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All tests pass without trexio

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Anthony Scemama 2022-01-06 02:28:13 +01:00
parent d248a53ffa
commit 53e2e7bb05
11 changed files with 451 additions and 404 deletions
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40
org/README.org
View File

@ -17,19 +17,21 @@ grep TITLE $(cat table_of_contents) | tr ':' ' '
#+RESULTS: toc #+RESULTS: toc
| qmckl.org | #+TITLE | Introduction | | | | qmckl.org | #+TITLE | Introduction | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_ao.org | #+TITLE | Atomic | Orbitals | | | qmckl_ao.org | #+TITLE | Atomic | Orbitals | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | | | qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_context.org | #+TITLE | Context | | |
| qmckl_determinant.org | #+TITLE | Slater | Determinant | |
| qmckl_distance.org | #+TITLE | Inter-particle | distances | |
| qmckl_electron.org | #+TITLE | Electrons | | |
| qmckl_error.org | #+TITLE | Error | handling | |
| qmckl_jastrow.org | #+TITLE | Jastrow | Factor | | | qmckl_jastrow.org | #+TITLE | Jastrow | Factor | |
| qmckl_local_energy.org | #+TITLE | Local | Energy | |
| qmckl_memory.org | #+TITLE | Memory | management | |
| qmckl_mo.org | #+TITLE | Molecular | Orbitals | |
| qmckl_numprec.org | #+TITLE | Numerical | precision | |
| qmckl_nucleus.org | #+TITLE | Nucleus | | |
| qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | | | qmckl_sherman_morrison_woodbury.org | #+TITLE | Sherman-Morrison-Woodbury | | |
| qmckl_utils.org | #+TITLE | Utility | functions | | | qmckl_utils.org | #+TITLE | Utility | functions | |
| qmckl_blas.org | #+TITLE | BLAS | functions | |
| qmckl_trexio.org | #+TITLE | TREXIO | I/O | library | | qmckl_trexio.org | #+TITLE | TREXIO | I/O | library |
| qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | | | qmckl_verificarlo.org | #+TITLE | Verificarlo | CI | |
| qmckl_tests.org | #+TITLE | Data | for | Tests | | qmckl_tests.org | #+TITLE | Data | for | Tests |
@ -45,19 +47,21 @@ return '\n'.join(result)
#+RESULTS: #+RESULTS:
- [[./qmckl.html][Introduction]] - [[./qmckl.html][Introduction]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_ao.html][Atomic Orbitals]] - [[./qmckl_ao.html][Atomic Orbitals]]
- [[./qmckl_mo.html][Molecular Orbitals]] - [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_context.html][Context]]
- [[./qmckl_determinant.html][Slater Determinant]]
- [[./qmckl_distance.html][Inter-particle distances]]
- [[./qmckl_electron.html][Electrons]]
- [[./qmckl_error.html][Error handling]]
- [[./qmckl_jastrow.html][Jastrow Factor]] - [[./qmckl_jastrow.html][Jastrow Factor]]
- [[./qmckl_local_energy.html][Local Energy]]
- [[./qmckl_memory.html][Memory management]]
- [[./qmckl_mo.html][Molecular Orbitals]]
- [[./qmckl_numprec.html][Numerical precision]]
- [[./qmckl_nucleus.html][Nucleus]]
- [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]] - [[./qmckl_sherman_morrison_woodbury.html][Sherman-Morrison-Woodbury]]
- [[./qmckl_utils.html][Utility functions]] - [[./qmckl_utils.html][Utility functions]]
- [[./qmckl_blas.html][BLAS functions]]
- [[./qmckl_trexio.html][TREXIO I/O library]] - [[./qmckl_trexio.html][TREXIO I/O library]]
- [[./qmckl_verificarlo.html][Verificarlo CI]] - [[./qmckl_verificarlo.html][Verificarlo CI]]
- [[./qmckl_tests.html][Data for Tests]] - [[./qmckl_tests.html][Data for Tests]]

26
org/qmckl_ao.org
View File

@ -372,7 +372,7 @@ qmckl_set_ao_basis_type(qmckl_context context,
{ {
<<pre2>> <<pre2>>
if (t != 'G' && t != 'S') { if (basis_type != 'G' && basis_type != 'S') {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_INVALID_ARG_2, QMCKL_INVALID_ARG_2,
"qmckl_set_ao_basis_type", "qmckl_set_ao_basis_type",
@ -396,7 +396,7 @@ qmckl_set_ao_basis_shell_num (qmckl_context context,
#+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_ao_basis_shell_num (qmckl_context context, qmckl_set_ao_basis_shell_num (qmckl_context context,
const int64_t shell_num); const int64_t shell_num)
{ {
<<pre2>> <<pre2>>
@ -584,7 +584,7 @@ qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context,
qmckl_exit_code qmckl_exit_code
qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context, qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context,
const int64_t* nucleus_shell_num, const int64_t* nucleus_shell_num,
const int64_t size_max); const int64_t size_max)
{ {
<<pre2>> <<pre2>>
@ -646,7 +646,7 @@ qmckl_set_ao_basis_shell_ang_mom (qmckl_context context,
qmckl_exit_code qmckl_exit_code
qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, qmckl_set_ao_basis_shell_ang_mom (qmckl_context context,
const int32_t* shell_ang_mom, const int32_t* shell_ang_mom,
const int64_t size_max); const int64_t size_max)
{ {
<<pre2>> <<pre2>>
@ -1083,6 +1083,7 @@ qmckl_exit_code
qmckl_set_ao_basis_ao_factor (qmckl_context context, qmckl_set_ao_basis_ao_factor (qmckl_context context,
const double* ao_factor, const double* ao_factor,
const int64_t size_max) const int64_t size_max)
{
<<pre2>> <<pre2>>
int32_t mask = 1 << 13; int32_t mask = 1 << 13;
@ -1146,7 +1147,7 @@ qmckl_set_ao_basis_cartesian (qmckl_context context,
<<pre2>> <<pre2>>
int32_t mask = 1; int32_t mask = 1;
ctx->ao_basis.ao_cartesian = t; ctx->ao_basis.ao_cartesian = cartesian;
<<post2>> <<post2>>
} }
@ -1341,7 +1342,7 @@ end interface
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_exit_code
qmckl_get_ao_basis_type (const qmckl_context context, qmckl_get_ao_basis_type (const qmckl_context context,
char* const basis_type) char* const basis_type);
#+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
@ -2689,7 +2690,7 @@ qmckl_get_ao_basis_shell_vgl (qmckl_context context,
qmckl_exit_code qmckl_exit_code
qmckl_get_ao_basis_shell_vgl (qmckl_context context, qmckl_get_ao_basis_shell_vgl (qmckl_context context,
double* const shell_vgl, double* const shell_vgl,
const int64_t size_max); const int64_t size_max)
{ {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -2757,7 +2758,7 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context,
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_INVALID_CONTEXT, QMCKL_INVALID_CONTEXT,
"qmckl_get_ao_vgl", "qmckl_get_ao_basis_ao_vgl",
NULL); NULL);
} }
@ -3311,7 +3312,8 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
double prim_vgl[5][elec_num][prim_num]; double prim_vgl[5][elec_num][prim_num];
rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0])); rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0]),
(int64_t) 5*elec_num*prim_num );
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 ); assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
@ -3723,7 +3725,8 @@ print ( "[1][4][26] : %25.15e"% lf(a,x,y))
double shell_vgl[5][elec_num][shell_num]; double shell_vgl[5][elec_num][shell_num];
rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0])); rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0]),
(int64_t) 5*elec_num*shell_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]); printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]);
@ -4748,7 +4751,8 @@ assert(rc == QMCKL_SUCCESS);
double ao_vgl[5][elec_num][ao_num]; double ao_vgl[5][elec_num][ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0])); rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
(int64_t) 5*elec_num*ao_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
printf("\n"); printf("\n");

