qmckl_exit_code
@@ -1428,7 +1428,7 @@ the context.
Returns the array of values, gradients an Laplacian of primitive
basis functions evaluated at the current coordinates.
-See section 3.2.
+See section 3.2.
@@ -1441,7 +1441,7 @@ See section
3.2.
Returns the array of values, gradients an Laplacian of contracted shells
-evaluated at the current coordinates. See section 3.3.
+evaluated at the current coordinates. See section 3.3.
@@ -1455,7 +1455,7 @@ evaluated at the current coordinates. See section
3.3.
Returns the array of values, gradients an Laplacian of the atomic orbitals
evaluated at the current coordinates.
-See section 5.
+See section 5.
@@ -1474,12 +1474,12 @@ Uses the give array to compute the VGL.
-
3 Radial part
+
+
3 Radial part
-
-
3.1 General functions for Gaussian basis functions
+
+
3.1 General functions for Gaussian basis functions
qmckl_ao_gaussian_vgl computes the values, gradients and
@@ -1650,10 +1650,10 @@ Requirements:
-
-
3.2 Computation of primitives
+
+
3.2 Computation of primitives
-
+
@@ -1812,10 +1812,10 @@ Requirements:
-
-
3.3 Computation of shells
+
+
3.3 Computation of shells
-
+
@@ -2067,8 +2067,8 @@ Requirements:
-
-
4 Polynomial part
+
+
4 Polynomial part
Going from the atomic basis set to AOs implies a systematic
@@ -2088,8 +2088,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
\end{eqnarray}
-
-
4.1 General functions for Powers of \(x-X_i\)
+
+
4.1 General functions for Powers of \(x-X_i\)
The qmckl_ao_power function computes all the powers of the n
@@ -2101,7 +2101,7 @@ the \(n\) points:
\[ P_{ik} = X_i^k \]
-
+
@@ -2239,8 +2239,8 @@ Requirements:
-
-
4.2 General functions for Value, Gradient and Laplacian of a polynomial
+
+
4.2 General functions for Value, Gradient and Laplacian of a polynomial
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
@@ -2285,7 +2285,7 @@ Laplacians at a given point in space, of all polynomials with an
angular momentum up to lmax.
-
+
@@ -2441,7 +2441,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#else
return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
-#endif
+#endif
}
@@ -2633,7 +2633,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
#else
return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
-#endif
+#endif
}
@@ -2712,7 +2712,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
VGL(4,4) = 1.d0
n=4
- else
+ else
VGL(1,1) = 1.d0
VGL(1,2:5) = 0.d0
l(1:3,1) = 0
@@ -2795,7 +2795,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
VGL[0 ] = 1.0;
VGL[ldv ] = 0.0;
VGL[ldv<<1 ] = 0.0;
- VGL[(ldv<<2)-1] = 0.0;
+ VGL[(ldv<<1)+ldv] = 0.0;
VGL[ldv<<2 ] = 0.0;
m=1;
break;
@@ -2812,7 +2812,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
} else {
- int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+3*ldl};
+ int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+ldl+(ldl<<1)};
l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
@@ -2836,7 +2836,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
double* const vgl1 = VGL;
double* const vgl2 = VGL + ldv;
double* const vgl3 = VGL + (ldv << 1);
- double* const vgl4 = VGL + 3*ldv;
+ double* const vgl4 = VGL + ldv + (ldv << 1);
double* const vgl5 = VGL + (ldv << 2);
for (int32_t k=0 ; k<4 ; ++k) {
@@ -2860,7 +2860,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
{
if (ldv < 10) return QMCKL_INVALID_ARG_9;
if (ldl == 3) {
- const int32_t ltmp[30] = {0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1,
+ const int32_t ltmp[30] = {0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1,
2, 0, 0, 1, 1, 0, 1, 0, 1, 0, 2, 0,
0, 1, 1, 0, 0, 2};
for (int i=0 ; i<30 ; ++i)
@@ -2875,7 +2875,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
- l[3][0] = 0; l[3][1] = 0; l[3][2] = 1;
+ l[3][0] = 0; l[3][1] = 0; l[3][2] = 1;
l[4][0] = 2; l[4][1] = 0; l[4][2] = 0;
