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Anthony Scemama 2021-03-09 00:59:49 +01:00
parent 4753d9a142
commit 8c5cfe0bbe
6 changed files with 1215 additions and 26 deletions
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4
Makefile
View File

@ -1,5 +1,5 @@
IRPF90 = irpf90 --codelet=factor_een_blas:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d IRPF90 = irpf90 #--codelet=factor_een_blas:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
FC = ifort -xHost -g -mkl=sequential FC = ifort -xHost -g -mkl=parallel
FCFLAGS= -O2 -ffree-line-length-none -I . FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja NINJA = ninja
AR = ar AR = ar

42
el_nuc_el_blas.irp.f
View File

@ -40,9 +40,8 @@ END_PROVIDER
END_DOC END_DOC
integer :: i, j, a, p, k, l, lmax, m, n, ii integer :: i, j, a, p, k, l, lmax, m, n, ii
double precision :: accu double precision :: accu, cn
double precision,dimension(:),allocatable :: cn ! double precision,dimension(:),allocatable :: cn
allocate(cn(nnuc))
factor_een_blas = 0.0d0 factor_een_blas = 0.0d0
factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0 factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0
@ -55,27 +54,28 @@ END_PROVIDER
m = lkpm_of_cindex(4,n) m = lkpm_of_cindex(4,n)
do a = 1, nnuc do a = 1, nnuc
cn(a) = cord_vect_full(n, a) cn = cord_vect_full(n, a)
enddo if (cn == 0.d0) cycle
do a = 1, nnuc
accu = 0.d0 accu = 0.d0
do ii=1,4
do j=1,nelec
factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) &
) * cn(a)
enddo
enddo
do j=1,nelec do j=1,nelec
accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k) accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
enddo
factor_een_blas = factor_een_blas + accu * cn
do ii=1,4
do j=1,nelec
factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) &
) * cn
enddo
enddo
cn = cn+cn
do j=1,nelec
factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (& factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + & dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + &
dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + & dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + &
@ -83,10 +83,8 @@ END_PROVIDER
dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + & dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + &
dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + & dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + &
dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) & dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) &
)*cn(a)*2.d0 )*cn
enddo enddo
factor_een_blas = factor_een_blas + accu * cn(a)
enddo enddo
enddo enddo

990
elec_coord.txt
View File

@ -8,3 +8,993 @@
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2
electrons.irp.f
View File

@ -12,7 +12,7 @@ BEGIN_PROVIDER [ integer, nelec_up ]
BEGIN_DOC BEGIN_DOC
! Number of alpha and beta electrons ! Number of alpha and beta electrons
END_DOC END_DOC
nelec_up = 5 nelec_up = nelec/2
END_PROVIDER END_PROVIDER

200
geometry.txt
View File

@ -1,2 +1,202 @@
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 2.059801 0.000000 0.000000 2.059801
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3
nuclei.irp.f
View File

@ -4,7 +4,8 @@ BEGIN_PROVIDER [ integer, nnuc ]
! Number of nuclei ! Number of nuclei
END_DOC END_DOC
!nnuc = 2 !nnuc = 2
read(*,*)nnuc ! read(*,*)nnuc
nnuc = nelec/5
END_PROVIDER END_PROVIDER