TREX/irpjast
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Almost functional version. Need correct Cord

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This commit is contained in:
Panadestein 2020-11-25 16:59:53 +01:00
parent 32576e0221
commit 0af276cfc5
8 changed files with 75 additions and 12 deletions
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3
.gitignore vendored
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@ -2,4 +2,5 @@ IRPF90_temp/
IRPF90_man/
irpf90.make
irpf90_entities
tags
tags
*.mod

32
el_nuc_el.irp.f
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@ -0,0 +1,32 @@
BEGIN_PROVIDER [double precision, factor_een]
implicit none
BEGIN_DOC
! Electron-electron nucleus contribution to Jastrow factor
END_DOC
integer :: i, j, alpha, p, k, l, lmax = 0
factor_een = 0.0d0
do alpha = 1, nnuc
do j = 1, nelec
do i = 1, nelec
do p = 2, ncord
do k = p - 1, 0
if ( k == 0 ) then
lmax = p - k - 2
else
lmax = p - k
end if
do l = lmax, 0
if ( mod(p - k - l, 2) == 0 ) then
factor_een = factor_een + cord_vect(p, k, l) * rescale_een_e(i, j) ** k &
* (rescale_een_n(i, alpha) ** l + rescale_een_n(j, alpha) ** l) * &
(rescale_een_n(i, alpha) * rescale_een_n(j, alpha)) ** ((p - k - l) * 0.5d0)
end if
end do
end do
end do
end do
end do
end do
END_PROVIDER

4
electrons.irp.f
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@ -43,6 +43,10 @@ BEGIN_PROVIDER [double precision, factor_ee]
BEGIN_DOC
! Electron-electron contribution to Jastrow factor
END_DOC
integer :: i, j
double precision :: pow_ser = 0.0d0
factor_ee = 0.0d0
do j = 1 , nelec
do i = 1, nelec
do p = 2, nbord

BIN
jastrow Executable file
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8
jastrow.irp.f
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@ -1,8 +1,6 @@
program jastrow
implicit none
print *, elec_coord
print *, ''
print *, elec_dist
print *, ''
print *, rescale_ee
print *, 'The total Jastrow factor'
print *, dexp(factor_ee + factor_en + factor_een)
end program

4
nuclei.irp.f
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@ -44,7 +44,9 @@ BEGIN_PROVIDER [double precision, factor_en]
! Electron-nuclei contribution to Jastrow factor
END_DOC
integer :: i, j, p
double precision :: pow_ser
double precision :: pow_ser = 0.0d0
factor_en = 0.0d0
do j = 1 , nnuc
do i = 1, nnuc
do p = 2, naord

2
orders.irp.f
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@ -45,7 +45,7 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, cord_vect, (ncord)]
implicit none
BEGIN_DOC
! Vector of the `b' coefficients
! Vector of the `c' coefficients
END_DOC
do i = 1, ncord
call random_number(cord_vect)

34
rescale.irp.f
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@ -11,13 +11,13 @@ BEGIN_PROVIDER [ double precision, kappa_inv ]
BEGIN_DOC
! inverse of kappa
END_DOC
kappa_inv = 1.d0/kappa
kappa_inv = 1.d0 / kappa
END_PROVIDER
BEGIN_PROVIDER [ double precision, rescale_ee, (nelec, nelec) ]
implicit none
BEGIN_DOC
! R = (1 - exp(-kappa r))/kappa for electron-electron
! R = (1 - exp(-kappa r))/kappa for electron-electron for $J_{ee}$
END_DOC
integer :: i, j
do j=1,nelec
@ -30,12 +30,38 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, rescale_en, (nelec, nnuc) ]
implicit none
BEGIN_DOC
! R = (1 - exp(-kappa r))/kappa for electron-nucleus
! R = (1 - exp(-kappa r))/kappa for electron-nucleus for $J_{en}$
END_DOC
integer :: i, j
do j = 1, nnuc
do i = 1, nelec
rescale_en(i,j) = (1.d0 - dexp(-kappa * elnuc_dist(i,j))) * kappa_inv
rescale_en(i, j) = (1.d0 - dexp(-kappa * elnuc_dist(i, j))) * kappa_inv
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, rescale_een_e, (nelec, 3)]
implicit none
BEGIN_DOC
! R = exp(-kappa r) for electron-electron for $J_{een}$
END_DOC
integer :: i, j
do j = 1, nelec
do i = 1, nelec
rescale_een_e(i, j) = dexp(-kappa * elec_dist(i, j))
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, rescale_een_n, (nnuc, 3)]
implicit none
BEGIN_DOC
! R = exp(-kappa r) for electron-electron for $J_{een}$
END_DOC
integer :: i, j
do j = 1, nnuc
do i = 1, nelec
rescale_een_n(i, j) = dexp(-kappa * elnuc_dist(i, j))
enddo
enddo
END_PROVIDER