l[5][0] = 1; l[5][1] = 1; l[5][2] = 0;
l[6][0] = 1; l[6][1] = 0; l[6][2] = 1;
@@ -2884,8 +2884,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
l[9][0] = 0; l[9][1] = 0; l[9][2] = 2;
}
- const double Y[3] = { X[0]-R[0],
- X[1]-R[1],
+ const double Y[3] = { X[0]-R[0],
+ X[1]-R[1],
X[2]-R[2] };
if (ldv == 50) {
@@ -2933,34 +2933,29 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
vgl5[3] = 0.0; vgl5[4] = 2.0; vgl5[5] = 0.0;
vgl5[6] = 0.0; vgl5[7] = 2.0; vgl5[8] = 0.0;
vgl5[9] = 2.0;
- }
+ }
m=10;
break;
}
- /*
- case 3:
- {
- if (ldv < 20) return QMCKL_INVALID_ARG_9;
- }
- */
- default:
+ default:
{
const int32_t size_max = (lmax+1)*(lmax+2)*(lmax+3)/6;
if (ldv < size_max) return QMCKL_INVALID_ARG_9;
double* const vgl1 = VGL;
double* const vgl2 = VGL + ldv;
- double* const vgl3 = VGL + (ldv << 1);
- double* const vgl4 = VGL + 3*ldv;
- double* const vgl5 = VGL + (ldv << 2);
+ double* const vgl3 = VGL + (ldv<<1);
+ double* const vgl4 = VGL + ldv + (ldv<<1);
+ double* const vgl5 = VGL + (ldv<<2);
- const double Y[3] = { X[0]-R[0],
- X[1]-R[1],
+ const double Y[3] = { X[0]-R[0],
+ X[1]-R[1],
X[2]-R[2] };
+ assert(size_max > lmax+3);
double pows[3][size_max];
- for (int32_t i=0 ; i<=2 ; ++i) {
+ for (int32_t i=0 ; i<3 ; ++i) {
pows[0][i] = 1.0;
pows[1][i] = 1.0;
pows[2][i] = 1.0;
@@ -2972,9 +2967,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
pows[2][i] = pows[2][i-1] * Y[2];
}
- int32_t* l[24];
+ int32_t* l[size_max];
for (int32_t i=0 ; i<size_max ; ++i) {
- l[i] = L + i*ldl;
+ l[i] = &(L[i*ldl]);
}
for (int32_t i=0 ; i<4 ; ++i) {
@@ -3011,7 +3006,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
double db = dd-da;
for (int32_t b=d-a ; b>=0 ; --b) {
- const int32_t c = d - a - b;
+ const int32_t c = d - a - b;
const double dc = dd - da - db;
double xy = pows[0][a+2] * pows[1][b+2];
@@ -3054,15 +3049,15 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
-
-
5 Combining radial and polynomial parts
+
+
5 Combining radial and polynomial parts
-
-
5.1 Unoptimized version
+
+
5.1 Unoptimized version
-
+
@@ -3255,9 +3250,9 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
e_coord(2) = coord(ipoint,2)
e_coord(3) = coord(ipoint,3)
do inucl=1,nucl_num
- n_coord(1) = nucl_coord(inucl,1)
- n_coord(2) = nucl_coord(inucl,2)
- n_coord(3) = nucl_coord(inucl,3)
+ n_coord(1) = nucl_coord(inucl,1)
+ n_coord(2) = nucl_coord(inucl,2)
+ n_coord(3) = nucl_coord(inucl,3)
! Test if the point is in the range of the nucleus
x = e_coord(1) - n_coord(1)
@@ -3270,7 +3265,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
cycle
end if
- ! Compute polynomials
+ ! Compute polynomials
info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
poly_vgl, 5_8)
@@ -3327,10 +3322,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
-
-
5.2 HPC version
+
+
5.2 HPC version
-
+
@@ -3488,8 +3483,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
-
-
5.3 Interfaces
+
+
5.3 Interfaces
qmckl_exit_code qmckl_compute_ao_vgl_doc (
@@ -3511,7 +3506,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
-
qmckl_exit_code qmckl_compute_ao_vgl_hpc (
+qmckl_exit_code qmckl_compute_ao_vgl_hpc_gaussian (
const qmckl_context context,
const int64_t ao_num,
const int64_t shell_num,
@@ -3539,7 +3534,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
Author: TREX CoE
-
Created: 2022-02-18 Fri 00:57
+
Created: 2022-02-19 Sat 18:26
Validate
diff --git a/qmckl_blas.html b/qmckl_blas.html
index b10f0ef..3f95b75 100644
--- a/qmckl_blas.html
+++ b/qmckl_blas.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
BLAS functions
@@ -333,34 +333,34 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Data types
+
+
1 Data types
-
-
1.1 Vector
+
+
1.1 Vector
@@ -483,8 +483,8 @@ Allocates a new vector. If the allocation failed the size is zero.
