappa_ee); qmckl_exit_code qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_kappa_ee);
qmckl_exit_code qmckl_get_kappa_en (const qmckl_context context, double* const kappa_en); qmckl_exit_code qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_kappa_en);
#+end_src #+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_exit_code
qmckl_get_kappa_ee (const qmckl_context context, double* const kappa_ee) { qmckl_get_kappa_ee (const qmckl_context context, double* const rescale_factor_kappa_ee) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
} }
if (kappa_ee == NULL) { if (rescale_factor_kappa_ee == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_INVALID_ARG_2, QMCKL_INVALID_ARG_2,
"qmckl_get_kappa_ee", "qmckl_get_kappa_ee",
"kappa_ee is a null pointer"); "rescale_factor_kappa_ee is a null pointer");
} }
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@ -315,23 +315,23 @@ qmckl_get_kappa_ee (const qmckl_context context, double* const kappa_ee) {
return QMCKL_NOT_PROVIDED; return QMCKL_NOT_PROVIDED;
} }
// TODO: assert (ctx->electron.kappa_ee > (double) 0); // TODO: assert (ctx->electron.rescale_factor_kappa_ee > (double) 0);
,*kappa_ee = ctx->electron.kappa_ee; ,*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
qmckl_exit_code qmckl_exit_code
qmckl_get_kappa_en (const qmckl_context context, double* const kappa_en) { qmckl_get_kappa_en (const qmckl_context context, double* const rescale_factor_kappa_en) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
} }
if (kappa_en == NULL) { if (rescale_factor_kappa_en == NULL) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_INVALID_ARG_2, QMCKL_INVALID_ARG_2,
"qmckl_get_kappa_en", "qmckl_get_kappa_en",
"kappa_en is a null pointer"); "rescale_factor_kappa_en is a null pointer");
} }
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@ -343,8 +343,8 @@ qmckl_get_kappa_en (const qmckl_context context, double* const kappa_en) {
return QMCKL_NOT_PROVIDED; return QMCKL_NOT_PROVIDED;
} }
// TODO: assert (ctx->electron.kappa_en > (double) 0); // TODO: assert (ctx->electron.rescale_factor_kappa_en > (double) 0);
,*kappa_en = ctx->electron.kappa_en; ,*rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
@ -436,7 +436,7 @@ qmckl_get_electron_coord (const qmckl_context context, const char transp, double
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num); qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
qmckl_exit_code qmckl_set_kappa (qmckl_context context, const double kappa_ee, const double kappa_en); qmckl_exit_code qmckl_set_kappa (qmckl_context context, const double rescale_factor_kappa_ee, const double rescale_factor_kappa_en);
qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num); qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord); qmckl_exit_code qmckl_set_electron_coord (qmckl_context context, const char transp, const double* coord);
#+end_src #+end_src
@ -552,29 +552,29 @@ qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_exit_code
qmckl_set_kappa(qmckl_context context, qmckl_set_kappa(qmckl_context context,
const double kappa_ee, const double rescale_factor_kappa_ee,
const double kappa_en) { const double rescale_factor_kappa_en) {
<<pre2>> <<pre2>>
// TODO: Check for 0 values // TODO: Check for 0 values
//if (kappa_ee != 0) { //if (rescale_factor_kappa_ee != 0) {
// return qmckl_failwith( context, // return qmckl_failwith( context,
// QMCKL_INVALID_ARG_2, // QMCKL_INVALID_ARG_2,
// "qmckl_set_kappa", // "qmckl_set_kappa",
// "kappa_ee == 0"); // "rescale_factor_kappa_ee == 0");
//} //}
//if (kappa_en <= 0) { //if (rescale_factor_kappa_en <= 0) {
// return qmckl_failwith( context, // return qmckl_failwith( context,
// QMCKL_INVALID_ARG_3, // QMCKL_INVALID_ARG_3,
// "qmckl_set_kappa", // "qmckl_set_kappa",
// "kappa_en == 0"); // "rescale_factor_kappa_en == 0");
//} //}
int32_t mask = 1 << 2; int32_t mask = 1 << 2;
ctx->electron.kappa_ee = kappa_ee; ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee;
ctx->electron.kappa_en = kappa_en; ctx->electron.rescale_factor_kappa_en = rescale_factor_kappa_en;
<<post2>> <<post2>>
} }
