From 43197f390abdad0c16f801bc8748917a5218d48b Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Wed, 26 May 2021 13:32:48 +0530 Subject: [PATCH] Changed variable kappa etc to rescaled_factor_kappa. #15 --- org/qmckl_distance.org | 52 ++++++++++---------- org/qmckl_electron.org | 105 +++++++++++++++++++++-------------------- org/qmckl_nucleus.org | 42 ++++++++--------- 3 files changed, 100 insertions(+), 99 deletions(-) diff --git a/org/qmckl_distance.org b/org/qmckl_distance.org index d51f67b..1c9ed06 100644 --- a/org/qmckl_distance.org +++ b/org/qmckl_distance.org @@ -796,18 +796,18 @@ assert(test_qmckl_dist(context) == QMCKL_SUCCESS); the leading dimension: ~[n][3]~ in C and ~(3,n)~ in Fortran. #+NAME: qmckl_distance_rescaled_args - | qmckl_context | context | in | Global state | - | char | transa | in | Array ~A~ 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 | n | in | Number of points in the second set | - | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | - | int64_t | lda | in | Leading dimension of array ~A~ | - | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | - | int64_t | ldb | in | Leading dimension of array ~B~ | - | double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | - | int64_t | ldc | in | Leading dimension of array ~C~ | - | double | kappa | in | Factor for calculating rescaled distances | + | qmckl_context | context | in | Global state | + | char | transa | in | Array ~A~ 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 | n | in | Number of points in the second set | + | double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | + | int64_t | lda | in | Leading dimension of array ~A~ | + | double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | + | int64_t | ldb | in | Leading dimension of array ~B~ | + | double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | + | int64_t | ldc | in | Leading dimension of array ~C~ | + | double | rescale_factor_kappa | in | Factor for calculating rescaled distances | *** Requirements @@ -841,13 +841,13 @@ assert(test_qmckl_dist(context) == QMCKL_SUCCESS); const int64_t ldb, double* const C, const int64_t ldc, - const double kappa); + const double rescale_factor_kappa); #+end_src *** Source #+begin_src f90 :tangle (eval f) 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) use qmckl implicit none @@ -860,13 +860,13 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, & real*8 , intent(in) :: B(ldb,*) integer*8 , intent(in) :: ldc real*8 , intent(out) :: C(ldc,*) - real*8 , intent(in) :: kappa + real*8 , intent(in) :: rescale_factor_kappa integer*8 :: i,j - real*8 :: x, y, z, dist, kappa_inv + real*8 :: x, y, z, dist, rescale_factor_kappa_inv integer :: transab - kappa_inv = 1.0d0/kappa; + rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa; 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) z = A(3,i) - B(3,j) 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 @@ -949,7 +949,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, & y = A(i,2) - B(2,j) z = A(i,3) - B(3,j) 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 @@ -961,7 +961,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, & y = A(2,i) - B(j,2) z = A(3,i) - B(j,3) 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 @@ -973,7 +973,7 @@ integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, & y = A(i,2) - B(j,2) z = A(i,3) - B(j,3) 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 @@ -993,7 +993,7 @@ end function qmckl_distance_rescaled_f #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none 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) use, intrinsic :: iso_c_binding @@ -1010,11 +1010,11 @@ end function qmckl_distance_rescaled_f integer (c_int64_t) , intent(in) , value :: ldb real (c_double ) , intent(out) :: C(ldc,n) 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 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_src @@ -1025,7 +1025,7 @@ end function qmckl_distance_rescaled_f #+begin_src f90 :tangle (eval fh_func) :comments org :exports none interface 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) use, intrinsic :: iso_c_binding import @@ -1042,7 +1042,7 @@ end function qmckl_distance_rescaled_f integer (c_int64_t) , intent(in) , value :: ldb real (c_double ) , intent(out) :: C(ldc,n) 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 interface diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 03bb3e0..0f47ff9 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -68,8 +68,8 @@ int main() { | ~up_num~ | int64_t | Number of up-spin electrons | | ~down_num~ | int64_t | Number of down-spin electrons | | ~walk_num~ | int64_t | Number of walkers | - | ~kappa_ee~ | double | The distance scaling factor | - | ~kappa_en~ | double | The distance scaling factor | + | ~rescale_factor_kappa_ee~ | double | The distance scaling factor | + | ~rescale_factor_kappa_en~ | double | The distance scaling factor | | ~provided~ | bool | If true, ~electron~ is valid | | ~coord_new~ | double[walk_num][3][num] | New 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 down_num; int64_t walk_num; - double kappa_ee; - double kappa_en; + double rescale_factor_kappa_ee; + double rescale_factor_kappa_en; int64_t coord_new_date; int64_t ee_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 #+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_en (const qmckl_context context, double* const kappa_en); +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 