-
-
1.2 Matrix
+
+
1.2 Matrix
@@ -604,8 +604,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
-
-
1.3 Tensor
+
+
1.3 Tensor
@@ -741,16 +741,16 @@ is zero.
-
-
1.4 Reshaping
+
+
1.4 Reshaping
Reshaping occurs in-place and the pointer to the data is copied.
-
-
1.4.1 Vector -> Matrix
+
+
1.4.1 Vector -> Matrix
qmckl_matrix
@@ -786,8 +786,8 @@ Reshapes a vector into a matrix.
-
-
1.4.2 Vector -> Tensor
+
+
1.4.2 Vector -> Tensor
qmckl_tensor
@@ -825,8 +825,8 @@ Reshapes a vector into a tensor.
-
-
1.4.3 Matrix -> Vector
+
+
1.4.3 Matrix -> Vector
qmckl_vector
@@ -854,8 +854,8 @@ Reshapes a matrix into a vector.
-
-
1.4.4 Matrix -> Tensor
+
+
1.4.4 Matrix -> Tensor
qmckl_tensor
@@ -893,8 +893,8 @@ Reshapes a matrix into a tensor.
-
-
1.4.5 Tensor -> Vector
+
+
1.4.5 Tensor -> Vector
qmckl_vector
@@ -927,8 +927,8 @@ Reshapes a tensor into a vector.
-
-
1.4.6 Tensor -> Matrix
+
+
1.4.6 Tensor -> Matrix
qmckl_matrix
@@ -969,8 +969,8 @@ Reshapes a tensor into a vector.
-
-
1.5 Access macros
+
+
1.5 Access macros
#define qmckl_vec(v, i) v.data[i]
@@ -984,8 +984,8 @@ Reshapes a tensor into a vector.
-
-
1.6 Copy to/from to double*
+
+
1.6 Copy to/from to double*
qmckl_exit_code
@@ -1191,8 +1191,8 @@ Converts a matrix to a double*.
-
-
1.7 Tests
+
+
1.7 Tests
{
@@ -1230,12 +1230,12 @@ Converts a matrix to a double*.
-
-
2 Matrix operations
+
+
2 Matrix operations
-
-
2.1 qmckl_dgemm
+
+
2.1 qmckl_dgemm
Matrix multiplication:
@@ -1247,7 +1247,7 @@ Matrix multiplication:
\]
-
+
@@ -1467,8 +1467,8 @@ Requirements:
-
-
2.2 qmckl_matmul
+
+
2.2 qmckl_matmul
Matrix multiplication:
@@ -1480,7 +1480,7 @@ Matrix multiplication:
\]
-
+
@@ -1713,8 +1713,8 @@ Matrix multiplication:
-
-
2.3 qmckl_adjugate
+
+
2.3 qmckl_adjugate
Given a matrix \(\mathbf{A}\), the adjugate matrix
@@ -1732,7 +1732,7 @@ of \(\mathbf{A}\).
See also: https://en.wikipedia.org/wiki/Adjugate_matrix
-
+
@@ -1985,8 +1985,8 @@ determinant with the inverse:
-
-
2.4 qmckl_transpose
+
+
2.4 qmckl_transpose
Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
@@ -2086,8 +2086,8 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
-
-
2.4.1 Test
+
+
2.4.1 Test
{
@@ -2121,7 +2121,7 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
Author: TREX CoE
-
Created: 2022-02-18 Fri 00:57
+
Created: 2022-02-19 Sat 18:26
Validate
diff --git a/qmckl_context.html b/qmckl_context.html
index 6f3b4d2..fa8b387 100644
--- a/qmckl_context.html
+++ b/qmckl_context.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Context
@@ -311,21 +311,21 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Context handling
+
+
1 Context handling
The context variable is a handle for the state of the library,
@@ -338,7 +338,7 @@ A value of QMCKL_NULL_CONTEXT for the context is equivalent to a
-
typedef int64_t qmckl_context ;
+typedef int64_t qmckl_context ;
#define QMCKL_NULL_CONTEXT (qmckl_context) 0
@@ -356,8 +356,8 @@ and
ctx is a
qmckl_context_struct* pointer.
