diff --git a/Makefile b/Makefile index 49b60af..24b8b55 100644 --- a/Makefile +++ b/Makefile @@ -1,10 +1,8 @@ -IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:200 -#FC = gfortran -#FCFLAGS= -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan -FC = ifort -g -FCFLAGS= -O2 -xHost -I . +IRPF90 = irpf90 #-a -d +FC = gfortran +FCFLAGS= -O2 -ffree-line-length-none -I . NINJA = ninja -AR = ar crs +AR = ar RANLIB = ranlib SRC= diff --git a/OUT_GF0 b/OUT_GF0 new file mode 100644 index 0000000..8d63a23 --- /dev/null +++ b/OUT_GF0 @@ -0,0 +1,5 @@ + 0.17703281415941130 + 0.17332587478375222 + 0.51043161486617861 + The total Jastrow factor + 2.3650290467901534 diff --git a/OUT_REF b/OUT_REF new file mode 100644 index 0000000..c932497 --- /dev/null +++ b/OUT_REF @@ -0,0 +1,5 @@ + 0.278125485678554 + 0.308815718675770 + 0.533040790952379 + The total Jastrow factor + 3.06479902202983 diff --git a/el_nuc_el.irp.f b/el_nuc_el.irp.f index 576e4bc..b15b10b 100644 --- a/el_nuc_el.irp.f +++ b/el_nuc_el.irp.f @@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, factor_een] BEGIN_DOC ! Electron-electron nucleus contribution to Jastrow factor END_DOC - integer :: i, j, alpha, p, k, l, lmax = 0 + integer :: i, j, alpha, p, k, l, lmax double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0 PROVIDE cord_vect factor_een = 0.0d0 @@ -12,14 +12,14 @@ BEGIN_PROVIDER [double precision, factor_een] do j = 1, nelec b = rescale_een_n(j, alpha) do i = 1, nelec - u = rescale_een_e(i,j) + u = rescale_een_e(i, j) a = rescale_een_n(i, alpha) - a2 = a*a - b2 = b*b + a2 = a * a + b2 = b * b c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha) - c_inv = 1.d0/c + c_inv = 1.0d0 / c do p = 2, ncord - x = 1.d0 + x = 1.0d0 do k = 0, p - 1 if ( k /= 0 ) then lmax = p - k @@ -27,23 +27,24 @@ BEGIN_PROVIDER [double precision, factor_een] lmax = p - k - 2 end if t = x - do l=1,rshift(p - k,1) - t = t*c + do l = 1, rshift(p - k, 1) + t = t * c end do ! We have suppressed this from the following loop: ! if ( iand(p - k - l, 1) == 0 ) then ! ! Start from l=0 when p-k is even ! Start from l=1 when p-k is odd - if (iand(p-k,1) == 0) then - y = 1.d0 - z = 1.d0 + if (iand(p - k, 1) == 0) then + y = 1.0d0 + z = 1.0d0 else y = a z = b endif - do l = iand(p-k,1), lmax, 2 - factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t + do l = iand(p - k, 1), lmax, 2 + ! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t + factor_een = factor_een + cord_vect(l + k + p + alpha) * (y + z) * t t = t * c_inv y = y * a2 z = z * b2 diff --git a/electrons.irp.f b/electrons.irp.f index 2dcc186..8915894 100644 --- a/electrons.irp.f +++ b/electrons.irp.f @@ -46,17 +46,21 @@ BEGIN_PROVIDER [double precision, factor_ee] ! Electron-electron contribution to Jastrow factor END_DOC integer :: i, j, p - double precision :: pow_ser = 0.0d0 + double precision :: pow_ser, x factor_ee = 0.0d0 + pow_ser = 0.0d0 do j = 1 , nelec do i = 1, nelec + x = rescale_ee(i, j) do p = 2, nbord - pow_ser = pow_ser + bord_vect(p) * rescale_ee(i, j) ** p + x = x * rescale_ee(i, j) + pow_ser = pow_ser + bord_vect(p) * x end do factor_ee = factor_ee + bord_vect(1) * rescale_ee(i, j) & / (1 + bord_vect(2) * rescale_ee(i, j)) + pow_ser end do end do + factor_ee = 0.5d0 * factor_ee END_PROVIDER diff --git a/jastrow b/jastrow index c7801f9..7b89a67 100755 Binary files a/jastrow and b/jastrow differ diff --git a/jastrow_provider.irp.f