rescale_factor_kappa_en); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none 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) { return QMCKL_INVALID_CONTEXT; } - if (kappa_ee == NULL) { + if (rescale_factor_kappa_ee == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "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; @@ -315,23 +315,23 @@ qmckl_get_kappa_ee (const qmckl_context context, double* const kappa_ee) { return QMCKL_NOT_PROVIDED; } - // TODO: assert (ctx->electron.kappa_ee > (double) 0); - ,*kappa_ee = ctx->electron.kappa_ee; + // TODO: assert (ctx->electron.rescale_factor_kappa_ee > (double) 0); + ,*rescale_factor_kappa_ee = ctx->electron.rescale_factor_kappa_ee; return QMCKL_SUCCESS; } 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) { return QMCKL_INVALID_CONTEXT; } - if (kappa_en == NULL) { + if (rescale_factor_kappa_en == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "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; @@ -343,8 +343,8 @@ qmckl_get_kappa_en (const qmckl_context context, double* const kappa_en) { return QMCKL_NOT_PROVIDED; } - // TODO: assert (ctx->electron.kappa_en > (double) 0); - ,*kappa_en = ctx->electron.kappa_en; + // TODO: assert (ctx->electron.rescale_factor_kappa_en > (double) 0); + ,*rescale_factor_kappa_en = ctx->electron.rescale_factor_kappa_en; return QMCKL_SUCCESS; } #+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) 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_coord (qmckl_context context, const char transp, const double* coord); #+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 qmckl_exit_code qmckl_set_kappa(qmckl_context context, - const double kappa_ee, - const double kappa_en) { + const double rescale_factor_kappa_ee, + const double rescale_factor_kappa_en) { <> // TODO: Check for 0 values - //if (kappa_ee != 0) { + //if (rescale_factor_kappa_ee != 0) { // return qmckl_failwith( context, // QMCKL_INVALID_ARG_2, // "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, // QMCKL_INVALID_ARG_3, // "qmckl_set_kappa", - // "kappa_en == 0"); + // "rescale_factor_kappa_en == 0"); //} int32_t mask = 1 << 2; - ctx->electron.kappa_ee = kappa_ee; - ctx->electron.kappa_en = kappa_en; + ctx->electron.rescale_factor_kappa_ee = rescale_factor_kappa_ee; + ctx->electron.rescale_factor_kappa_en = rescale_factor_kappa_en; <> } @@ -680,14 +680,14 @@ int64_t walk_num = chbrclf_walk_num; int64_t elec_num = chbrclf_elec_num; int64_t elec_up_num = chbrclf_elec_up_num; int64_t elec_dn_num = chbrclf_elec_dn_num; -double kappa_ee = 1.0; // TODO Get kappa_ee from chbrclf -double kappa_en = 1.0; // TODO Get kappa_en from chbrclf +double rescale_factor_kappa_ee = 1.0; // TODO Get rescale_factor_kappa_ee 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]); int64_t nucl_num = chbrclf_nucl_num; double* charge = chbrclf_charge; 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); 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(!qmckl_electron_provided(context)); rc = qmckl_get_kappa_ee (context, &k_ee); assert(rc == QMCKL_SUCCESS); -assert(k_ee == kappa_ee); +assert(k_ee == rescale_factor_kappa_ee); rc = qmckl_get_kappa_en (context, &k_en); assert(rc == QMCKL_SUCCESS); -assert(k_en == kappa_en); +assert(k_en == rescale_factor_kappa_en); int64_t w; @@ -1080,7 +1080,7 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context) qmckl_exit_code rc = qmckl_compute_ee_distance_rescaled(context, ctx->electron.num, - ctx->electron.kappa_en, + ctx->electron.rescale_factor_kappa_en, ctx->electron.walk_num, ctx->electron.coord_new, 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 | qmckl_context | context | in | Global state | | 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 | | double | coord[walk_num][3][elec_num] | in | Electron coordinates | | double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances | #+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) use qmckl implicit none integer(qmckl_context), intent(in) :: context 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 double precision , intent(in) :: coord(elec_num,3,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, & 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 exit endif @@ -1158,7 +1159,7 @@ end function qmckl_compute_ee_distance_rescaled_f qmckl_exit_code qmckl_compute_ee_distance_rescaled ( const qmckl_context context, const int64_t elec_num, - const double kappa_ee, + const double rescale_factor_kappa_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled ); @@ -1169,7 +1170,7 @@ qmckl_exit_code qmckl_compute_ee_distance_rescaled ( #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none 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) 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 :: 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 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) integer(c_int32_t), external :: 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_src @@ -1474,7 +1475,7 @@ assert(qmckl_electron_provided(context)); rc = qmckl_set_nucleus_num (context, nucl_num); 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); 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, ctx->electron.num, ctx->nucleus.num, - ctx->electron.kappa_en, + ctx->electron.rescale_factor_kappa_en, ctx->electron.walk_num, ctx->electron.coord_new, ctx->nucleus.coord, @@ -1614,14 +1615,14 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context) | qmckl_context | context | in | Global state | | int64_t | elec_num | in | Number of electrons | | 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 | | double | elec_coord[walk_num][3][elec_num] | in | Electron 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 | #+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) & result(info) 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*8 , intent(in) :: elec_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 double precision , intent(in) :: elec_coord(elec_num,3,walk_num) 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 ! TODO: comparison with 0 - !if (kappa_en <= 0) then + !if (rescale_factor_kappa_en <= 0) then ! info = QMCKL_INVALID_ARG_4 ! return !