49
org/qmckl_blas.org
View File

@ -35,8 +35,8 @@ int main() {
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------+-----------------+--------+---------------------------------------| |-----------+-----------------+--------+---------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
| ~TransA~ | ~bool~ | in | Number of rows of the input matrix | | ~TransA~ | ~char~ | in | 'T' is transposed |
| ~TransB~ | ~bool~ | in | Number of rows of the input matrix | | ~TransB~ | ~char~ | in | 'T' is transposed |
| ~m~ | ~int64_t~ | in | Number of rows of the input matrix | | ~m~ | ~int64_t~ | in | Number of rows of the input matrix |
| ~n~ | ~int64_t~ | in | Number of columns of the input matrix | | ~n~ | ~int64_t~ | in | Number of columns of the input matrix |
| ~k~ | ~int64_t~ | in | Number of columns of the input matrix | | ~k~ | ~int64_t~ | in | Number of columns of the input matrix |
@ -68,8 +68,8 @@ int main() {
#+begin_src c :tangle (eval h_func) :comments org #+begin_src c :tangle (eval h_func) :comments org
qmckl_exit_code qmckl_dgemm ( qmckl_exit_code qmckl_dgemm (
const qmckl_context context, const qmckl_context context,
const bool TransA, const char TransA,
const bool TransB, const char TransB,
const int64_t m, const int64_t m,
const int64_t n, const int64_t n,
const int64_t k, const int64_t k,
@ -90,7 +90,7 @@ integer function qmckl_dgemm_f(context, TransA, TransB, &
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context), intent(in) :: context integer(qmckl_context), intent(in) :: context
logical*8 , intent(in) :: TransA, TransB character , intent(in) :: TransA, TransB
integer*8 , intent(in) :: m, n, k integer*8 , intent(in) :: m, n, k
double precision , intent(in) :: alpha, beta double precision , intent(in) :: alpha, beta
integer*8 , intent(in) :: lda integer*8 , intent(in) :: lda
@ -122,18 +122,18 @@ integer function qmckl_dgemm_f(context, TransA, TransB, &
return return
endif endif
if (LDA_2 /= m) then if (LDA <= 0) then
info = QMCKL_INVALID_ARG_9 info = QMCKL_INVALID_ARG_9
return return
endif endif
if (LDB_2 /= k) then if (LDB <= 0) then
info = QMCKL_INVALID_ARG_10 info = QMCKL_INVALID_ARG_11
return return
endif endif
if (LDC /= m) then if (LDC <= 0) then
info = QMCKL_INVALID_ARG_13 info = QMCKL_INVALID_ARG_14
return return
endif endif
@ -157,8 +157,8 @@ end function qmckl_dgemm_f
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
logical*8 , intent(in) , value :: TransA character , intent(in) , value :: TransA
logical*8 , intent(in) , value :: TransB character , intent(in) , value :: TransB
integer (c_int64_t) , intent(in) , value :: m integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n integer (c_int64_t) , intent(in) , value :: n
integer (c_int64_t) , intent(in) , value :: k integer (c_int64_t) , intent(in) , value :: k
@ -192,8 +192,8 @@ end function qmckl_dgemm_f
implicit none implicit none
integer (c_int64_t) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: context
logical*8 , intent(in) , value :: TransA character , intent(in) , value :: TransA
logical*8 , intent(in) , value :: TransB character , intent(in) , value :: TransB
integer (c_int64_t) , intent(in) , value :: m integer (c_int64_t) , intent(in) , value :: m
integer (c_int64_t) , intent(in) , value :: n integer (c_int64_t) , intent(in) , value :: n
integer (c_int64_t) , intent(in) , value :: k integer (c_int64_t) , intent(in) , value :: k
@ -221,11 +221,11 @@ integer(qmckl_exit_code) function test_qmckl_dgemm(context) bind(C)
double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:) double precision, allocatable :: A(:,:), B(:,:), C(:,:), D(:,:)
integer*8 :: m, n, k, LDA, LDB, LDC integer*8 :: m, n, k, LDA, LDB, LDC
integer*8 :: i,j,l integer*8 :: i,j,l
logical*8 :: TransA, TransB character :: TransA, TransB
double precision :: x, alpha, beta double precision :: x, alpha, beta
TransA = .False. TransA = 'N'
TransB = .False. TransB = 'N'
m = 1_8 m = 1_8
k = 4_8 k = 4_8
n = 6_8 n = 6_8
@ -400,7 +400,7 @@ subroutine adjugate2(A,LDA,B,LDB,na,det_l)
double precision :: C(2,2) double precision :: C(2,2)
call cofactor2(A,LDA,C,2,na,det_l) call cofactor2(A,LDA,C,2_8,na,det_l)
B(1,1) = C(1,1) B(1,1) = C(1,1)
B(2,1) = C(1,2) B(2,1) = C(1,2)
@ -419,7 +419,7 @@ subroutine adjugate3(a,LDA,B,LDB,na,det_l)
double precision :: C(4,3) double precision :: C(4,3)
call cofactor3(A,LDA,C,4,na,det_l) call cofactor3(A,LDA,C,4_8,na,det_l)
B(1,1) = C(1,1) B(1,1) = C(1,1)
B(1,2) = C(2,1) B(1,2) = C(2,1)
@ -443,7 +443,7 @@ subroutine adjugate4(a,LDA,B,LDB,na,det_l)
double precision :: C(4,4) double precision :: C(4,4)
call cofactor4(A,LDA,B,4,na,det_l) call cofactor4(A,LDA,B,4_8,na,det_l)
B(1,1) = C(1,1) B(1,1) = C(1,1)
B(1,2) = C(2,1) B(1,2) = C(2,1)
@ -474,7 +474,7 @@ subroutine adjugate5(A,LDA,B,LDB,na,det_l)
double precision :: C(8,5) double precision :: C(8,5)
call cofactor5(A,LDA,C,8,na,det_l) call cofactor5(A,LDA,C,8_8,na,det_l)
B(1,1) = C(1,1) B(1,1) = C(1,1)
B(1,2) = C(2,1) B(1,2) = C(2,1)
@ -526,7 +526,6 @@ subroutine cofactor3(a,LDA,b,LDB,na,det_l)
integer*8, intent(in) :: LDA, LDB integer*8, intent(in) :: LDA, LDB
integer*8, intent(in) :: na integer*8, intent(in) :: na
double precision, intent(inout) :: det_l double precision, intent(inout) :: det_l
double precision :: b(4,3)
integer :: i integer :: i
det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) & det_l = a(1,1)*(a(2,2)*a(3,3)-a(2,3)*a(3,2)) &
@ -554,7 +553,6 @@ subroutine cofactor4(a,LDA,b,LDB,na,det_l)
integer*8, intent(in) :: LDA, LDB integer*8, intent(in) :: LDA, LDB
integer*8, intent(in) :: na integer*8, intent(in) :: na
double precision, intent(inout) :: det_l double precision, intent(inout) :: det_l
double precision :: b(4,4)
integer :: i,j integer :: i,j
det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) & det_l = a(1,1)*(a(2,2)*(a(3,3)*a(4,4)-a(3,4)*a(4,3)) &
-a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) & -a(2,3)*(a(3,2)*a(4,4)-a(3,4)*a(4,2)) &
@ -598,7 +596,6 @@ subroutine cofactor5(A,LDA,B,LDB,na,det_l)
integer*8, intent(in) :: LDA, LDB integer*8, intent(in) :: LDA, LDB
integer*8, intent(in) :: na integer*8, intent(in) :: na
double precision, intent(inout) :: det_l double precision, intent(inout) :: det_l
double precision :: b(5,5)
integer :: i,j integer :: i,j
det_l = a(1,1)*(a(2,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*( & det_l = a(1,1)*(a(2,2)*(a(3,3)*(a(4,4)*a(5,5)-a(4,5)*a(5,4))-a(3,4)*( &
@ -824,10 +821,10 @@ end
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
subroutine adjugate_general(context, na, A, LDA, det_l) subroutine adjugate_general(context, na, A, LDA, B, LDB, det_l)
use qmckl use qmckl
implicit none implicit none
integer(qmckl_context) intent(in) :: context integer(qmckl_context), intent(in) :: context
double precision, intent(in) :: A (LDA,na) double precision, intent(in) :: A (LDA,na)
integer*8, intent(in) :: LDA integer*8, intent(in) :: LDA
double precision, intent(out) :: B (LDB,na) double precision, intent(out) :: B (LDB,na)

22
org/qmckl_determinant.org
View File

@ -1194,45 +1194,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent); rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient); rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num); rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context)); assert(qmckl_ao_basis_provided(context));
@ -1240,7 +1240,7 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]), (int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up MO data */ /* Set up MO data */