@ -680,14 +680,14 @@ int64_t walk_num = chbrclf_walk_num;
int64_t elec_num = chbrclf_elec_num; int64_t elec_num = chbrclf_elec_num;
int64_t elec_up_num = chbrclf_elec_up_num; int64_t elec_up_num = chbrclf_elec_up_num;
int64_t elec_dn_num = chbrclf_elec_dn_num; int64_t elec_dn_num = chbrclf_elec_dn_num;
double kappa_ee = 1.0; // TODO Get kappa_ee from chbrclf double rescale_factor_kappa_ee = 1.0; // TODO Get rescale_factor_kappa_ee from chbrclf
double kappa_en = 1.0; // TODO Get kappa_en from chbrclf double rescale_factor_kappa_en = 1.0; // TODO Get rescale_factor_kappa_en from chbrclf
double* elec_coord = &(chbrclf_elec_coord[0][0][0]); double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
int64_t nucl_num = chbrclf_nucl_num; int64_t nucl_num = chbrclf_nucl_num;
double* charge = chbrclf_charge; double* charge = chbrclf_charge;
double* nucl_coord = &(chbrclf_nucl_coord[0][0]); double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
double nucl_kappa = 1.0; // TODO Change get kappa from chbrclf example double nucl_rescale_factor_kappa = 1.0; // TODO Change get rescale_factor_kappa from chbrclf example
/* --- */ /* --- */
@ -730,17 +730,17 @@ assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_get_kappa_en (context, &k_en); rc = qmckl_get_kappa_en (context, &k_en);
assert(rc == QMCKL_NOT_PROVIDED); assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_kappa (context, kappa_ee, kappa_en); rc = qmckl_set_kappa (context, rescale_factor_kappa_ee, rescale_factor_kappa_en);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_electron_provided(context)); assert(!qmckl_electron_provided(context));
rc = qmckl_get_kappa_ee (context, &k_ee); rc = qmckl_get_kappa_ee (context, &k_ee);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(k_ee == kappa_ee); assert(k_ee == rescale_factor_kappa_ee);
rc = qmckl_get_kappa_en (context, &k_en); rc = qmckl_get_kappa_en (context, &k_en);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(k_en == kappa_en); assert(k_en == rescale_factor_kappa_en);
int64_t w; int64_t w;
@ -1080,7 +1080,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
qmckl_exit_code rc = qmckl_exit_code rc =
qmckl_compute_ee_distance_rescaled(context, qmckl_compute_ee_distance_rescaled(context,
ctx->electron.num, ctx->electron.num,
ctx->electron.kappa_en, ctx->electron.rescale_factor_kappa_en,
ctx->electron.walk_num, ctx->electron.walk_num,
ctx->electron.coord_new, ctx->electron.coord_new,
ctx->electron.ee_distance_rescaled); ctx->electron.ee_distance_rescaled);
@ -1105,19 +1105,20 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
#+NAME: qmckl_ee_distance_rescaled_args #+NAME: qmckl_ee_distance_rescaled_args
| qmckl_context | context | in | Global state | | qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons | | int64_t | elec_num | in | Number of electrons |
| double | kappa_ee | in | Factor to rescale ee distances | | double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
| int64_t | walk_num | in | Number of walkers | | int64_t | walk_num | in | Number of walkers |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates | | double | coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances | | double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, kappa_ee, walk_num, coord, ee_distance_rescaled) & integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
coord, ee_distance_rescaled) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: elec_num
double precision , intent(in) :: kappa_ee double precision , intent(in) :: rescale_factor_kappa_ee
integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: walk_num
double precision , intent(in) :: coord(elec_num,3,walk_num) double precision , intent(in) :: coord(elec_num,3,walk_num)
double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num) double precision , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
@ -1145,7 +1146,7 @@ integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, kappa_e
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num, & info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num, &
coord(1,1,k), elec_num, & coord(1,1,k), elec_num, &
