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Code Issues Releases Wiki Activity

Removed align

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This commit is contained in:
Anthony Scemama 2017-06-27 20:41:54 +02:00
parent 113f0757ee
commit 4e894dc393
6 changed files with 38 additions and 45 deletions
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8
plugins/Hartree_Fock/DIIS.irp.f
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@ -19,7 +19,7 @@ BEGIN_PROVIDER [double precision, FPS_SPF_Matrix_AO, (AO_num, AO_num)]
END_DOC END_DOC
double precision, allocatable :: scratch(:,:) double precision, allocatable :: scratch(:,:)
allocate( & allocate( &
scratch(AO_num_align, AO_num) & scratch(AO_num, AO_num) &
) )
! Compute FP ! Compute FP
@ -71,7 +71,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ] BEGIN_PROVIDER [ double precision, eigenvalues_Fock_matrix_AO, (AO_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num_align,AO_num) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_AO, (AO_num,AO_num) ]
BEGIN_DOC BEGIN_DOC
! Eigenvalues and eigenvectors of the Fock matrix over the AO basis ! Eigenvalues and eigenvectors of the Fock matrix over the AO basis
@ -85,7 +85,7 @@ END_PROVIDER
lwork = 3*AO_num - 1 lwork = 3*AO_num - 1
allocate( & allocate( &
scratch(AO_num_align,AO_num), & scratch(AO_num,AO_num), &
work(lwork), & work(lwork), &
Xt(AO_num,AO_num) & Xt(AO_num,AO_num) &
) )
@ -137,7 +137,7 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num_align,AO_num) ] BEGIN_PROVIDER [ double precision, X_matrix_AO, (AO_num,AO_num) ]
BEGIN_DOC BEGIN_DOC
! Matrix X = S^{-1/2} obtained by SVD ! Matrix X = S^{-1/2} obtained by SVD

52
plugins/Hartree_Fock/Fock_matrix.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)] &BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -81,8 +81,8 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num_align, ao_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_ao_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num_align, ao_num) ] &BEGIN_PROVIDER [ double precision, Fock_matrix_ao_beta, (ao_num, ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Alpha Fock matrix in AO basis set ! Alpha Fock matrix in AO basis set
@ -90,7 +90,6 @@ END_PROVIDER
integer :: i,j integer :: i,j
do j=1,ao_num do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num do i=1,ao_num
Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j) Fock_matrix_ao_alpha(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j) Fock_matrix_ao_beta (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
@ -100,8 +99,8 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ] BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num, ao_num) ]
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num, ao_num) ]
use map_module use map_module
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -115,8 +114,6 @@ END_PROVIDER
double precision :: ao_bielec_integral, local_threshold double precision :: ao_bielec_integral, local_threshold
double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:) double precision, allocatable :: ao_bi_elec_integral_alpha_tmp(:,:)
double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:) double precision, allocatable :: ao_bi_elec_integral_beta_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_beta_tmp
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: ao_bi_elec_integral_alpha_tmp
ao_bi_elec_integral_alpha = 0.d0 ao_bi_elec_integral_alpha = 0.d0
ao_bi_elec_integral_beta = 0.d0 ao_bi_elec_integral_beta = 0.d0
@ -126,13 +123,13 @@ END_PROVIDER
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, & !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, & !$OMP ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)& !$OMP local_threshold)&
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, & !$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
!$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) !$OMP ao_overlap_abs, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
allocate(keys(1), values(1)) allocate(keys(1), values(1))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0 ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0 ao_bi_elec_integral_beta_tmp = 0.d0
@ -212,13 +209,13 @@ END_PROVIDER
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, & !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
!$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)& !$OMP n_elements,ao_bi_elec_integral_alpha_tmp,ao_bi_elec_integral_beta_tmp)&
!$OMP SHARED(ao_num,ao_num_align,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,& !$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
!$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta) !$OMP ao_integrals_map, ao_bi_elec_integral_alpha, ao_bi_elec_integral_beta)
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max) call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
allocate(keys(n_elements_max), values(n_elements_max)) allocate(keys(n_elements_max), values(n_elements_max))
allocate(ao_bi_elec_integral_alpha_tmp(ao_num_align,ao_num), & allocate(ao_bi_elec_integral_alpha_tmp(ao_num,ao_num), &
ao_bi_elec_integral_beta_tmp(ao_num_align,ao_num)) ao_bi_elec_integral_beta_tmp(ao_num,ao_num))
ao_bi_elec_integral_alpha_tmp = 0.d0 ao_bi_elec_integral_alpha_tmp = 0.d0
ao_bi_elec_integral_beta_tmp = 0.d0 ao_bi_elec_integral_beta_tmp = 0.d0
@ -261,42 +258,40 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num_align,mo_tot_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_tot_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Fock matrix on the MO basis ! Fock matrix on the MO basis
END_DOC END_DOC
double precision, allocatable :: T(:,:) double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) ) allocate ( T(ao_num,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, & call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), & 1.d0, Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align) 0.d0, T, size(T,1))
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), & 1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), & T, size(T,1), &
0.d0, Fock_matrix_mo_alpha, mo_tot_num_align) 0.d0, Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1))
deallocate(T) deallocate(T)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num_align,mo_tot_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_tot_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Fock matrix on the MO basis ! Fock matrix on the MO basis
END_DOC END_DOC
double precision, allocatable :: T(:,:) double precision, allocatable :: T(:,:)
allocate ( T(ao_num_align,mo_tot_num) ) allocate ( T(ao_num,mo_tot_num) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, mo_tot_num, ao_num, & call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
1.d0, Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), & 1.d0, Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), &
0.d0, T, ao_num_align) 0.d0, T, size(T,1))
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, & call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
1.d0, mo_coef,size(mo_coef,1), & 1.d0, mo_coef,size(mo_coef,1), &
T, size(T,1), & T, size(T,1), &
0.d0, Fock_matrix_mo_beta, mo_tot_num_align) 0.d0, Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1))
deallocate(T) deallocate(T)
END_PROVIDER END_PROVIDER
@ -319,7 +314,7 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ] BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Fock matrix in AO basis set ! Fock matrix in AO basis set
@ -330,8 +325,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
then then
integer :: i,j integer :: i,j
do j=1,ao_num do j=1,ao_num
!DIR$ VECTOR ALIGNED do i=1,ao_num
do i=1,ao_num_align
Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j) Fock_matrix_ao(i,j) = Fock_matrix_ao_alpha(i,j)
enddo enddo
enddo enddo
@ -339,7 +333,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
double precision, allocatable :: T(:,:), M(:,:) double precision, allocatable :: T(:,:), M(:,:)
integer :: ierr integer :: ierr
! F_ao = S C F_mo C^t S ! F_ao = S C F_mo C^t S
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) allocate (T(ao_num,ao_num),M(ao_num,ao_num),stat=ierr)
if (ierr /=0 ) then if (ierr /=0 ) then
print *, irp_here, ' : allocation failed' print *, irp_here, ' : allocation failed'
endif endif
@ -391,7 +385,7 @@ subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
double precision, allocatable :: T(:,:), M(:,:) double precision, allocatable :: T(:,:), M(:,:)
integer :: ierr integer :: ierr
! F_ao = S C F_mo C^t S ! F_ao = S C F_mo C^t S
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num),stat=ierr) allocate (T(ao_num,ao_num),M(ao_num,ao_num),stat=ierr)
if (ierr /=0 ) then if (ierr /=0 ) then
print *, irp_here, ' : allocation failed' print *, irp_here, ' : allocation failed'
endif endif