123
org/qmckl_distance.org
View File

@ -40,19 +40,21 @@ int main() {
\] \]
#+NAME: qmckl_distance_sq_args #+NAME: qmckl_distance_sq_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | |-----------+------------------+--------+-----------------------------------------------|
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | m | in | Number of points in the first set | | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | n | in | Number of points in the second set | | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | | ~m~ | ~int64_t~ | in | Number of points in the first set |
| int64_t | lda | in | Leading dimension of array ~A~ | | ~n~ | ~int64_t~ | in | Number of points in the second set |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | ldb | in | Leading dimension of array ~B~ | | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldc | in | Leading dimension of array ~C~ | | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Requirements Requirements:
- ~context~ is not ~QMCKL_NULL_CONTEXT~ - ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~ - ~m > 0~
@ -66,8 +68,6 @@ int main() {
- ~B~ is allocated with at least $3 \times n \times 8$ bytes - ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $m \times n \times 8$ bytes - ~C~ is allocated with at least $m \times n \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS: #+RESULTS:
@ -86,7 +86,6 @@ int main() {
const int64_t ldc ); const int64_t ldc );
#+end_src #+end_src
*** Source
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_distance_sq_f(context, transa, transb, m, n, & integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC) & A, LDA, B, LDB, C, LDC) &
@ -222,8 +221,6 @@ end function qmckl_distance_sq_f
This function is more efficient when ~A~ and ~B~ are This function is more efficient when ~A~ and ~B~ are
transposed. transposed.
** C interface :noexport:
#+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name")) #+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+RESULTS: #+RESULTS:
@ -284,7 +281,6 @@ end function qmckl_distance_sq_f
*** Test :noexport: *** Test :noexport:
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C) integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
use qmckl use qmckl
@ -441,17 +437,19 @@ end function test_qmckl_distance_sq
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_args #+NAME: qmckl_distance_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | |-----------+------------------+--------+-----------------------------------------------|
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | m | in | Number of points in the first set | | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | n | in | Number of points in the second set | | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | | ~m~ | ~int64_t~ | in | Number of points in the first set |
| int64_t | lda | in | Leading dimension of array ~A~ | | ~n~ | ~int64_t~ | in | Number of points in the second set |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | ldb | in | Leading dimension of array ~B~ | | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldc | in | Leading dimension of array ~C~ | | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
*** Requirements *** Requirements
@ -881,18 +879,20 @@ end function test_qmckl_dist
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 | | Variable | Type | In/Out | Description |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | |------------------------+------------------+--------+-----------------------------------------------|
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | m | in | Number of points in the first set | | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | n | in | Number of points in the second set | | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | | ~m~ | ~int64_t~ | in | Number of points in the first set |
| int64_t | lda | in | Leading dimension of array ~A~ | | ~n~ | ~int64_t~ | in | Number of points in the second set |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | ldb | in | Leading dimension of array ~B~ | | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| double | C[n][ldc] | out | Array containing the $m \times n$ matrix $C$ | | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldc | in | Leading dimension of array ~C~ | | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| double | rescale_factor_kappa | in | Factor for calculating rescaled distances | | ~C~ | ~double[n][ldc]~ | out | Array containing the $m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances |
*** Requirements *** Requirements
@ -1215,20 +1215,22 @@ end function qmckl_distance_rescaled_f
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_deriv_e_args #+NAME: qmckl_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| char | transa | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed | |------------------------+---------------------+--------+-------------------------------------------------------|
| char | transb | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | m | in | Number of points in the first set | | ~transa~ | ~char~ | in | Array ~A~ is ~'N'~: Normal, ~'T'~: Transposed |
| int64_t | n | in | Number of points in the second set | | ~transb~ | ~char~ | in | Array ~B~ is ~'N'~: Normal, ~'T'~: Transposed |
| double | A[][lda] | in | Array containing the $m \times 3$ matrix $A$ | | ~m~ | ~int64_t~ | in | Number of points in the first set |
| int64_t | lda | in | Leading dimension of array ~A~ | | ~n~ | ~int64_t~ | in | Number of points in the second set |
| double | B[][ldb] | in | Array containing the $n \times 3$ matrix $B$ | | ~A~ | ~double[][lda]~ | in | Array containing the $m \times 3$ matrix $A$ |
| int64_t | ldb | in | Leading dimension of array ~B~ | | ~lda~ | ~int64_t~ | in | Leading dimension of array ~A~ |
| double | C[4][n][ldc] | out | Array containing the $4 \times m \times n$ matrix $C$ | | ~B~ | ~double[][ldb]~ | in | Array containing the $n \times 3$ matrix $B$ |
| int64_t | ldc | in | Leading dimension of array ~C~ | | ~ldb~ | ~int64_t~ | in | Leading dimension of array ~B~ |
| double | rescale_factor_kappa | in | Factor for calculating rescaled distances derivatives | | ~C~ | ~double[4][n][ldc]~ | out | Array containing the $4 \times m \times n$ matrix $C$ |
| ~ldc~ | ~int64_t~ | in | Leading dimension of array ~C~ |
| ~rescale_factor_kappa~ | ~double~ | in | Factor for calculating rescaled distances derivatives |
*** Requirements Requirements:
- ~context~ is not ~QMCKL_NULL_CONTEXT~ - ~context~ is not ~QMCKL_NULL_CONTEXT~
- ~m > 0~ - ~m > 0~
@ -1242,8 +1244,6 @@ end function qmckl_distance_rescaled_f
- ~B~ is allocated with at least $3 \times n \times 8$ bytes - ~B~ is allocated with at least $3 \times n \times 8$ bytes
- ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes - ~C~ is allocated with at least $4 \times m \times n \times 8$ bytes
*** C header
#+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+CALL: generate_c_header(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS: #+RESULTS:
@ -1263,7 +1263,6 @@ end function qmckl_distance_rescaled_f
const double rescale_factor_kappa ); const double rescale_factor_kappa );
#+end_src #+end_src
*** Source
#+begin_src f90 :tangle (eval f) #+begin_src f90 :tangle (eval f)
integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, & integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, &
A, LDA, B, LDB, C, LDC, rescale_factor_kappa) & A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
@ -1450,13 +1449,9 @@ integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n
end function qmckl_distance_rescaled_deriv_e_f end function qmckl_distance_rescaled_deriv_e_f
#+end_src #+end_src
*** Performance
This function is more efficient when ~A~ and ~B~ are transposed. This function is more efficient when ~A~ and ~B~ are transposed.
** C interface :noexport: #+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,fname=get_value("Name"))
#+CALL: generate_c_interface(table=qmckl_distance_rescaled_deriv_e_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
#+RESULTS: #+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none #+begin_src f90 :tangle (eval f) :comments org :exports none
@ -1476,7 +1471,7 @@ end function qmckl_distance_rescaled_deriv_e_f
integer (c_int64_t) , intent(in) , value :: lda integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*) real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(4,ldc,n) real (c_double ) , intent(out) :: C(ldc,n,4)
integer (c_int64_t) , intent(in) , value :: ldc integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: rescale_factor_kappa real (c_double ) , intent(in) , value :: rescale_factor_kappa
@ -1508,7 +1503,7 @@ end function qmckl_distance_rescaled_deriv_e_f
integer (c_int64_t) , intent(in) , value :: lda integer (c_int64_t) , intent(in) , value :: lda
real (c_double ) , intent(in) :: B(ldb,*) real (c_double ) , intent(in) :: B(ldb,*)
integer (c_int64_t) , intent(in) , value :: ldb integer (c_int64_t) , intent(in) , value :: ldb
real (c_double ) , intent(out) :: C(4,ldc,n) real (c_double ) , intent(out) :: C(ldc,n,4)
integer (c_int64_t) , intent(in) , value :: ldc integer (c_int64_t) , intent(in) , value :: ldc
real (c_double ) , intent(in) , value :: rescale_factor_kappa real (c_double ) , intent(in) , value :: rescale_factor_kappa

