diff --git a/Makefile b/Makefile index e5ecc67..640448d 100644 --- a/Makefile +++ b/Makefile @@ -1,6 +1,6 @@ IRPF90 = irpf90 #-a -d FC = gfortran -FCFLAGS= -O2 -ffree-line-length-none -I . +FCFLAGS= -O2 -ffree-form -ffree-line-length-none -I . NINJA = ninja ARCHIVE= ar crs RANLIB = ranlib diff --git a/jastrow_input.irp.f b/jastrow_input.irp.f index 978ff36..5aa0093 100644 --- a/jastrow_input.irp.f +++ b/jastrow_input.irp.f @@ -20,7 +20,6 @@ BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ] ! Electron coordinates END_DOC call jast_elec_champ(nelec, elec_coord) - END_PROVIDER BEGIN_PROVIDER [ integer, nnuc ] @@ -47,7 +46,6 @@ BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ] ! Nuclei coordinates END_DOC call jast_nuc_champ(nnuc, nuc_coord) - END_PROVIDER BEGIN_PROVIDER [integer, naord] @@ -74,14 +72,14 @@ BEGIN_PROVIDER [integer, ncord] ncord = 5 END_PROVIDER -BEGIN_PROVIDER [integer, dim_cord_vect] +BEGIN_PROVIDER [integer, ndim_cord_vect] implicit none BEGIN_DOC ! Recomputes the length of the unique C coefficients END_DOC integer :: k, p, l, lmax - dim_cord_vect = 0 + ndim_cord_vect = 0 do p = 2, ncord do k = 0, p - 1 @@ -91,7 +89,7 @@ BEGIN_PROVIDER [integer, dim_cord_vect] lmax = p - k - 2 end if do l = iand(p - k, 1), lmax, 2 - dim_cord_vect = dim_cord_vect + 1 + ndim_cord_vect += 1 end do end do end do @@ -100,13 +98,12 @@ END_PROVIDER BEGIN_PROVIDER [double precision, aord_vect, (naord + 1, typenuc)] &BEGIN_PROVIDER [double precision, bord_vect, (nbord + 1)] -&BEGIN_PROVIDER [double precision, cord_vect, (dim_cord_vect, typenuc)] +&BEGIN_PROVIDER [double precision, cord_vect, (ndim_cord_vect, typenuc)] implicit none BEGIN_DOC ! Read Jastow coefficients from file END_DOC - call jast_pars_champ(naord, typenuc, aord_vect, nbord, bord_vect, dim_cord_vect, cord_vect) - + call jast_pars_champ(naord, typenuc, aord_vect, nbord, bord_vect, ndim_cord_vect, cord_vect) END_PROVIDER BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord, typenuc) ] diff --git a/jastrow_rescaledist.irp.f b/jastrow_rescaledist.irp.f index 076df1a..bac8ef8 100644 --- a/jastrow_rescaledist.irp.f +++ b/jastrow_rescaledist.irp.f @@ -197,7 +197,6 @@ BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncor do ii = 1, 4 rescale_een_n_deriv_e(ii, i, a, l) = & kappa_l * elnuc_dist_deriv_e(ii, i, a) - !print *, "pp", ii, i, a, elnuc_dist_deriv_e(ii, i, a) enddo ! \left(r''(x)+r'(x)^2\right) diff --git a/jastrow_transirp.f b/jastrow_transirp.f index 4f466b3..21ece0f 100644 --- a/jastrow_transirp.f +++ b/jastrow_transirp.f @@ -13,12 +13,12 @@ do j = 1, 3 do i = 1, nelec - elec_coord(i, j) = xold(j, i) + !elec_coord(i, j) = xold(j, i) + ! Temporarily set some values for testing without champ + elec_coord(i, j) = dble(i + j) * 0.1d0 end do end do - ! Temporarily set some values for the testing without champ - call random_number(elec_coord) end subroutine jast_elec_champ subroutine jast_nuc_champ(nnuc, xnuc_coord) @@ -36,19 +36,19 @@ do j = 1, 3 do i = 1, nnuc - xnuc_coord(i, j) = cent(j, i) + !xnuc_coord(i, j) = cent(j, i) + ! Temporarily set some values for testing without champ + xnuc_coord(i, j) = dble(i + j) * 0.01d0 end do end do - ! Temporarily set some values for the testing without champ - call random_number(xnuc_coord) end subroutine jast_nuc_champ - subroutine jast_pars_champ(naord, ntypenuc, aord_vect, nbord, bord_vect, - & ndim_cord_vect, cord_vect) + subroutine jast_pars_champ(naord, ntypenuc, aord_vect, nbord, + & bord_vect, ndim_cord_vect, cord_vect) ! This subroutine allows for a correct interfacing between ! the Jastrow IRPF90 files and the CHAMP variables - implicit real*8(a-h, o-z) + implicit real*4(a-h, o-z) ! This files must be included when compiling in CHAMP include 'vmc.h' include 'force.h' @@ -57,30 +57,30 @@ common/jaspar4/a4(MORDJ1,MCTYPE,MWF),norda,nordb,nordc ! Jastrow parameters - dimension aord_vect(naord+1, ntypenuc) - dimension bord_vect(nbord+1) - dimension cord_vect(ndim_cord_vect, ntypenuc) + double precision aord_vect(naord + 1, ntypenuc) + double precision bord_vect(nbord + 1) + double precision cord_vect(ndim_cord_vect, ntypenuc) do j = 1, ntypenuc - do i = 1, naord+1 - aord_vect(i, j) = a4(i, j, 1) + do i = 1, naord + 1 + !aord_vect(i, j) = a4(i, j, 1) + ! Temporarily set some values for testing without champ + aord_vect(i, j) = 1.0d0 end do end do - do i = 1, nbord+1 - bord_vect(i) = b(i, 1, 1) + do i = 1, nbord + 1 + !bord_vect(i) = b(i, 1, 1) + ! Temporarily set some values for testing without champ + bord_vect(i) = 0.5d0 end do do j = 1, ntypenuc do i = 1, ndim_cord_vect - cord_vect(i, j) = c(i, j, 1) + !cord_vect(i, j) = c(i, j, 1) + ! Temporarily set some values for testing without champ + cord_vect(i, j) = 1.0d0 end do end do - ! Temporarily set some values for the testing without champ - - call random_number(aord_vect) - call random_number(bord_vect) - call random_number(cord_vect) - print *, aord_vect end subroutine jast_pars_champ diff --git a/jastrow_transirp.o b/jastrow_transirp.o index e558c1f..160066d 100644 Binary files a/jastrow_transirp.o and b/jastrow_transirp.o differ