6
plugins/Hartree_Fock/HF_density_matrix_ao.irp.f
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@ -1,4 +1,4 @@
BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ] BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! S^-1 x Alpha density matrix in the AO basis x S^-1 ! S^-1 x Alpha density matrix in the AO basis x S^-1
@ -11,7 +11,7 @@ BEGIN_PROVIDER [double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_n
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ] BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! S^-1 Beta density matrix in the AO basis x S^-1 ! S^-1 Beta density matrix in the AO basis x S^-1
@ -24,7 +24,7 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ] BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! S^-1 Density matrix in the AO basis S^-1 ! S^-1 Density matrix in the AO basis S^-1

14
plugins/Hartree_Fock/damping_SCF.irp.f
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@ -12,13 +12,13 @@ subroutine damping_SCF
character :: save_char character :: save_char
allocate( & allocate( &
D_alpha( ao_num_align, ao_num ), & D_alpha( ao_num, ao_num ), &
D_beta( ao_num_align, ao_num ), & D_beta( ao_num, ao_num ), &
F_new( ao_num_align, ao_num ), & F_new( ao_num, ao_num ), &
D_new_alpha( ao_num_align, ao_num ), & D_new_alpha( ao_num, ao_num ), &
D_new_beta( ao_num_align, ao_num ), & D_new_beta( ao_num, ao_num ), &
delta_alpha( ao_num_align, ao_num ), & delta_alpha( ao_num, ao_num ), &
delta_beta( ao_num_align, ao_num )) delta_beta( ao_num, ao_num ))
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num

2
plugins/Hartree_Fock/diagonalize_fock.irp.f
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@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ] BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ] &BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_tot_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Diagonal Fock matrix in the MO basis ! Diagonal Fock matrix in the MO basis

1
plugins/Hartree_Fock/huckel.irp.f
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@ -17,7 +17,6 @@ subroutine huckel_guess
c = 0.5d0 * 1.75d0 c = 0.5d0 * 1.75d0
do j=1,ao_num do j=1,ao_num
!DIR$ VECTOR ALIGNED
do i=1,ao_num do i=1,ao_num
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + & Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral_diag(i) + &
ao_mono_elec_integral_diag(j)) ao_mono_elec_integral_diag(j))