122
org/qmckl_electron.org
View File

@ -68,6 +68,7 @@ int main() {
The following data stored in the context: The following data stored in the context:
| Variable | Type | Description |
|---------------------------+----------------------------+-------------------------------------------| |---------------------------+----------------------------+-------------------------------------------|
| ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data | | ~uninitialized~ | ~int32_t~ | Keeps bit set for uninitialized data |
| ~num~ | ~int64_t~ | Total number of electrons | | ~num~ | ~int64_t~ | Total number of electrons |
@ -83,6 +84,7 @@ int main() {
Computed data: Computed data:
| Variable | Type | Description |
|-------------------------------------+--------------------------------------+----------------------------------------------------------------------| |-------------------------------------+--------------------------------------+----------------------------------------------------------------------|
| ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances | | ~ee_distance~ | ~double[walk_num][num][num]~ | Electron-electron distances |
| ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~ee_distance_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
@ -976,11 +978,13 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
:END: :END:
#+NAME: qmckl_ee_distance_args #+NAME: qmckl_ee_distance_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |---------------+----------------------------------------+--------+-----------------------------|
| int64_t | walk_num | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[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_f(context, elec_num, walk_num, coord, ee_distance) & integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord, ee_distance) &
@ -1215,12 +1219,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
:END: :END:
#+NAME: qmckl_ee_distance_rescaled_args #+NAME: qmckl_ee_distance_rescaled_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |----------------------------------------+---------------------------+--------+--------------------------------------|
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | walk_num | in | Number of walkers | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| double | ee_distance[walk_num][elec_num][elec_num] | out | Electron-electron rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled 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, rescale_factor_kappa_ee, walk_num, & integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
@ -1459,12 +1465,14 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context
:END: :END:
#+NAME: qmckl_ee_distance_rescaled_deriv_e_args #+NAME: qmckl_ee_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |---------------------------+-------------------------------------------+--------+-------------------------------------------------|
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | walk_num | in | Number of walkers | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | coord[walk_num][3][elec_num] | in | Electron coordinates | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| double | ee_distance_deriv_e[walk_num][4][elec_num][elec_num] | out | Electron-electron rescaled distance derivatives | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~ee_distance_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | out | Electron-electron rescaled distance derivatives |
#+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_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, & integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
@ -1688,11 +1696,13 @@ qmckl_exit_code qmckl_provide_ee_potential(qmckl_context context)
:END: :END:
#+NAME: qmckl_ee_potential_args #+NAME: qmckl_ee_potential_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |---------------+----------------------------------------+--------+--------------------------------------|
| int64_t | walk_num | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron rescaled distances | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | ee_pot[walk_num] | out | Electron-electron potential | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~ee_pot~ | ~double[walk_num]~ | out | Electron-electron potential |
#+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_potential_f(context, elec_num, walk_num, & integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
@ -1897,13 +1907,15 @@ qmckl_exit_code qmckl_provide_en_distance(qmckl_context context)
:END: :END:
#+NAME: qmckl_en_distance_args #+NAME: qmckl_en_distance_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |---------------+----------------------------------------+--------+----------------------------|
| int64_t | nucl_num | in | Number of nuclei | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | walk_num | in | Number of walkers | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| double | en_distance[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances | | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance~ | ~double[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_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) & integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
@ -2171,14 +2183,16 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
:END: :END:
#+NAME: qmckl_en_distance_rescaled_args #+NAME: qmckl_en_distance_rescaled_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |---------------------------+----------------------------------------+--------+-----------------------------------|
| int64_t | nucl_num | in | Number of nuclei | | ~context~ | ~qmckl_context~ | in | Global state |
| double | rescale_factor_kappa_en | in | The factor for rescaled distances | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| int64_t | walk_num | in | Number of walkers | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | | ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| double | en_distance_rescaled_date[walk_num][nucl_num][elec_num] | out | Electron-nucleus distances | | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled~ | ~double[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, rescale_factor_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, &
@ -2457,14 +2471,16 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled_deriv_e(qmckl_context context
:END: :END:
#+NAME: qmckl_en_distance_rescaled_deriv_e_args #+NAME: qmckl_en_distance_rescaled_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |--------------------------------+-------------------------------------------+--------+---------------------------------------|
| int64_t | nucl_num | in | Number of nuclei | | ~context~ | ~qmckl_context~ | in | Global state |
| double | rescale_factor_kappa_en | in | The factor for rescaled distances | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| int64_t | walk_num | in | Number of walkers | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates | | ~rescale_factor_kappa_en~ | ~double~ | in | The factor for rescaled distances |
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| double | en_distance_rescaled_deriv_e_date[walk_num][4][nucl_num][elec_num] | out | Electron-nucleus distance derivatives | | ~elec_coord~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | out | Electron-nucleus distance derivatives |
#+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_deriv_e_f(context, elec_num, nucl_num, & integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
@ -2726,13 +2742,15 @@ qmckl_exit_code qmckl_provide_en_potential(qmckl_context context)
:END: :END:
#+NAME: qmckl_en_potential_args #+NAME: qmckl_en_potential_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | elec_num | in | Number of electrons | |---------------+----------------------------------------+--------+--------------------------------------|
| int64_t | nucl_num | in | Number of nucleii | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | walk_num | in | Number of walkers | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | charge[nucl_num] | in | charge of nucleus | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| double | en_distance[walk_num][nucl_num][elec_num] | in | Electron-electron rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| double | en_pot[walk_num] | out | Electron-electron potential | | ~charge~ | ~double[nucl_num]~ | in | charge of nucleus |
| ~en_distance~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-electron rescaled distances |
| ~en_pot~ | ~double[walk_num]~ | out | Electron-electron potential |
#+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_potential_f(context, elec_num, nucl_num, walk_num, & integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, &