coord(1,1,k), elec_num, & coord(1,1,k), elec_num, &
ee_distance_rescaled(1,1,k), elec_num, kappa_ee) ee_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_ee)
if (info /= QMCKL_SUCCESS) then if (info /= QMCKL_SUCCESS) then
exit exit
endif endif
@ -1158,7 +1159,7 @@ end function qmckl_compute_ee_distance_rescaled_f
qmckl_exit_code qmckl_compute_ee_distance_rescaled ( qmckl_exit_code qmckl_compute_ee_distance_rescaled (
const qmckl_context context, const qmckl_context context,
const int64_t elec_num, const int64_t elec_num,
const double kappa_ee, const double rescale_factor_kappa_ee,
const int64_t walk_num, const int64_t walk_num,
const double* coord, const double* coord,
double* const ee_distance_rescaled ); double* const ee_distance_rescaled );
@ -1169,7 +1170,7 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled (
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_ee_distance_rescaled & integer(c_int32_t) function qmckl_compute_ee_distance_rescaled &
(context, elec_num, kappa_ee, walk_num, coord, ee_distance_rescaled) & (context, elec_num, rescale_factor_kappa_ee, walk_num, coord, ee_distance_rescaled) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1177,14 +1178,14 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled (
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: elec_num
real (c_double ) , intent(in) , value :: kappa_ee real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: coord(elec_num,3,walk_num) real (c_double ) , intent(in) :: coord(elec_num,3,walk_num)
real (c_double ) , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_f integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_f
info = qmckl_compute_ee_distance_rescaled_f & info = qmckl_compute_ee_distance_rescaled_f &
(context, elec_num, kappa_ee, walk_num, coord, ee_distance_rescaled) (context, elec_num, rescale_factor_kappa_ee, walk_num, coord, ee_distance_rescaled)
end function qmckl_compute_ee_distance_rescaled end function qmckl_compute_ee_distance_rescaled
#+end_src #+end_src
@ -1474,7 +1475,7 @@ assert(qmckl_electron_provided(context));
rc = qmckl_set_nucleus_num (context, nucl_num); rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_kappa (context, nucl_kappa); rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge); rc = qmckl_set_nucleus_charge (context, charge);
@ -1587,7 +1588,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
qmckl_compute_en_distance_rescaled(context, qmckl_compute_en_distance_rescaled(context,
ctx->electron.num, ctx->electron.num,
ctx->nucleus.num, ctx->nucleus.num,
ctx->electron.kappa_en, ctx->electron.rescale_factor_kappa_en,
ctx->electron.walk_num, ctx->electron.walk_num,
ctx->electron.coord_new, ctx->electron.coord_new,
ctx->nucleus.coord, ctx->nucleus.coord,
@ -1614,14 +1615,14 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
| qmckl_context | context | in | Global state | | qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons | | int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei | | int64_t | nucl_num | in | Number of nuclei |
| double | kappa_en | in | The factor for rescaled distances | | double | rescale_factor_kappa_en | in | The factor for rescaled distances |
| int64_t | walk_num | in | Number of walkers | | int64_t | walk_num | in | Number of walkers |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | | double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates | | double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | en_distance_rescaled_date[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances | | double | en_distance_rescaled_date[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, kappa_en, walk_num, elec_coord, & integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, &
nucl_coord, en_distance_rescaled) & nucl_coord, en_distance_rescaled) &
result(info) result(info)
use qmckl use qmckl
@ -1629,7 +1630,7 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: elec_num
integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: nucl_num
double precision , intent(in) :: kappa_en double precision , intent(in) :: rescale_factor_kappa_en
integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: walk_num
double precision , intent(in) :: elec_coord(elec_num,3,walk_num) double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
double precision , intent(in) :: nucl_coord(nucl_num,3) double precision , intent(in) :: nucl_coord(nucl_num,3)
@ -1655,7 +1656,7 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
endif endif
! TODO: comparison with 0 ! TODO: comparison with 0
!if (kappa_en <= 0) then !if (rescale_factor_kappa_en <= 0) then
! info = QMCKL_INVALID_ARG_4 ! info = QMCKL_INVALID_ARG_4
! return ! return
!endif !endif
@ -1669,7 +1670,7 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, nucl_num, & info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, nucl_num, &
elec_coord(1,1,k), elec_num, & elec_coord(1,1,k), elec_num, &
nucl_coord, nucl_num, & nucl_coord, nucl_num, &
en_distance_rescaled(1,1,k), elec_num, kappa_en) en_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_en)
if (info /= QMCKL_SUCCESS) then if (info /= QMCKL_SUCCESS) then
exit exit
endif endif
@ -1683,7 +1684,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
const qmckl_context context, const qmckl_context context,
const int64_t elec_num, const int64_t elec_num,
const int64_t nucl_num, const int64_t nucl_num,
const double kappa_en, const double rescale_factor_kappa_en,
const int64_t walk_num, const int64_t walk_num,
const double* elec_coord, const double* elec_coord,
const double* nucl_coord, const double* nucl_coord,
@ -1695,7 +1696,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_en_distance_rescaled & integer(c_int32_t) function qmckl_compute_en_distance_rescaled &
(context, elec_num, nucl_num, kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled) & (context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -1704,7 +1705,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: elec_num
integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: nucl_num
real (c_double ) , intent(in) , value :: kappa_en real (c_double ) , intent(in) , value :: rescale_factor_kappa_en
integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num) real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
real (c_double ) , intent(in) :: nucl_coord(elec_num,3) real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
@ -1712,7 +1713,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled (
integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_f integer(c_int32_t), external :: qmckl_compute_en_distance_rescaled_f
info = qmckl_compute_en_distance_rescaled_f & info = qmckl_compute_en_distance_rescaled_f &
(context, elec_num, nucl_num, kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled) (context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, nucl_coord, en_distance_rescaled)
end function qmckl_compute_en_distance_rescaled end function qmckl_compute_en_distance_rescaled
#+end_src #+end_src
@ -1752,7 +1753,7 @@ assert(qmckl_electron_provided(context));
rc = qmckl_set_nucleus_num (context, nucl_num); rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_kappa (context, nucl_kappa); rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge); rc = qmckl_set_nucleus_charge (context, charge);

42
org/qmckl_nucleus.org
View File

@ -73,7 +73,7 @@ int main() {
| ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed | | ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed |
| ~repulsion~ | double | Nuclear repulsion energy | | ~repulsion~ | double | Nuclear repulsion energy |
| ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed | | ~repulsion_date~ | int64_t | Date when the nuclear repulsion energy was computed |
| ~kappa~ | double | The distance scaling factor | | ~rescale_factor_kappa~ | double | The distance scaling factor |
** Data structure ** Data structure
@ -88,7 +88,7 @@ typedef struct qmckl_nucleus_struct {
double* nn_distance; double* nn_distance;
double* nn_distance_rescaled; double* nn_distance_rescaled;
double repulsion; double repulsion;
double kappa; double rescale_factor_kappa;
int32_t uninitialized; int32_t uninitialized;
bool provided; bool provided;
