diff --git a/Makefile b/Makefile index c22ab13..6ed9503 100644 --- a/Makefile +++ b/Makefile @@ -1,5 +1,5 @@ IRPF90 = irpf90 --codelet=jastrow_full:1000 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d -FC = ifort -xHost -g -mkl=sequential +FC = ifort -xHost -g -mkl=sequential FCFLAGS= -O2 -ffree-line-length-none -I . NINJA = ninja AR = ar diff --git a/deriv_num b/deriv_num index 3cf497a..39109ee 100755 Binary files a/deriv_num and b/deriv_num differ diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 660c2ad..73e500c 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -8,8 +8,8 @@ BEGIN_PROVIDER [ double precision, factor_een ] integer :: i, j, a, p, k, l, lmax, m, n double precision :: cn, accu2, accu -! factor_een = factor_een_blas -! return + factor_een = factor_een_blas + return factor_een = 0.0d0 @@ -51,6 +51,9 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] integer :: i, j, a, p, k, l, lmax, m, n double precision :: cn, accu, accu2, daccu(1:4), daccu2(1:4) + factor_een_deriv_e(1:4,1:nelec) = factor_een_deriv_e_blas(1:4,1:nelec) + return + factor_een_deriv_e(1:4,1:nelec) = 0.0d0 do p = 2, ncord @@ -76,14 +79,14 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ] accu = accu + & rescale_een_e(i,j,k) * & rescale_een_n(i,a,m) - accu2 = accu2 + & + accu2 = accu2 + & rescale_een_e(i,j,k) * & rescale_een_n(i,a,m+l) daccu(1:4) = daccu(1:4) + & - rescale_een_e_deriv_e(1:4,j,i,k) * & + rescale_een_e_deriv_e_t(1:4,i,j,k) * & rescale_een_n(i,a,m) daccu2(1:4) = daccu2(1:4) + & - rescale_een_e_deriv_e(1:4,j,i,k) * & + rescale_een_e_deriv_e_t(1:4,i,j,k) * & rescale_een_n(i,a,m+l) enddo diff --git a/el_nuc_el_blas.irp.f b/el_nuc_el_blas.irp.f index c867f19..fdf1c47 100644 --- a/el_nuc_el_blas.irp.f +++ b/el_nuc_el_blas.irp.f @@ -59,12 +59,12 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ] END_DOC integer :: i, j, a, p, k, l, lmax, m, n - double precision :: cn(nnuc), accu(4) + double precision :: cn(ncord), x double precision :: f(nnuc,0:ncord-2,0:ncord-2) double precision :: tmp_c(nelec,nnuc,0:ncord,0:ncord-1) double precision :: dtmp_c(4,nelec,nnuc,0:ncord,0:ncord-1) - factor_een_deriv_e_blas = 0.0d0 + factor_een_deriv_e_blas(1:4,1:nelec) = 0.0d0 ! r_{ij}^k . R_{ja}^l -> tmp_c_{ia}^{kl} do k=0,ncord-1 @@ -82,14 +82,15 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ] dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2)) enddo + do p = 2, ncord do k = 0, p - 1 - m = p-k - if (k > 0) then - lmax = m - else - lmax = m - 2 - endif + m = p-k + if (k > 0) then + lmax = m + else + lmax = m - 2 + endif n = shiftr(m,1) do l = iand(m, 1), lmax, 2 @@ -99,10 +100,24 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_blas, (4, nelec) ] enddo do a = 1, nnuc - do i=1,nelec - accu(1:4) = rescale_een_n(i,a,n) * dtmp_c(1:4,i,a,n+l,k) & - + rescale_een_n_deriv_e(1:4,i,a,n) * tmp_c(i,a,n+l,k) - factor_een_deriv_e_blas(1:4,i) = factor_een_deriv_e_blas(1:4,i) + accu(1:4) * cn(a) + do j=1,nelec + + factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (& + tmp_c(j,a,n,k) * rescale_een_n_deriv_e(1:4,j,a,n+l) + & + dtmp_c(1:4,j,a,n,k) * rescale_een_n(j,a,n+l) + & + dtmp_c(1:4,j,a,n+l,k) * rescale_een_n(j,a,n) + & + tmp_c(j,a,n+l,k)*rescale_een_n_deriv_e(1:4,j,a,n) & + ) * cn(a) + + factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + 2.d0*(& + dtmp_c(1,j,a,n ,k) * rescale_een_n_deriv_e(1,j,a,n+l) +& + dtmp_c(2,j,a,n ,k) * rescale_een_n_deriv_e(2,j,a,n+l) +& + dtmp_c(3,j,a,n ,k) * rescale_een_n_deriv_e(3,j,a,n+l) +& + dtmp_c(1,j,a,n+l,k) * rescale_een_n_deriv_e(1,j,a,n ) +& + dtmp_c(2,j,a,n+l,k) * rescale_een_n_deriv_e(2,j,a,n ) +& + dtmp_c(3,j,a,n+l,k) * rescale_een_n_deriv_e(3,j,a,n )& + )*cn(a) + enddo enddo n = n-1 diff --git a/jastrow b/jastrow index d9ec0a9..bc2fd37 100755 Binary files a/jastrow and b/jastrow differ diff --git a/rescale.irp.f b/rescale.irp.f index 125e5f2..73bc04e 100644 --- a/rescale.irp.f +++ b/rescale.irp.f @@ -279,6 +279,21 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco enddo END_PROVIDER +BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (4, nelec, nelec, 0:ncord)] + implicit none + BEGIN_DOC +! Transposed rescale_een_e_deriv_e + END_DOC + integer :: i,j,k,l + do l=0,ncord + do j=1,nelec + do i=1,nelec + rescale_een_e_deriv_e_t(1:4,j,i,l) = rescale_een_e_deriv_e(1:4,i,j,l) + enddo + enddo + enddo +END_PROVIDER + BEGIN_PROVIDER [double precision, elec_dist_deriv_e, (4, nelec, nelec)] BEGIN_DOC