LCPQ/qmcchem
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Removed useless things from EZFIO

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Anthony Scemama 2016-06-22 23:18:21 +02:00
parent 076803da1a
commit 3b101c0b8a
3 changed files with 3 additions and 22 deletions
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3
ezfio_config/qmc.config
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@ -11,9 +11,6 @@ mo_basis
mo_tot_num integer mo_tot_num integer
mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num) mo_coef real (ao_basis_ao_num,mo_basis_mo_tot_num)
mo_classif character (mo_basis_mo_tot_num) mo_classif character (mo_basis_mo_tot_num)
mo_closed_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'c')
mo_active_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'a')
mo_virtual_num integer =n_count_ch(mo_basis_mo_classif,size(mo_basis_mo_classif),'v')
mo_energy real (mo_basis_mo_tot_num) mo_energy real (mo_basis_mo_tot_num)
mo_occ real (mo_basis_mo_tot_num) mo_occ real (mo_basis_mo_tot_num)
mo_symmetry character*(8) (mo_basis_mo_tot_num) mo_symmetry character*(8) (mo_basis_mo_tot_num)

20
src/det.irp.f
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@ -241,7 +241,6 @@ subroutine det_update3(n,LDS,m,l,S,S_inv,d)
double precision,intent(inout) :: d ! Det(S) double precision,intent(inout) :: d ! Det(S)
integer :: i integer :: i
!DIR$ VECTOR ALIGNED
do i=1,3 do i=1,3
S(i,l) = m(i) S(i,l) = m(i)
enddo enddo
@ -323,7 +322,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
integer :: i,j integer :: i,j
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER !DIR$ SIMD NOVECREMAINDER
do i=1,$n do i=1,$n
@ -368,7 +366,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+3) = zj3 z(j+3) = zj3
enddo enddo
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER !DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n do i=1,$n
@ -456,9 +453,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
integer :: i,j integer :: i,j
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -510,7 +504,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
enddo enddo
z($n) = zj + S_inv($n,$n)*u($n) z($n) = zj + S_inv($n,$n)*u($n)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER !DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n do i=1,$n
@ -613,7 +606,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
integer :: i,j integer :: i,j
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD NOVECREMAINDER !DIR$ SIMD NOVECREMAINDER
do i=1,$n do i=1,$n
@ -646,7 +638,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = 0.d0 zj2 = 0.d0
zj3 = 0.d0 zj3 = 0.d0
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) !DIR$ SIMD REDUCTION(+:zj,zj1,zj2,zj3) NOVECREMAINDER
do i=1,$n-2 do i=1,$n-2
zj = zj + S_inv(i,j )*u(i) zj = zj + S_inv(i,j )*u(i)
zj1 = zj1 + S_inv(i,j+1)*u(i) zj1 = zj1 + S_inv(i,j+1)*u(i)
@ -678,7 +670,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+1) = zj1 + S_inv($n-1,j+1)*u($n-1) z(j+1) = zj1 + S_inv($n-1,j+1)*u($n-1)
z(j+1) = z(j+1) + S_inv($n,j+1)*u($n) z(j+1) = z(j+1) + S_inv($n,j+1)*u($n)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER !DIR$ SIMD FIRSTPRIVATE(d_inv) NOVECREMAINDER
do i=1,$n do i=1,$n
@ -692,7 +683,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
zj2 = z(i+2) zj2 = z(i+2)
zj3 = z(i+3) zj3 = z(i+3)
!DIR$ VECTOR ALIGNED !DIR$ VECTOR ALIGNED
!DIR$ SIMD FIRSTPRIVATE(lambda,z,zj1,zj2,zj3) !DIR$ SIMD FIRSTPRIVATE(lambda,zj,zj1,zj2,zj3) NOVECREMAINDER
do j=1,$n-2 do j=1,$n-2
S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j) S_inv(j,i ) = S_inv(j,i )*lambda -zj *w(j)
S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j) S_inv(j,i+1) = S_inv(j,i+1)*lambda -zj1*w(j)
@ -788,7 +779,7 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
integer :: i,j integer :: i,j
double precision :: zj, zj1, zj2, zj3 double precision :: zj, zj1, zj2, zj3
!DIR$ VECTOR ALIGNED
!DIR$ SIMD !DIR$ SIMD
do i=1,$n do i=1,$n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
@ -864,7 +855,6 @@ subroutine det_update$n(n,LDS,m,l,S,S_inv,d)
z(j+2) = z(j+2) + S_inv($n-1,j+2)*u($n-1) z(j+2) = z(j+2) + S_inv($n-1,j+2)*u($n-1)
z(j+2) = z(j+2) + S_inv($n,j+2)*u($n) z(j+2) = z(j+2) + S_inv($n,j+2)*u($n)
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) !DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,$n do i=1,$n
@ -982,9 +972,7 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
integer :: i,j,n4 integer :: i,j,n4
double precision :: zl double precision :: zl
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD
do i=1,n do i=1,n
u(i) = m(i) - S(i,l) u(i) = m(i) - S(i,l)
enddo enddo
@ -1042,7 +1030,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
z(j ) = zj z(j ) = zj
enddo enddo
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) !DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n do i=1,n
@ -1050,7 +1037,6 @@ subroutine det_update_general(n,LDS,m,l,S,S_inv,d)
S(i,l) = m(i) S(i,l) = m(i)
enddo enddo
!DIR$ VECTOR ALIGNED
!DIR$ NOPREFETCH !DIR$ NOPREFETCH
!DIR$ SIMD FIRSTPRIVATE(d_inv) !DIR$ SIMD FIRSTPRIVATE(d_inv)
do i=1,n do i=1,n

2
src/ezfio_interface.irp.f
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@ -52,8 +52,6 @@ data = [ \
data_no_set = [\ data_no_set = [\
("mo_basis_mo_tot_num" , "integer" , ""), ("mo_basis_mo_tot_num" , "integer" , ""),
("mo_basis_mo_active_num" , "integer" , ""),
("mo_basis_mo_closed_num" , "integer" , ""),
("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"), ("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"), ("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"), ("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),