} qmckl_nucleus_struct; } qmckl_nucleus_struct;
@ -104,7 +104,7 @@ typedef struct qmckl_nucleus_struct {
#+begin_src c :comments org :tangle (eval h_func) :exports none #+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_num (const qmckl_context context, int64_t* const num);
qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge); qmckl_exit_code qmckl_get_nucleus_charge (const qmckl_context context, double* const charge);
qmckl_exit_code qmckl_get_nucleus_kappa (const qmckl_context context, double* const kappa); qmckl_exit_code qmckl_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa);
qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord); qmckl_exit_code qmckl_get_nucleus_coord (const qmckl_context context, const char transp, double* const coord);
#+end_src #+end_src
@ -187,7 +187,7 @@ qmckl_get_nucleus_charge (const qmckl_context context, double* const charge) {
qmckl_exit_code qmckl_exit_code
qmckl_get_nucleus_kappa (const qmckl_context context, double* const kappa) { qmckl_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_INVALID_CONTEXT; return QMCKL_INVALID_CONTEXT;
@ -205,7 +205,7 @@ qmckl_get_nucleus_kappa (const qmckl_context context, double* const kappa) {
"nucleus data is not provided"); "nucleus data is not provided");
} }
(*kappa) = ctx->nucleus.kappa; (*rescale_factor_kappa) = ctx->nucleus.rescale_factor_kappa;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
@ -295,7 +295,7 @@ bool qmckl_nucleus_provided(const qmckl_context context) {
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num); qmckl_exit_code qmckl_set_nucleus_num (qmckl_context context, const int64_t num);
qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge); qmckl_exit_code qmckl_set_nucleus_charge (qmckl_context context, const double* charge);
qmckl_exit_code qmckl_set_nucleus_kappa (qmckl_context context, const double kappa); qmckl_exit_code qmckl_set_nucleus_kappa (qmckl_context context, const double rescale_factor_kappa);
qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char transp, const double* coord); qmckl_exit_code qmckl_set_nucleus_coord (qmckl_context context, const char transp, const double* coord);
#+end_src #+end_src
@ -388,15 +388,15 @@ qmckl_set_nucleus_charge(qmckl_context context, const double* charge) {
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_exit_code
qmckl_set_nucleus_kappa(qmckl_context context, const double kappa) { qmckl_set_nucleus_kappa(qmckl_context context, const double rescale_factor_kappa) {
<<pre2>> <<pre2>>
//TODO: Check for small values of kappa //TODO: Check for small values of kappa
//if (kappa == 0) { //if (rescale_factor_kappa == 0) {
// return qmckl_failwith( context, // return qmckl_failwith( context,
// QMCKL_INVALID_ARG_2, // QMCKL_INVALID_ARG_2,
// "qmckl_set_nucleus_kappa", // "qmckl_set_nucleus_kappa",
// "kappa cannot be 0"); // "rescale_factor_kappa cannot be 0");
//} //}
int32_t mask = 1 << 2; int32_t mask = 1 << 2;
@ -404,7 +404,7 @@ qmckl_set_nucleus_kappa(qmckl_context context, const double kappa) {
int64_t num; int64_t num;
qmckl_exit_code rc; qmckl_exit_code rc;
ctx->nucleus.kappa = kappa; ctx->nucleus.rescale_factor_kappa = rescale_factor_kappa;
<<post2>> <<post2>>
} }
@ -462,7 +462,7 @@ qmckl_set_nucleus_coord(qmckl_context context, const char transp, const double*
const int64_t nucl_num = chbrclf_nucl_num; const int64_t nucl_num = chbrclf_nucl_num;
const double* nucl_charge = chbrclf_charge; const double* nucl_charge = chbrclf_charge;
const double* nucl_coord = &(chbrclf_nucl_coord[0][0]); const double* nucl_coord = &(chbrclf_nucl_coord[0][0]);
const double nucl_kappa = 1.0; // TODO Change get kappa from chbrclf example const double nucl_rescale_factor_kappa = 1.0; // TODO Change get rescale_factor_kappa from chbrclf example
/* --- */ /* --- */
@ -488,13 +488,13 @@ rc = qmckl_get_nucleus_kappa (context, &k);
assert(rc == QMCKL_NOT_PROVIDED); assert(rc == QMCKL_NOT_PROVIDED);
rc = qmckl_set_nucleus_kappa (context, nucl_kappa); rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_nucleus_provided(context)); assert(!qmckl_nucleus_provided(context));
