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87 lines
3.0 KiB
Fortran
87 lines
3.0 KiB
Fortran
subroutine jast_elec_champ(nelec, elec_coord)
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! This subroutine allows for a correct interfacing between
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! the Jastrow IRPF90 files and the CHAMP variables
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implicit real*8(a-h, o-z)
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! This files must be included when compiling in CHAMP
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include 'vmc.h'
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include 'force.h'
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! This common blocks are defined in CHAMP
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common /config/ xold(3, MELEC), xnew(3, MELEC), vold(3, MELEC)
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! Electron coordinates
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dimension elec_coord(nelec, 3)
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do j = 1, 3
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do i = 1, nelec
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!elec_coord(i, j) = xold(j, i)
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! Temporarily set some values for testing without champ
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elec_coord(i, j) = dble(i + j) * 0.1d0
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end do
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end do
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end subroutine jast_elec_champ
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subroutine jast_nuc_champ(nnuc, xnuc_coord)
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! This subroutine allows for a correct interfacing between
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! the Jastrow IRPF90 files and the CHAMP variables
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implicit real*8(a-h, o-z)
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! This files must be included when compiling in CHAMP
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include 'vmc.h'
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include 'force.h'
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! This common blocks are defined in CHAMP
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common/atom/znuc(MCTYPE), cent(3, MCENT), pecent
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! Nuclear coordinates
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dimension xnuc_coord(nnuc, 3)
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do j = 1, 3
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do i = 1, nnuc
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!xnuc_coord(i, j) = cent(j, i)
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! Temporarily set some values for testing without champ
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xnuc_coord(i, j) = dble(i + j) * 0.01d0
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end do
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end do
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end subroutine jast_nuc_champ
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subroutine jast_pars_champ(naord, ntypenuc, aord_vect, nbord,
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& bord_vect, ndim_cord_vect, cord_vect)
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! This subroutine allows for a correct interfacing between
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! the Jastrow IRPF90 files and the CHAMP variables
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implicit real*4(a-h, o-z)
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! This files must be included when compiling in CHAMP
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include 'vmc.h'
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include 'force.h'
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! This common blocks are defined in CHAMP
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common/jaspar3/a(MORDJ1,MWF),b(MORDJ1,2,MWF),c(83,MCTYPE,MWF)
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common/jaspar4/a4(MORDJ1,MCTYPE,MWF),norda,nordb,nordc
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! Jastrow parameters
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double precision aord_vect(naord + 1, ntypenuc)
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double precision bord_vect(nbord + 1)
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double precision cord_vect(ndim_cord_vect, ntypenuc)
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do j = 1, ntypenuc
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do i = 1, naord + 1
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!aord_vect(i, j) = a4(i, j, 1)
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! Temporarily set some values for testing without champ
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aord_vect(i, j) = 1.0d0
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end do
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end do
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do i = 1, nbord + 1
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!bord_vect(i) = b(i, 1, 1)
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! Temporarily set some values for testing without champ
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bord_vect(i) = 0.5d0
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end do
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do j = 1, ntypenuc
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do i = 1, ndim_cord_vect
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!cord_vect(i, j) = c(i, j, 1)
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! Temporarily set some values for testing without champ
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cord_vect(i, j) = 1.0d0
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end do
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end do
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end subroutine jast_pars_champ
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