348
org/qmckl_jastrow.org
View File

@ -77,50 +77,52 @@ int main() {
The following data stored in the context: The following data stored in the context:
#+NAME: qmckl_jastrow_args #+NAME: qmckl_jastrow_args
|------------+--------------------------------------------+-----+-------------------------------------------------------------------| | Variable | Type | In/Out | Description |
| ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data | |---------------------------+---------------------------------------+--------+-------------------------------------------------------------------|
| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients | | ~uninitialized~ | ~int32_t~ | in | Keeps bit set for uninitialized data |
| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients | | ~aord_num~ | ~int64_t~ | in | The number of a coeffecients |
| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients | | ~bord_num~ | ~int64_t~ | in | The number of b coeffecients |
| ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types | | ~cord_num~ | ~int64_t~ | in | The number of c coeffecients |
| ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii | | ~type_nucl_num~ | ~int64_t~ | in | Number of Nucleii types |
| ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nucleii |
| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients | | ~aord_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
| ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients | | ~bord_vector~ | ~double[bord_num + 1]~ | in | Order of b polynomial coefficients |
| ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part | | ~cord_vector~ | ~double[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
| ~uint64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part | | ~factor_ee~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron part |
| ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part | | ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part |
| ~uint64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part | | ~factor_en~ | ~double[walk_num]~ | out | Jastrow factor: electron-nucleus part |
| ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part | | ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part |
| ~uint64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part | | ~factor_een~ | ~double[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
| ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part |
| ~uint64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative | | ~factor_ee_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative |
| ~uint64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative | | ~factor_en_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
| ~uint64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative | | ~factor_een_deriv_e~ | ~double[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
computed data: computed data:
|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| | Variable | Type | In/Out | Description |
| ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients | |------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+-------------|
| ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients | | ~dim_cord_vect~ | ~int64_t~ | Number of unique C coefficients | |
| ~double~ | ~asymp_jasb[2]~ | Asymptotic component | | ~dim_cord_vect_date~ | ~uint64_t~ | Number of unique C coefficients | |
| ~uint64_t~ | ~asymp_jasb_date~ | Asymptotic component | | ~asymp_jasb~ | ~double[2]~ | Asymptotic component | |
| ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | | ~asymp_jasb_date~ | ~uint64_t~ | Asymptotic component | |
| ~uint64_t~ | ~cord_vect_full_date~ | Keep track of changes here | | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | |
| ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | | ~cord_vect_full_date~ | ~uint64_t~ | Keep track of changes here | |
| ~uint64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices | | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | |
| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | | ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | | ~tmp_c~ | ~double[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | | ~dtmp_c~ | ~double[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | |
| ~uint64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation | | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~double~ | ~een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | | ~een_rescaled_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~uint64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation | | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
| ~double~ | ~een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | | ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~uint64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation | | ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~double~ | ~een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | | ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
| ~uint64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation | | ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
For H2O we have the following data: For H2O we have the following data:
@ -1282,11 +1284,13 @@ qmckl_exit_code qmckl_provide_asymp_jasb(qmckl_context context)
:END: :END:
#+NAME: qmckl_asymp_jasb_args #+NAME: qmckl_asymp_jasb_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | bord_num | in | Number of electrons | |---------------------------+----------------------+--------+-----------------------------|
| double | bord_vector[bord_num + 1] | in | Number of walkers | | ~context~ | ~qmckl_context~ | in | Global state |
| double | rescale_factor_kappa_ee | in | Electron coordinates | | ~bord_num~ | ~int64_t~ | in | Number of electrons |
| double | asymp_jasb[2] | out | Electron-electron distances | | ~bord_vector~ | ~double[bord_num+1]~ | in | Number of walkers |
| ~rescale_factor_kappa_ee~ | ~double~ | in | Electron coordinates |
| ~asymp_jasb~ | ~double[2]~ | 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_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) & integer function qmckl_compute_asymp_jasb_f(context, bord_num, bord_vector, rescale_factor_kappa_ee, asymp_jasb) &
@ -1544,15 +1548,17 @@ qmckl_exit_code qmckl_provide_factor_ee(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_ee_args #+NAME: qmckl_factor_ee_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |------------------------+----------------------------------------+--------+-----------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | up_num | in | Number of alpha electrons | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | bord_num | in | Number of coefficients | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | bord_vector[bord_num + 1] | in | List of coefficients | | ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances | | ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| double | asymp_jasb[2] | in | Electron-electron distances | | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| double | factor_ee[walk_num] | out | Electron-electron distances | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee~ | ~double[walk_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_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, & integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, &
