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Merge pull request #1 from TREX-CoE/as

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AS branch is master branch
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Anthony Scemama 2021-03-10 13:45:18 +01:00 committed by GitHub
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5 changed files with 186 additions and 142 deletions
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BIN
deriv_num
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192
el_nuc_el.irp.f
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@ -1,111 +1,121 @@
BEGIN_PROVIDER [ double precision, factor_een ]
implicit none
BEGIN_DOC
! ElectronE-electron-nuclei contribution to Jastrow factor
!
! 5436.20340250000
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn, accu2, accu
implicit none
BEGIN_DOC
! Electron -electron-nuclei contribution to Jastrow factor
!
! 5436.20340250000
END_DOC
integer :: i, j, a, p, k, l, lmax, m, n
double precision :: cn, accu2, accu
! factor_een = factor_een_blas
! return
! double precision :: ria_tmp(nelec,dim_cord_vect,nnuc)
! double precision :: rja_tmp(nelec,dim_cord_vect,nnuc)
!
! do a = 1, nnuc
! do n = 1, dim_cord_vect
!
! l = lkpm_of_cindex(1,n)
! k = lkpm_of_cindex(2,n)
! p = lkpm_of_cindex(3,n)
! m = lkpm_of_cindex(4,n)
!
! do i = 1, nelec
! ria_tmp(i,n,a) = rescale_een_n(i,a,m)
! rja_tmp(i,n,a) = rescale_een_n(i,a,m+l)
! enddo
! enddo
!
! enddo
factor_een = 0.0d0
do p = 2, ncord
do k = 0, p - 1
if (k /= 0) then
lmax = p - k
else
lmax = p - k - 2
endif
do l = 0, lmax
if ( iand(p - k - l, 1) == 1) cycle
! factor_een = factor_een_blas
! return
m = (p - k - l) / 2
factor_een = 0.0d0
do a = 1, nnuc
accu2 = 0.d0
cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
do j = 1, nelec
accu = 0.d0
do i = 1, nelec
accu = accu + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m)
enddo
accu2 = accu2 + accu*rescale_een_n(j,a,m+l)
do n = 1, dim_cord_vect
l = lkpm_of_cindex(1,n)
k = lkpm_of_cindex(2,n)
p = lkpm_of_cindex(3,n)
m = lkpm_of_cindex(4,n)
do a = 1, nnuc
accu2 = 0.d0
cn = cord_vect_full(n, a)
do j = 1, nelec
accu = 0.d0
do i = 1, nelec
accu = accu + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m)
enddo
factor_een = factor_een + accu2 * cn
accu2 = accu2 + accu*rescale_een_n(j,a,m+l)
enddo
factor_een = factor_een + accu2 * cn
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
implicit none
BEGIN_DOC
! Derivative of the Jeen
! 35533.115255
END_DOC
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
do k = 0, p - 1
if (k /= 0) then
lmax = p - k
else
lmax = p - k - 2
endif
do l = 0, lmax
if ( iand(p - k - l, 1) == 1) cycle
m = (p - k - l) / 2
do a = 1, nnuc
cn = cord_vect_lkp(l, k, p, typenuc_arr(a))
do j = 1, nelec
accu=0.d0
accu2 = 0.d0
daccu (1:4) = 0.d0
daccu2(1:4) = 0.d0
do i = 1, nelec
accu = accu + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m)
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_t(1:4,i,j,k) * &
rescale_een_n(i,a,m)
daccu2(1:4) = daccu2(1:4) + &
rescale_een_e_deriv_e_t(1:4,i,j,k) * &
rescale_een_n(i,a,m+l)
enddo
factor_een_deriv_e(1:4,j) = factor_een_deriv_e(1:4,j) + &
(accu * rescale_een_n_deriv_e(1:4,j,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) + &
daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(1:4,j,a,m)) * cn
factor_een_deriv_e(4,j) = factor_een_deriv_e(4,j) + 2.d0*( &
daccu (1) * rescale_een_n_deriv_e(1,j,a,m+l) + &
daccu (2) * rescale_een_n_deriv_e(2,j,a,m+l) + &
daccu (3) * rescale_een_n_deriv_e(3,j,a,m+l) + &
daccu2(1) * rescale_een_n_deriv_e(1,j,a,m ) + &
daccu2(2) * rescale_een_n_deriv_e(2,j,a,m ) + &
daccu2(3) * rescale_een_n_deriv_e(3,j,a,m ) )*cn
enddo
enddo
enddo
enddo
enddo
! 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 n = 1, dim_cord_vect
l = lkpm_of_cindex(1,n)
k = lkpm_of_cindex(2,n)
p = lkpm_of_cindex(3,n)
m = lkpm_of_cindex(4,n)
do a = 1, nnuc
cn = cord_vect_full(n, a)
do j = 1, nelec
accu=0.d0
accu2 = 0.d0
daccu (1:4) = 0.d0
daccu2(1:4) = 0.d0
do i = 1, nelec
accu = accu + &
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m)
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_t(1:4,i,j,k) * &
rescale_een_n(i,a,m)
daccu2(1:4) = daccu2(1:4) + &
rescale_een_e_deriv_e_t(1:4,i,j,k) * &
rescale_een_n(i,a,m+l)
enddo
factor_een_deriv_e(1:4,j) = factor_een_deriv_e(1:4,j) + &
(accu * rescale_een_n_deriv_e(1:4,j,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +&
daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(1:4,j,a,m)) * cn
factor_een_deriv_e(4,j) = factor_een_deriv_e(4,j) + 2.d0*( &
daccu (1) * rescale_een_n_deriv_e(1,j,a,m+l) + &
daccu (2) * rescale_een_n_deriv_e(2,j,a,m+l) + &
daccu (3) * rescale_een_n_deriv_e(3,j,a,m+l) + &
daccu2(1) * rescale_een_n_deriv_e(1,j,a,m ) + &
daccu2(2) * rescale_een_n_deriv_e(2,j,a,m ) + &
daccu2(3) * rescale_een_n_deriv_e(3,j,a,m ) )*cn
enddo
enddo
enddo
END_PROVIDER