-
-
1.1 Data structure
+
-
-
1.2 Creation
+
+
1.2 Creation
To create a new context, qmckl_context_create() should be used.
@@ -533,8 +533,8 @@ To create a new context, qmckl_context_create() should be used.
-
-
1.3 Locking
+
+
1.3 Locking
For thread safety, the context may be locked/unlocked. The lock is
@@ -579,8 +579,8 @@ number of times the thread has locked it is saved in the
-
-
1.4 TODO Copy
+
+
1.4 TODO Copy
qmckl_context_copy makes a deep copy of a context. It returns
@@ -628,8 +628,8 @@ number of times the thread has locked it is saved in the
-
-
1.5 Destroy
+
+
1.5 Destroy
The context is destroyed with qmckl_context_destroy, leaving the ancestors untouched.
@@ -683,7 +683,7 @@ It frees the context, and returns the previous context.
Author: TREX CoE
-
Created: 2022-02-18 Fri 00:57
+
Created: 2022-02-19 Sat 18:26
Validate
diff --git a/qmckl_determinant.html b/qmckl_determinant.html
index cacf4d6..34355bd 100644
--- a/qmckl_determinant.html
+++ b/qmckl_determinant.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Slater Determinant
@@ -311,32 +311,32 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Context
+
+
1 Context
The following arrays are stored in the context:
@@ -528,8 +528,8 @@ Computed data:
-
-
1.1 Data structure
+
+
1.1 Data structure
typedef struct qmckl_determinant_struct {
@@ -598,8 +598,8 @@ this mechanism.
-
-
1.2 Access functions
+
+
1.2 Access functions
When all the data for the slater determinants have been provided, the following
@@ -613,8 +613,8 @@ function returns true.
-
-
1.3 Initialization functions
+
+
1.3 Initialization functions
To set the basis set, all the following functions need to be
@@ -638,24 +638,24 @@ computed to accelerate the calculations.
-
-
1.4 Fortran Interfaces
+
+
1.4 Fortran Interfaces
-
-
-
2 Computation
+
+
2 Computation
-
-
2.1 Determinant matrix
+
+
2.1 Determinant matrix
-
-
2.1.1 Get
+
+
2.1.1 Get
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha);
@@ -665,14 +665,14 @@ computed to accelerate the calculations.
-
-
2.1.2 Provide
+
+
2.1.2 Provide
-
-
2.1.3 Compute alpha
+
+
2.1.3 Compute alpha
-
+
@@ -846,10 +846,10 @@ computed to accelerate the calculations.
-
-
2.1.4 Compute beta
+
+
2.1.4 Compute beta
-
+
@@ -1023,18 +1023,18 @@ computed to accelerate the calculations.
-
-
2.1.5 Test
+
+
2.1.5 Test
-
2.2 Inverse of Determinant matrix
+
+
2.2 Inverse of Determinant matrix
-
-
2.2.1 Get
+
+
2.2.1 Get
qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha);
@@ -1048,14 +1048,14 @@ computed to accelerate the calculations.
-
-
2.2.2 Provide
+
+
2.2.2 Provide
-
-
2.2.3 Compute alpha
+
+
2.2.3 Compute alpha
-
+
@@ -1217,10 +1217,10 @@ computed to accelerate the calculations.
-
-
2.2.4 Compute beta
+
+
2.2.4 Compute beta
-
+
@@ -1387,7 +1387,7 @@ computed to accelerate the calculations.
Author: TREX CoE
-
Created: 2022-02-18 Fri 00:57
+
Created: 2022-02-19 Sat 18:26
Validate
diff --git a/qmckl_distance.html b/qmckl_distance.html
index 6cbc8d1..501e429 100644
--- a/qmckl_distance.html
+++ b/qmckl_distance.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Inter-particle distances
@@ -333,54 +333,54 @@ for the JavaScript code in this tag.
Table of Contents
-
-
1 Squared distance
+
+
1 Squared distance
-
-
1.1 qmckl_distance_sq
+
+
1.1 qmckl_distance_sq
qmckl_distance_sq computes the matrix of the squared distances
@@ -393,7 +393,7 @@ between all pairs of points in two sets, one point within each set:
\]
-
+
@@ -659,8 +659,8 @@ Requirements:
-
-
1.1.1 Performance
+
+
1.1.1 Performance
This function is more efficient when A and B are
@@ -670,12 +670,12 @@ transposed.