@ -1848,16 +1854,18 @@ qmckl_exit_code qmckl_provide_factor_ee_deriv_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_ee_deriv_e_args #+NAME: qmckl_factor_ee_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |--------------------------------+-------------------------------------------+--------+-----------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | up_num | in | Number of alpha electrons | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | bord_num | in | Number of coefficients | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | bord_vector[bord_num + 1] | in | List of coefficients | | ~up_num~ | ~int64_t~ | in | Number of alpha electrons |
| double | ee_distance_rescaled[walk_num][elec_num][elec_num] | in | Electron-electron distances | | ~bord_num~ | ~int64_t~ | in | Number of coefficients |
| double | ee_distance_rescaled_deriv_e[walk_num][4][elec_num][elec_num] | in | Electron-electron distances | | ~bord_vector~ | ~double[bord_num+1]~ | in | List of coefficients |
| double | asymp_jasb[2] | in | Electron-electron distances | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| double | factor_ee_deriv_e[walk_num][4][elec_num] | out | Electron-electron distances | | ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances |
| ~asymp_jasb~ | ~double[2]~ | in | Electron-electron distances |
| ~factor_ee_deriv_e~ | ~double[walk_num][4][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_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, & integer function qmckl_compute_factor_ee_deriv_e_f(context, walk_num, elec_num, up_num, bord_num, &
@ -2254,16 +2262,18 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_en_args #+NAME: qmckl_factor_en_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |------------------------+----------------------------------------+--------+----------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | nucl_num | in | Number of nucleii | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | type_nucl_num | in | Number of unique nuclei | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| int64_t | aord_num | in | Number of coefficients | | ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances | | ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| double | factor_en[walk_num] | out | Electron-nucleus jastrow | | ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & integer function qmckl_compute_factor_en_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
@ -2549,17 +2559,19 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_en_deriv_e_args #+NAME: qmckl_factor_en_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |--------------------------------+-------------------------------------------+--------+---------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | nucl_num | in | Number of nucleii | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | type_nucl_num | in | Number of unique nuclei | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| int64_t | type_nucl_vector[nucl_num] | in | IDs of unique nucleii | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| int64_t | aord_num | in | Number of coefficients | | ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei |
| double | aord_vector[aord_num + 1][type_nucl_num] | in | List of coefficients | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nucleii |
| double | en_distance_rescaled[walk_num][nucl_num][elec_num] | in | Electron-nucleus distances | | ~aord_num~ | ~int64_t~ | in | Number of coefficients |
| double | en_distance_rescaled_deriv_e[walk_num][4][nucl_num][elec_num] | in | Electron-nucleus distance derivatives | | ~aord_vector~ | ~double[aord_num+1][type_nucl_num]~ | in | List of coefficients |
| double | factor_en_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances |
| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][elec_num]~ | in | Electron-nucleus distance derivatives |
| ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, & integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num, nucl_num, type_nucl_num, &
@ -2949,13 +2961,15 @@ qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_rescaled_e_args #+NAME: qmckl_factor_een_rescaled_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |---------------------------+----------------------------------------------------+--------+--------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | cord_num | in | Order of polynomials | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | out | Electron-electron rescaled distances | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | out | Electron-electron rescaled 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_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & integer function qmckl_compute_een_rescaled_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
@ -3269,15 +3283,17 @@ qmckl_exit_code qmckl_provide_een_rescaled_e_deriv_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_rescaled_e_deriv_e_args #+NAME: qmckl_factor_een_rescaled_e_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |---------------------------+-------------------------------------------------------+--------+--------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | cord_num | in | Order of polynomials | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | coord_new[walk_num][3][elec_num] | in | Electron coordinates | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| double | ee_distance[walk_num][elec_num][elec_num] | in | Electron-electron distances | | ~rescale_factor_kappa_ee~ | ~double~ | in | Factor to rescale ee distances |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-electron distances | | ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | out | Electron-electron rescaled distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances |
| ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-electron distances |
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | out | Electron-electron rescaled 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_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, & integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f(context, walk_num, elec_num, cord_num, rescale_factor_kappa_ee, &
@ -3626,14 +3642,16 @@ qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_rescaled_n_args #+NAME: qmckl_factor_een_rescaled_n_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |---------------------------+----------------------------------------------------+--------+-------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | nucl_num | in | Number of atoms | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | cord_num | in | Order of polynomials | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | rescale_factor_kappa_en | in | Factor to rescale ee distances | | ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances | | ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled 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_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, & integer function qmckl_compute_een_rescaled_n_f(context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_kappa_en, &