rc = qmckl_get_nucleus_kappa (context, &k); rc = qmckl_get_nucleus_kappa (context, &k);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(k == nucl_kappa); assert(k == nucl_rescale_factor_kappa);
double nucl_coord2[3*nucl_num]; double nucl_coord2[3*nucl_num];
@ -780,7 +780,7 @@ qmckl_exit_code qmckl_provide_nn_distance_rescaled(qmckl_context context)
qmckl_exit_code rc = qmckl_exit_code rc =
qmckl_compute_nn_distance_rescaled(context, qmckl_compute_nn_distance_rescaled(context,
ctx->nucleus.num, ctx->nucleus.num,
ctx->nucleus.kappa, ctx->nucleus.rescale_factor_kappa,
ctx->nucleus.coord, ctx->nucleus.coord,
ctx->nucleus.nn_distance_rescaled); ctx->nucleus.nn_distance_rescaled);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
@ -802,13 +802,13 @@ qmckl_exit_code qmckl_provide_nn_distance_rescaled(qmckl_context context)
| double | nn_distance_rescaled[nucl_num][nucl_num] | out | Nucleus-nucleus rescaled distances (au) | | double | nn_distance_rescaled[nucl_num][nucl_num] | out | Nucleus-nucleus rescaled distances (au) |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_nn_distance_rescaled_f(context, nucl_num, kappa, coord, nn_distance_rescaled) & integer function qmckl_compute_nn_distance_rescaled_f(context, nucl_num, rescale_factor_kappa, coord, nn_distance_rescaled) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: nucl_num
double precision , intent(in) :: kappa double precision , intent(in) :: rescale_factor_kappa
double precision , intent(in) :: coord(nucl_num,3) double precision , intent(in) :: coord(nucl_num,3)
double precision , intent(out) :: nn_distance_rescaled(nucl_num,nucl_num) double precision , intent(out) :: nn_distance_rescaled(nucl_num,nucl_num)
@ -829,7 +829,7 @@ integer function qmckl_compute_nn_distance_rescaled_f(context, nucl_num, kappa,
info = qmckl_distance_rescaled(context, 'T', 'T', nucl_num, nucl_num, & info = qmckl_distance_rescaled(context, 'T', 'T', nucl_num, nucl_num, &
coord, nucl_num, & coord, nucl_num, &
coord, nucl_num, & coord, nucl_num, &
nn_distance_rescaled, nucl_num, kappa) nn_distance_rescaled, nucl_num, rescale_factor_kappa)
end function qmckl_compute_nn_distance_rescaled_f end function qmckl_compute_nn_distance_rescaled_f
#+end_src #+end_src
@ -838,7 +838,7 @@ end function qmckl_compute_nn_distance_rescaled_f
qmckl_exit_code qmckl_compute_nn_distance_rescaled ( qmckl_exit_code qmckl_compute_nn_distance_rescaled (
const qmckl_context context, const qmckl_context context,
const int64_t nucl_num, const int64_t nucl_num,
const double kappa, const double rescale_factor_kappa,
const double* coord, const double* coord,
double* const nn_distance_rescaled ); double* const nn_distance_rescaled );
#+end_src #+end_src
@ -849,7 +849,7 @@ qmckl_exit_code qmckl_compute_nn_distance_rescaled (
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_nn_distance_rescaled & integer(c_int32_t) function qmckl_compute_nn_distance_rescaled &
(context, nucl_num, kappa, coord, nn_distance_rescaled) & (context, nucl_num, rescale_factor_kappa, coord, nn_distance_rescaled) &
bind(C) result(info) bind(C) result(info)
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
@ -857,13 +857,13 @@ qmckl_exit_code qmckl_compute_nn_distance_rescaled (
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: nucl_num
real (c_double ) , intent(in) , value :: kappa real (c_double ) , intent(in) , value :: rescale_factor_kappa
real (c_double ) , intent(in) :: coord(nucl_num,3) real (c_double ) , intent(in) :: coord(nucl_num,3)
real (c_double ) , intent(out) :: nn_distance_rescaled(nucl_num,nucl_num) real (c_double ) , intent(out) :: nn_distance_rescaled(nucl_num,nucl_num)
integer(c_int32_t), external :: qmckl_compute_nn_distance_rescaled_f integer(c_int32_t), external :: qmckl_compute_nn_distance_rescaled_f
info = qmckl_compute_nn_distance_rescaled_f & info = qmckl_compute_nn_distance_rescaled_f &
(context, nucl_num, kappa, coord, nn_distance_rescaled) (context, nucl_num, rescale_factor_kappa, coord, nn_distance_rescaled)
end function qmckl_compute_nn_distance_rescaled end function qmckl_compute_nn_distance_rescaled
#+end_src #+end_src