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Optimize AOs
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org/qmckl_ao.org
123
org/qmckl_ao.org
@ -3040,11 +3040,11 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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integer(c_int64_t), intent(in), value :: context
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integer*8 :: n, ldv, j, i
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double precision :: X(3), R(3), Y(3), r2
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double precision :: X(3), R(3), Y(3), r2, z
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double precision, allocatable :: VGL(:,:), A(:)
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double precision :: epsilon
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epsilon = qmckl_get_numprec_epsilon(context)
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epsilon = 3.d0 * qmckl_get_numprec_epsilon(context)
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X = (/ 1.1 , 2.2 , 3.3 /)
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R = (/ 0.1 , 1.2 , -2.3 /)
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@ -3068,29 +3068,43 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
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do i=1,n
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test_qmckl_ao_gaussian_vgl = -11
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if (dabs(1.d0 - VGL(i,1) / (&
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dexp(-A(i) * r2) &
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)) > epsilon ) return
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z = dabs(1.d0 - VGL(i,1) / (dexp(-A(i) * r2)) )
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if ( z > epsilon ) then
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print *, z, epsilon
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return
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end if
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test_qmckl_ao_gaussian_vgl = -12
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if (dabs(1.d0 - VGL(i,2) / (&
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-2.d0 * A(i) * Y(1) * dexp(-A(i) * r2) &
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)) > epsilon ) return
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z = dabs(1.d0 - VGL(i,2) / (&
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-2.d0 * A(i) * Y(1) * dexp(-A(i) * r2) ))
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if ( z > epsilon ) then
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print *, z, epsilon
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return
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end if
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test_qmckl_ao_gaussian_vgl = -13
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if (dabs(1.d0 - VGL(i,3) / (&
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-2.d0 * A(i) * Y(2) * dexp(-A(i) * r2) &
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)) > epsilon ) return
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z = dabs(1.d0 - VGL(i,3) / (&
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-2.d0 * A(i) * Y(2) * dexp(-A(i) * r2) ))
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if ( z > epsilon ) then
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print *, z, epsilon
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return
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end if
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test_qmckl_ao_gaussian_vgl = -14
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if (dabs(1.d0 - VGL(i,4) / (&
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-2.d0 * A(i) * Y(3) * dexp(-A(i) * r2) &
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)) > epsilon ) return
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z = dabs(1.d0 - VGL(i,4) / (&
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-2.d0 * A(i) * Y(3) * dexp(-A(i) * r2) ))
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if ( z > epsilon ) then
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print *, z, epsilon
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return
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end if
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test_qmckl_ao_gaussian_vgl = -15
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if (dabs(1.d0 - VGL(i,5) / (&
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A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) &
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)) > epsilon ) return
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z = dabs(1.d0 - VGL(i,5) / (&
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A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) ))
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if ( z > epsilon ) then
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print *, z, epsilon
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return
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end if
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end do
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test_qmckl_ao_gaussian_vgl = 0
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@ -5423,16 +5437,16 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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const double s4 = s6_*z;
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const double s5 = s5_;
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const int64_t k = ao_index[ishell];
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double* __restrict__ const ao_vgl_1 = ao_vgl + ipoint*5*ao_num + k;
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const int32_t l = shell_ang_mom[ishell];
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const int32_t n = lstart[l+1]-lstart[l];
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const int64_t k = ao_index[ishell];
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double* __restrict__ const ao_vgl_1 = &(ao_vgl[ipoint*5*ao_num+k]);
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double* __restrict__ const ao_vgl_2 = &(ao_vgl_1[ ao_num]);
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double* __restrict__ const ao_vgl_3 = &(ao_vgl_1[2*ao_num]);
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double* __restrict__ const ao_vgl_4 = &(ao_vgl_1[3*ao_num]);
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double* __restrict__ const ao_vgl_5 = &(ao_vgl_1[4*ao_num]);
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double* __restrict__ const ao_vgl_2 = ao_vgl_1 + ao_num;
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double* __restrict__ const ao_vgl_3 = ao_vgl_1 + (ao_num<<1);
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double* __restrict__ const ao_vgl_4 = ao_vgl_1 + (ao_num<<1) + ao_num;
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double* __restrict__ const ao_vgl_5 = ao_vgl_1 + (ao_num<<2);
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double* __restrict__ poly_vgl_1;
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double* __restrict__ poly_vgl_2;
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@ -5440,23 +5454,43 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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double* __restrict__ poly_vgl_4;
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double* __restrict__ poly_vgl_5;
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if (nidx > 0) {
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const double* f = &(ao_factor[k]);