-
2 Distance
+
+
2 Distance
-
-
2.1 qmckl_distance
+
+
2.1 qmckl_distance
qmckl_distance computes the matrix of the distances between all
@@ -693,7 +693,7 @@ If the input array is normal ('N'), the xyz coordinates are in
the leading dimension: [n][3] in C and (3,n) in Fortran.
-
+
@@ -794,8 +794,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
2.1.1 Requirements
+
+
2.1.1 Requirements
context is not QMCKL_NULL_CONTEXT[n][3] in C and (3,n) in Fortra
-
-
2.1.2 C header
+
+
2.1.2 C header
qmckl_exit_code qmckl_distance (
@@ -834,8 +834,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
2.1.3 Source
+
+
2.1.3 Source
integer function qmckl_distance_f(context, transa, transb, m, n, &
@@ -1002,8 +1002,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
2.1.4 Performance
+
+
2.1.4 Performance
This function is more efficient when A and B are transposed.
@@ -1013,12 +1013,12 @@ This function is more efficient when A and B are trans
-
-
3 Rescaled Distance
+
+
3 Rescaled Distance
-
-
3.1 qmckl_distance_rescaled
+
+
3.1 qmckl_distance_rescaled
qmckl_distance_rescaled computes the matrix of the rescaled distances between all
@@ -1036,7 +1036,7 @@ If the input array is normal ('N'), the xyz coordinates are in
the leading dimension: [n][3] in C and (3,n) in Fortran.
-
+
@@ -1144,8 +1144,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
3.1.1 Requirements
+
+
3.1.1 Requirements
context is not QMCKL_NULL_CONTEXT[n][3] in C and (3,n) in Fortra
-
-
3.1.2 C header
+
+
3.1.2 C header
qmckl_exit_code qmckl_distance_rescaled (
@@ -1185,8 +1185,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
-
-
3.1.3 Source
+
+
3.1.3 Source
integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
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3.1.4 Performance
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3.1.4 Performance
This function is more efficient when A and B are transposed.
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4 Rescaled Distance Derivatives
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4 Rescaled Distance Derivatives
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4.1 qmckl_distance_rescaled_deriv_e
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4.1 qmckl_distance_rescaled_deriv_e
qmckl_distance_rescaled_deriv_e computes the matrix of the gradient and laplacian of the
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the leading dimension: [n][3] in C and (3,n) in Fortran.
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@@ -1776,7 +1776,7 @@ This function is more efficient when A and B are trans
Author: TREX CoE
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Created: 2022-02-18 Fri 00:57
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Created: 2022-02-19 Sat 18:26
Validate
diff --git a/qmckl_electron.html b/qmckl_electron.html
index 6dc0bce..210e801 100644
--- a/qmckl_electron.html
+++ b/qmckl_electron.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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Electrons
@@ -333,88 +333,88 @@ for the JavaScript code in this tag.
Table of Contents
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1 Context
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1 Context
The following data stored in the context:
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1.1 Data structure
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1.1 Data structure
typedef struct qmckl_electron_struct {
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1.2 Access functions
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1.2 Access functions
Access functions return QMCKL_SUCCESS when the data has been
@@ -720,12 +720,12 @@ contains the requested data. Otherwise, this variable is untouched.
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1.2.1 Number of electrons
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1.2.1 Number of electrons
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1.2.2 Number of walkers
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1.2.2 Number of walkers
A walker is a set of electron coordinates that are arguments of
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1.2.3 Scaling factors Kappa
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1.2.3 Scaling factors Kappa
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1.2.4 Electron coordinates
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1.2.4 Electron coordinates
Returns the current electron coordinates. The pointer is assumed
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1.3 Initialization functions
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1.3 Initialization functions
To set the data relative to the electrons in the context, the
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1.4 Test
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1.4 Test
/* Reference input data */
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2 Computation
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2 Computation
The computed data is stored in the context so that it can be reused
@@ -1006,12 +1006,12 @@ current date is stored.
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2.1 Electron-electron distances
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2.1 Electron-electron distances
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2.1.1 Get
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2.1.1 Get
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
@@ -1020,10 +1020,10 @@ current date is stored.
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2.1.2 Compute
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2.1.2 Compute
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2.1.3 Test
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2.1.3 Test
assert(qmckl_electron_provided(context));
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2.2 Electron-electron rescaled distances
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2.2 Electron-electron rescaled distances