66
el_nuc_el_blas.irp.f
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@ -32,51 +32,43 @@
enddo
do p = 2, ncord
do k = 0, p - 1
m = p-k
if (k > 0) then
lmax = m
else
lmax = m - 2
endif
do n = 1, dim_cord_vect
n = shiftr(m,1)
do l = iand(m, 1), lmax, 2
l = lkpm_of_cindex(1,n)
k = lkpm_of_cindex(2,n)
p = lkpm_of_cindex(3,n)
m = lkpm_of_cindex(4,n)
do a = 1, nnuc
cn(a) = cord_vect_lkp(l, k, p, typenuc_arr(a))
enddo
do a = 1, nnuc
cn(a) = cord_vect_full(n, a)
enddo
do a = 1, nnuc
accu = 0.d0
do a = 1, nnuc
accu = 0.d0
do j=1,nelec
accu = accu + rescale_een_n(j,a,n) * tmp_c(j,a,n+l,k)
do j=1,nelec
accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
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(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (&
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(1:4,j,a,m+l) + &
dtmp_c(1:4,j,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(1:4,j,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(1:4,j,a,m) &
) * cn(a)
factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
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)*2.d0
enddo
factor_een_blas = factor_een_blas + accu * cn(a)
enddo
n = n-1
factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
dtmp_c(1,j,a,m ,k) * rescale_een_n_deriv_e(1,j,a,m+l) + &
dtmp_c(2,j,a,m ,k) * rescale_een_n_deriv_e(2,j,a,m+l) + &
dtmp_c(3,j,a,m ,k) * rescale_een_n_deriv_e(3,j,a,m+l) + &
dtmp_c(1,j,a,m+l,k) * rescale_een_n_deriv_e(1,j,a,m ) + &
dtmp_c(2,j,a,m+l,k) * rescale_een_n_deriv_e(2,j,a,m ) + &
dtmp_c(3,j,a,m+l,k) * rescale_een_n_deriv_e(3,j,a,m ) &
)*cn(a)*2.d0
enddo
factor_een_blas = factor_een_blas + accu * cn(a)
enddo
enddo
END_PROVIDER

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jastrow
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70
orders.irp.f
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@ -21,7 +21,7 @@ BEGIN_PROVIDER [integer, ncord]
END_DOC
ncord = 5
END_PROVIDER
BEGIN_PROVIDER [integer, dim_cord_vect]
implicit none
BEGIN_DOC
@ -32,20 +32,50 @@ BEGIN_PROVIDER [integer, dim_cord_vect]
dim_cord_vect = 0
do p = 2, ncord
do k = 0, p - 1
if ( k /= 0 ) then
lmax = p - k
else
lmax = p - k - 2
end if
do l = iand(p - k, 1), lmax, 2
dim_cord_vect = dim_cord_vect + 1
do k = p - 1, 0, -1
if ( k /= 0 ) then
lmax = p - k
else
lmax = p - k - 2
end if
do l = lmax, 0, -1
if (iand(p - k - l, 1) == 1) cycle
dim_cord_vect = dim_cord_vect + 1
end do
end do
end do
END_PROVIDER
BEGIN_PROVIDER [ integer, lkpm_of_cindex, (4,dim_cord_vect) ]
implicit none
BEGIN_DOC
! Transform l,k,p into a consecutive index
END_DOC
integer :: p,k,l,lmax,m
integer :: kk
kk=0
do p = 2, ncord
do k = p - 1, 0, -1
if ( k /= 0 ) then
lmax = p - k
else
lmax = p - k - 2
end if
do l = lmax, 0, -1
if (iand(p - k - l, 1) == 1) cycle
m = (p - k - l) / 2
kk = kk+1
lkpm_of_cindex(1,kk) = l
lkpm_of_cindex(2,kk) = k
lkpm_of_cindex(3,kk) = p
lkpm_of_cindex(4,kk) = m
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, aord_vect, (naord + 1, typenuc)]
&BEGIN_PROVIDER [double precision, bord_vect, (nbord + 1)]
@ -59,17 +89,29 @@ BEGIN_PROVIDER [double precision, aord_vect, (naord + 1, typenuc)]
PROVIDE ncord
character(len=*), parameter :: FILE_NAME = "jast_coeffs.txt"
integer :: i, fu, rc
open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
read(fu, *) aord_vect
read(fu, *) bord_vect
read(fu, *) cord_vect
close(fu)
END_PROVIDER
BEGIN_PROVIDER [ double precision, cord_vect_full, (dim_cord_vect, nnuc) ]
implicit none
BEGIN_DOC
! cord_vect for all atoms
END_DOC
integer :: a
do a=1,nnuc
cord_vect_full(1:dim_cord_vect,a) = cord_vect(1:dim_cord_vect,typenuc_arr(a))
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord, typenuc) ]
implicit none
BEGIN_DOC
@ -78,8 +120,8 @@ BEGIN_PROVIDER [ double precision, cord_vect_lkp, (0:ncord-1, 0:ncord-1, 2:ncord
integer :: alpha, l, k, p, lmax, cindex
cord_vect_lkp = 0.0d0
cindex = 0
do alpha = 1, typenuc
cindex = 0
do p = 2, ncord
do k = p - 1, 0, -1
if ( k /= 0 ) then