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const double* __restrict__ f = ao_factor + k;
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const int64_t idx = lstart[l];
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switch (nucleus_max_ang_mom[inucl]) {
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case 0:
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ao_vgl_1[0] = s1 * f[0];
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ao_vgl_2[0] = s2 * f[0];
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ao_vgl_3[0] = s3 * f[0];
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ao_vgl_4[0] = s4 * f[0];
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ao_vgl_5[0] = s5;
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break;
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case 1:
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poly_vgl_1 = &(poly_vgl_l1[0][idx]);
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poly_vgl_2 = &(poly_vgl_l1[1][idx]);
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poly_vgl_3 = &(poly_vgl_l1[2][idx]);
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poly_vgl_4 = &(poly_vgl_l1[3][idx]);
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for (int64_t il=0 ; il<n ; ++il) {
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break;
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case 2:
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poly_vgl_1 = &(poly_vgl_l2[0][idx]);
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poly_vgl_2 = &(poly_vgl_l2[1][idx]);
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poly_vgl_3 = &(poly_vgl_l2[2][idx]);
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poly_vgl_4 = &(poly_vgl_l2[3][idx]);
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break;
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default:
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poly_vgl_1 = &(poly_vgl[0][idx]);
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poly_vgl_2 = &(poly_vgl[1][idx]);
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poly_vgl_3 = &(poly_vgl[2][idx]);
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poly_vgl_4 = &(poly_vgl[3][idx]);
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}
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switch (n) {
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case(1):
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ao_vgl_1[0] = s1 * f[0];
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ao_vgl_2[0] = s2 * f[0];
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ao_vgl_3[0] = s3 * f[0];
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ao_vgl_4[0] = s4 * f[0];
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ao_vgl_5[0] = s5;
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break;
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case (3):
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (int il=0 ; il<3 ; ++il) {
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ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
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ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
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ao_vgl_3[il] = (poly_vgl_3[il] * s1 + poly_vgl_1[il] * s3) * f[il];
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@ -5467,44 +5501,37 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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poly_vgl_4[il] * s4 )) * f[il];
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}
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break;
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case 2:
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poly_vgl_1 = &(poly_vgl_l2[0][idx]);
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poly_vgl_2 = &(poly_vgl_l2[1][idx]);
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poly_vgl_3 = &(poly_vgl_l2[2][idx]);
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poly_vgl_4 = &(poly_vgl_l2[3][idx]);
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poly_vgl_5 = &(poly_vgl_l2[4][idx]);
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for (int64_t il=0 ; il<n ; ++il) {
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case(5):
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#ifdef HAVE_OPENMP
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#pragma omp simd
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#endif
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for (int il=0 ; il<5 ; ++il) {
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ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
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ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
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ao_vgl_3[il] = (poly_vgl_3[il] * s1 + poly_vgl_1[il] * s3) * f[il];
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ao_vgl_4[il] = (poly_vgl_4[il] * s1 + poly_vgl_1[il] * s4) * f[il];
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ao_vgl_5[il] = (poly_vgl_5[il] * s1 + poly_vgl_1[il] * s5 +
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ao_vgl_5[il] = (poly_vgl_1[il] * s5 +
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2.0*(poly_vgl_2[il] * s2 +
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poly_vgl_3[il] * s3 +
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poly_vgl_4[il] * s4 )) * f[il];
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}
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break;
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default:
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poly_vgl_1 = &(poly_vgl[0][idx]);
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poly_vgl_2 = &(poly_vgl[1][idx]);
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poly_vgl_3 = &(poly_vgl[2][idx]);
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poly_vgl_4 = &(poly_vgl[3][idx]);
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poly_vgl_5 = &(poly_vgl[4][idx]);
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for (int64_t il=0 ; il<n ; ++il) {
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#endif
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for (int il=0 ; il<n ; ++il) {
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ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
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ao_vgl_2[il] = (poly_vgl_2[il] * s1 + poly_vgl_1[il] * s2) * f[il];
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ao_vgl_3[il] = (poly_vgl_3[il] * s1 + poly_vgl_1[il] * s3) * f[il];
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ao_vgl_4[il] = (poly_vgl_4[il] * s1 + poly_vgl_1[il] * s4) * f[il];
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ao_vgl_5[il] = (poly_vgl_5[il] * s1 + poly_vgl_1[il] * s5 +
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ao_vgl_5[il] = (poly_vgl_1[il] * s5 +
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2.0*(poly_vgl_2[il] * s2 +
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poly_vgl_3[il] * s3 +
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poly_vgl_4[il] * s4 )) * f[il];
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}
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break;
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}
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} else {
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for (int64_t il=0 ; il<n ; ++il) {
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ao_vgl_1[il] = 0.0;
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