@ -3930,17 +3948,19 @@ qmckl_exit_code qmckl_provide_een_rescaled_n_deriv_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_compute_factor_een_rescaled_n_deriv_e_args #+NAME: qmckl_compute_factor_een_rescaled_n_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |---------------------------+-------------------------------------------------------+--------+-------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | nucl_num | in | Number of atoms | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | cord_num | in | Order of polynomials | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| double | rescale_factor_kappa_en | in | Factor to rescale ee distances | | ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| double | coord_new[walk_num][3][elec_num] | in | Electron coordinates | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| double | coord[3][nucl_num] | in | Nuclear coordinates | | ~rescale_factor_kappa_en~ | ~double~ | in | Factor to rescale ee distances |
| double | en_distance[walk_num][elec_num][nucl_num] | in | Electron-nucleus distances | | ~coord_new~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus distances | | ~coord~ | ~double[3][nucl_num]~ | in | Nuclear coordinates |
| double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | out | Electron-nucleus rescaled distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus distances |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | out | Electron-nucleus rescaled 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_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, & integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f(context, walk_num, elec_num, nucl_num, &
@ -4409,9 +4429,11 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_dim_cord_vect_args #+NAME: qmckl_factor_dim_cord_vect_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | cord_num | in | Order of polynomials | |-----------------+-----------------+--------+-----------------------------------|
| int64_t | dim_cord_vect | out | dimension of cord_vect_full table | | ~context~ | ~qmckl_context~ | in | Global state |
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | out | dimension of cord_vect_full table |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) & integer function qmckl_compute_dim_cord_vect_f(context, cord_num, dim_cord_vect) &
@ -4496,13 +4518,15 @@ end function qmckl_compute_dim_cord_vect_f
:END: :END:
#+NAME: qmckl_factor_cord_vect_full_args #+NAME: qmckl_factor_cord_vect_full_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | nucl_num | in | Number of atoms | |--------------------+----------------------------------------+--------+------------------------------|
| int64_t | dim_cord_vect | in | dimension of cord full table | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | type_nucl_num | in | dimension of cord full table | | ~nucl_num~ | ~int64_t~ | in | Number of atoms |
| int64_t | type_nucl_vector[nucl_num] | in | dimension of cord full table | | ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table |
| double | cord_vector[dim_cord_vect][type_nucl_num] | in | dimension of cord full table | | ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table |
| double | cord_vect_full[dim_cord_vect][nucl_num] | out | Full list of coefficients | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table |
| ~cord_vector~ | ~double[dim_cord_vect][type_nucl_num]~ | in | dimension of cord full table |
| ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | out | Full list of coefficients |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, & integer function qmckl_compute_cord_vect_full_f(context, nucl_num, dim_cord_vect, type_nucl_num, &
@ -4599,10 +4623,12 @@ end function qmckl_compute_cord_vect_full_f
:END: :END:
#+NAME: qmckl_factor_lkpm_combined_index_args #+NAME: qmckl_factor_lkpm_combined_index_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | cord_num | in | Order of polynomials | |-----------------------+-----------------------------+--------+-------------------------------|
| int64_t | dim_cord_vect | in | dimension of cord full table | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | lpkm_combined_index[4][dim_cord_vect] | out | Full list of combined indices | | ~cord_num~ | ~int64_t~ | in | Order of polynomials |
| ~dim_cord_vect~ | ~int64_t~ | in | dimension of cord full table |
| ~lpkm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | out | Full list of combined indices |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, & integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord_vect, &
@ -4887,17 +4913,19 @@ qmckl_exit_code qmckl_provide_factor_een(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_args #+NAME: qmckl_factor_een_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |-----------------------+----------------------------------------------------+--------+--------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | nucl_num | in | Number of nucleii | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | cord_num | in | order of polynomials | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| int64_t | dim_cord_vect | in | dimension of full coefficient vector | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector | | ~cord_num~ | ~int64_t~ | in | order of polynomials |
| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices | | ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled | | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor | | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| double | factor_een[walk_num] | out | Electron-nucleus jastrow | | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
@ -5218,19 +5246,21 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
:END: :END:
#+NAME: qmckl_factor_een_deriv_e_args #+NAME: qmckl_factor_een_deriv_e_args
| qmckl_context | context | in | Global state | | Variable | Type | In/Out | Description |
| int64_t | walk_num | in | Number of walkers | |--------------------------+-------------------------------------------------------+--------+--------------------------------------|
| int64_t | elec_num | in | Number of electrons | | ~context~ | ~qmckl_context~ | in | Global state |
| int64_t | nucl_num | in | Number of nucleii | | ~walk_num~ | ~int64_t~ | in | Number of walkers |
| int64_t | cord_num | in | order of polynomials | | ~elec_num~ | ~int64_t~ | in | Number of electrons |
| int64_t | dim_cord_vect | in | dimension of full coefficient vector | | ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector | | ~cord_num~ | ~int64_t~ | in | order of polynomials |
| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices | | ~dim_cord_vect~ | ~int64_t~ | in | dimension of full coefficient vector |
| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled | | ~cord_vect_full~ | ~double[dim_cord_vect][nucl_num]~ | in | full coefficient vector |
| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor | | ~lkpm_combined_index~ | ~int64_t[4][dim_cord_vect]~ | in | combined indices |
| double | een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num] | in | Electron-nucleus rescaled | | ~een_rescaled_e~ | ~double[walk_num][elec_num][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| double | een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][elec_num][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| double | factor_een_deriv_e[walk_num][4][elec_num] | out | Electron-nucleus jastrow | | ~een_rescaled_e_deriv_e~ | ~double[walk_num][elec_num][4][elec_num][0:cord_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n_deriv_e~ | ~double[walk_num][elec_num][4][nucl_num][0:cord_num]~ | in | Electron-nucleus rescaled factor |
| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, & integer function qmckl_compute_factor_een_deriv_e_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &

23
org/qmckl_local_energy.org
View File

@ -625,45 +625,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent); rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient); rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num); rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context)); assert(qmckl_ao_basis_provided(context));
@ -671,7 +671,8 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up MO data */ /* Set up MO data */

23
org/qmckl_mo.org
View File

@ -761,45 +761,45 @@ rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index); rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num); rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num, nucl_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom); rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor); rc = qmckl_set_ao_basis_shell_factor (context, shell_factor, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num); rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index); rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index, chbrclf_shell_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_exponent (context, exponent); rc = qmckl_set_ao_basis_exponent (context, exponent, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_coefficient (context, coefficient); rc = qmckl_set_ao_basis_coefficient (context, coefficient, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(!qmckl_ao_basis_provided(context)); assert(!qmckl_ao_basis_provided(context));
rc = qmckl_set_ao_basis_prim_factor (context, prim_factor); rc = qmckl_set_ao_basis_prim_factor (context, prim_factor, chbrclf_prim_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num); rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_ao_basis_ao_factor (context, ao_factor); rc = qmckl_set_ao_basis_ao_factor (context, ao_factor, chbrclf_ao_num);
assert(rc == QMCKL_SUCCESS); assert(rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context)); assert(qmckl_ao_basis_provided(context));
@ -807,7 +807,8 @@ assert(qmckl_ao_basis_provided(context));
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num]; double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0])); rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
assert (rc == QMCKL_SUCCESS); assert (rc == QMCKL_SUCCESS);
/* Set up MO data */ /* Set up MO data */

1
org/table_of_contents
View File

@ -11,7 +11,6 @@ qmckl_local_energy.org
qmckl_memory.org qmckl_memory.org
qmckl_mo.org qmckl_mo.org
qmckl_numprec.org qmckl_numprec.org
qmckl_distance.org
qmckl_nucleus.org qmckl_nucleus.org
qmckl_sherman_morrison_woodbury.org qmckl_sherman_morrison_woodbury.org
qmckl_utils.org qmckl_utils.org

2
tools/lib.org
View File

@ -59,8 +59,6 @@ ctypeid_d = { '' : ''
, 'qmckl_exit_code' : 'integer(c_int32_t)' , 'qmckl_exit_code' : 'integer(c_int32_t)'
, 'integer' : 'integer(c_int32_t)' , 'integer' : 'integer(c_int32_t)'
, 'integer*8' : 'integer(c_int64_t)' , 'integer*8' : 'integer(c_int64_t)'
, 'integer' : 'integer(c_uint32_t)'
, 'integer*8' : 'integer(c_uint64_t)'
, 'real' : 'real(c_float)' , 'real' : 'real(c_float)'
, 'real*8' : 'real(c_double)' , 'real*8' : 'real(c_double)'
, 'character' : 'character(c_char)' , 'character' : 'character(c_char)'