mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Valgrind OK with dsyevr
This commit is contained in:
parent
c23ca86017
commit
ab626735de
@ -1,38 +1,46 @@
|
|||||||
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
|
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_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_align,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
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j, m
|
||||||
integer :: liwork, lwork, n, info
|
integer :: liwork, lwork, n, info
|
||||||
integer, allocatable :: iwork(:)
|
integer, allocatable :: iwork(:), isuppz(:)
|
||||||
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
double precision, allocatable :: work(:), F(:,:), F2(:,:)
|
||||||
|
integer :: iorb,jorb
|
||||||
|
|
||||||
|
|
||||||
allocate( F(mo_tot_num,mo_tot_num) )
|
allocate( F(mo_tot_num,mo_tot_num),F2(mo_tot_num,mo_tot_num), isuppz(2*mo_tot_num) )
|
||||||
do j=1,mo_tot_num
|
do j=1,mo_tot_num
|
||||||
do i=1,mo_tot_num
|
do i=1,mo_tot_num
|
||||||
F(i,j) = Fock_matrix_mo(i,j)
|
F(i,j) = Fock_matrix_mo(i,j)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
if(no_oa_or_av_opt)then
|
if(no_oa_or_av_opt)then
|
||||||
integer :: iorb,jorb
|
|
||||||
do i = 1, n_act_orb
|
do i = 1, n_act_orb
|
||||||
iorb = list_act(i)
|
iorb = list_act(i)
|
||||||
|
ASSERT (iorb > 0)
|
||||||
|
ASSERT (iorb <= mo_tot_num)
|
||||||
do j = 1, n_inact_orb
|
do j = 1, n_inact_orb
|
||||||
jorb = list_inact(j)
|
jorb = list_inact(j)
|
||||||
|
ASSERT (jorb > 0)
|
||||||
|
ASSERT (jorb <= mo_tot_num)
|
||||||
F(iorb,jorb) = 0.d0
|
F(iorb,jorb) = 0.d0
|
||||||
F(jorb,iorb) = 0.d0
|
F(jorb,iorb) = 0.d0
|
||||||
enddo
|
enddo
|
||||||
do j = 1, n_virt_orb
|
do j = 1, n_virt_orb
|
||||||
jorb = list_virt(j)
|
jorb = list_virt(j)
|
||||||
|
ASSERT (jorb > 0)
|
||||||
|
ASSERT (jorb <= mo_tot_num)
|
||||||
F(iorb,jorb) = 0.d0
|
F(iorb,jorb) = 0.d0
|
||||||
F(jorb,iorb) = 0.d0
|
F(jorb,iorb) = 0.d0
|
||||||
enddo
|
enddo
|
||||||
do j = 1, n_core_orb
|
do j = 1, n_core_orb
|
||||||
jorb = list_core(j)
|
jorb = list_core(j)
|
||||||
|
ASSERT (jorb > 0)
|
||||||
|
ASSERT (jorb <= mo_tot_num)
|
||||||
F(iorb,jorb) = 0.d0
|
F(iorb,jorb) = 0.d0
|
||||||
F(jorb,iorb) = 0.d0
|
F(jorb,iorb) = 0.d0
|
||||||
enddo
|
enddo
|
||||||
@ -53,57 +61,28 @@
|
|||||||
|
|
||||||
n = mo_tot_num
|
n = mo_tot_num
|
||||||
lwork = 1+6*n + 2*n*n
|
lwork = 1+6*n + 2*n*n
|
||||||
liwork = 3 + 5*n
|
liwork = 10*n
|
||||||
|
|
||||||
allocate(work(lwork))
|
allocate(work(lwork))
|
||||||
allocate(iwork(liwork) )
|
allocate(iwork(liwork) )
|
||||||
|
|
||||||
lwork = -1
|
call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
|
||||||
liwork = -1
|
-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
|
||||||
|
m, diagonal_Fock_matrix_mo, &
|
||||||
|
F2, size(F2,1), &
|
||||||
integer :: m, ISUPPZ(mo_tot_num)
|
|
||||||
call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
|
|
||||||
-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
|
|
||||||
m, diagonal_Fock_matrix_mo, &
|
|
||||||
eigenvectors_Fock_matrix_mo, &
|
|
||||||
size(eigenvectors_Fock_matrix_mo,1), &
|
|
||||||
isuppz, work, lwork, iwork, liwork, info)
|
isuppz, work, lwork, iwork, liwork, info)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if (info /= 0) then
|
|
||||||
print *, irp_here//' DSYEVD failed : ', info
|
|
||||||
stop 1
|
|
||||||
endif
|
|
||||||
lwork = int(work(1))
|
|
||||||
liwork = iwork(1)
|
|
||||||
deallocate(iwork)
|
|
||||||
deallocate(work)
|
|
||||||
|
|
||||||
allocate(work(lwork))
|
|
||||||
allocate(iwork(liwork) )
|
|
||||||
|
|
||||||
call dsyevr('V', 'A', 'U', mo_tot_num, F, size(F,1), &
|
|
||||||
-100.d0, 100.d0, 1, mo_tot_num, 0.d0, &
|
|
||||||
m, diagonal_Fock_matrix_mo, &
|
|
||||||
eigenvectors_Fock_matrix_mo, &
|
|
||||||
size(eigenvectors_Fock_matrix_mo,1), &
|
|
||||||
isuppz, work, lwork, iwork, liwork, info)
|
|
||||||
|
|
||||||
deallocate(iwork)
|
|
||||||
|
|
||||||
if (info /= 0) then
|
if (info /= 0) then
|
||||||
print *, irp_here//' DSYEV failed : ', info
|
print *, irp_here//' DSYEV failed : ', info
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
|
|
||||||
F(1:mo_tot_num,1:mo_tot_num) = eigenvectors_Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num)
|
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||||
|
mo_coef, size(mo_coef,1), F2, size(F2,1), &
|
||||||
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
|
||||||
mo_coef, size(mo_coef,1), F, size(F,1), &
|
|
||||||
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
|
0.d0, eigenvectors_Fock_matrix_mo, size(eigenvectors_Fock_matrix_mo,1))
|
||||||
deallocate(work, F)
|
deallocate(work, F2, F)
|
||||||
|
deallocate(iwork, isuppz)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user