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, & elec_coord(1,1,k), elec_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 exit endif @@ -1683,7 +1684,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled ( const qmckl_context context, const int64_t elec_num, const int64_t nucl_num, - const double kappa_en, + const double rescale_factor_kappa_en, const int64_t walk_num, const double* elec_coord, const double* nucl_coord, @@ -1695,7 +1696,7 @@ qmckl_exit_code qmckl_compute_en_distance_rescaled ( #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none 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) 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 :: elec_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 real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num) 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 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_src @@ -1752,7 +1753,7 @@ assert(qmckl_electron_provided(context)); rc = qmckl_set_nucleus_num (context, nucl_num); 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); rc = qmckl_set_nucleus_charge (context, charge); diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 1c890c9..e915064 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -73,7 +73,7 @@ int main() { | ~nn_distance_rescaled_date~ | int64_t | Date when Nucleus-nucleus rescaled distances were computed | | ~repulsion~ | double | Nuclear repulsion energy | | ~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 @@ -88,7 +88,7 @@ typedef struct qmckl_nucleus_struct { double* nn_distance; double* nn_distance_rescaled; double repulsion; - double kappa; + double rescale_factor_kappa; int32_t uninitialized; bool provided; } qmckl_nucleus_struct; @@ -104,7 +104,7 @@ typedef struct qmckl_nucleus_struct { #+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); -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); #+end_src @@ -187,7 +187,7 @@ 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_get_nucleus_kappa (const qmckl_context context, double* const rescale_factor_kappa) { if (qmckl_context_check(context) == QMCKL_NULL_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"); } - (*kappa) = ctx->nucleus.kappa; + (*rescale_factor_kappa) = ctx->nucleus.rescale_factor_kappa; return QMCKL_SUCCESS; } @@ -295,7 +295,7 @@ bool qmckl_nucleus_provided(const qmckl_context context) { #+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_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); #+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 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) { <> //TODO: Check for small values of kappa - //if (kappa == 0) { + //if (rescale_factor_kappa == 0) { // return qmckl_failwith( context, // QMCKL_INVALID_ARG_2, // "qmckl_set_nucleus_kappa", - // "kappa cannot be 0"); + // "rescale_factor_kappa cannot be 0"); //} int32_t mask = 1 << 2; @@ -404,7 +404,7 @@ qmckl_set_nucleus_kappa(qmckl_context context, const double kappa) { int64_t num; qmckl_exit_code rc; - ctx->nucleus.kappa = kappa; + ctx->nucleus.rescale_factor_kappa = rescale_factor_kappa; <> } @@ -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 double* nucl_charge = chbrclf_charge; 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); -rc = qmckl_set_nucleus_kappa (context, nucl_kappa); +rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); rc = qmckl_get_nucleus_kappa (context, &k); assert(rc == QMCKL_SUCCESS); -assert(k == nucl_kappa); +assert(k == nucl_rescale_factor_kappa); 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_compute_nn_distance_rescaled(context, ctx->nucleus.num, - ctx->nucleus.kappa, + ctx->nucleus.rescale_factor_kappa, ctx->nucleus.coord, ctx->nucleus.nn_distance_rescaled); 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) | #+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) use qmckl implicit none integer(qmckl_context), intent(in) :: context 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(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, & 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_src @@ -838,7 +838,7 @@ end function qmckl_compute_nn_distance_rescaled_f qmckl_exit_code qmckl_compute_nn_distance_rescaled ( const qmckl_context context, const int64_t nucl_num, - const double kappa, + const double rescale_factor_kappa, const double* coord, double* const nn_distance_rescaled ); #+end_src @@ -849,7 +849,7 @@ qmckl_exit_code qmckl_compute_nn_distance_rescaled ( #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none 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) 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 :: 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(out) :: nn_distance_rescaled(nucl_num,nucl_num) integer(c_int32_t), external :: 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_src