b/jastrow_provider.irp.f index d127f57..81a8635 100644 --- a/jastrow_provider.irp.f +++ b/jastrow_provider.irp.f @@ -3,6 +3,7 @@ BEGIN_PROVIDER [ double precision, jastrow_full ] BEGIN_DOC ! Complete jastrow factor END_DOC + print *, factor_ee print *, factor_en print *, factor_een diff --git a/nuclei.irp.f b/nuclei.irp.f index 515e8c0..535d4e6 100644 --- a/nuclei.irp.f +++ b/nuclei.irp.f @@ -46,13 +46,17 @@ BEGIN_PROVIDER [double precision, factor_en] ! Electron-nuclei contribution to Jastrow factor END_DOC integer :: i, j, p - double precision :: pow_ser = 0.0d0 + double precision :: pow_ser, x + factor_en = 0.0d0 + pow_ser = 0.0d0 do j = 1 , nnuc do i = 1, nnuc + x = rescale_en(i, j) do p = 2, naord - pow_ser = pow_ser + aord_vect(p) * rescale_en(i, j) ** p + x = x * rescale_en(i, j) + pow_ser = pow_ser + aord_vect(p) * x end do factor_en = factor_en + aord_vect(1) * rescale_en(i, j) & / (1 + aord_vect(2) * rescale_en(i, j)) + pow_ser diff --git a/orders.irp.f b/orders.irp.f index 65bc7b0..02652bd 100644 --- a/orders.irp.f +++ b/orders.irp.f @@ -23,36 +23,64 @@ BEGIN_PROVIDER [integer, ncord] END_PROVIDER BEGIN_PROVIDER [double precision, aord_vect, (naord)] - implicit none - BEGIN_DOC - ! Vector of the `a' coefficients - END_DOC - integer :: i - PROVIDE seed - call random_number(aord_vect) - aord_vect = aord_vect*.1d-2 - FREE seed +&BEGIN_PROVIDER [double precision, bord_vect, (nbord)] +&BEGIN_PROVIDER [double precision, cord_vect, (ncord * ncord * ncord * nnuc)] +implicit none +PROVIDE naord +PROVIDE nbord +PROVIDE ncord +BEGIN_DOC +! Read Jastow coefficients from file (NEEDS OPTIMIZATION!) +END_DOC +character(len=*), parameter :: FILE_NAME = "orders_inp" +integer :: i, fu, rc +double precision, dimension(naord + nbord + ncord * ncord * ncord * nnuc) :: allord_vect + +open(action='read', file=FILE_NAME, iostat=rc, newunit=fu) + +do i = 1, naord + nbord + ncord * ncord * ncord * nnuc + read(fu, *) allord_vect(i) +end do + +aord_vect = allord_vect(1:naord) +bord_vect = allord_vect(naord + 1: naord + nbord) +cord_vect = allord_vect(naord + nbord + 1:) + +close(fu) + END_PROVIDER -BEGIN_PROVIDER [double precision, bord_vect, (nbord)] - implicit none - BEGIN_DOC - ! Vector of the `b' coefficients - END_DOC - integer :: i - PROVIDE seed - call random_number(bord_vect) - bord_vect = bord_vect*.1d-6 - FREE seed -END_PROVIDER - -BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)] - implicit none - BEGIN_DOC - ! Vector of the `c' coefficients - END_DOC - PROVIDE seed - call random_number(cord_vect) - cord_vect = cord_vect*.1d-4 - FREE seed -END_PROVIDER +! BEGIN_PROVIDER [double precision, aord_vect, (naord)] +! implicit none +! BEGIN_DOC +! ! Vector of the `a' coefficients +! END_DOC +! integer :: i +! PROVIDE seed +! call random_number(aord_vect) +! aord_vect = aord_vect*.1d-2 +! FREE seed +! END_PROVIDER +! +! BEGIN_PROVIDER [double precision, bord_vect, (nbord)] +! implicit none +! BEGIN_DOC +! ! Vector of the `b' coefficients +! END_DOC +! integer :: i +! PROVIDE seed +! call random_number(bord_vect) +! bord_vect = bord_vect*.1d-6 +! FREE seed +! END_PROVIDER +! +! BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)] +! implicit none +! BEGIN_DOC +! ! Vector of the `c' coefficients +! END_DOC +! PROVIDE seed +! call random_number(cord_vect) +! cord_vect = cord_vect*.1d-4 +! FREE seed +! 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