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Reduce memory and correct bug with qcio

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This commit is contained in:
Anthony Scemama 2009-05-18 15:00:54 +02:00
parent 03565ea88b
commit 5069a720a0
30 changed files with 72 additions and 62 deletions
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5
Makefile
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@ -1,7 +1,10 @@
IRPF90 = irpf90 -DMPI #-a -d
IRPF90 = irpf90 -DMPI#-a -d
FC = mpif90
FCFLAGS= -O3 -xT
#FC = gfortran -g -ffree-line-length-none
#FCFLAGS=
SRC=
OBJ=
LIB=-lqcio

6
debug.irp.f
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@ -3,6 +3,11 @@ program debug
PROVIDE ao_prim_num_max
integer :: i,j
integer :: k
print *, ''
print *, 'Occupation numbers'
do k=1,mo_num
print *, k, mo_occ(k)
enddo
read(*,*) i,j
print *, ''
@ -44,4 +49,5 @@ program debug
print *, 'EPLF grid Npoints :', grid_eplf_x_num, grid_eplf_y_num, grid_eplf_z_num
print *, 'EPLF grid step :', grid_eplf_step(:)
print *, 'EPLF grid origin :', grid_eplf_origin(:)
end

65
eplf.irp.f
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
BEGIN_DOC
! Value of the gaussian for the EPLF
END_DOC
eplf_gamma = 1000.
eplf_gamma = 10.
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
@ -21,7 +21,7 @@ BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_occ_num,mo_occ_num) ]
BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Array of all the <chi_i chi_j | exp(-gamma r^2)> for EPLF
@ -29,14 +29,14 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_occ_num,mo_occ_n
integer :: i, j, k, l
PROVIDE ao_eplf_integral_matrix
PROVIDE mo_coef
do i=1,mo_occ_num
do j=i,mo_occ_num
do i=1,mo_num
do j=i,mo_num
mo_eplf_integral_matrix(j,i) = 0.
enddo
do k=1,ao_num
if (mo_coef(k,i) /= 0.) then
do j=i,mo_occ_num
do j=i,mo_num
do l=1,ao_num
mo_eplf_integral_matrix(j,i) = mo_eplf_integral_matrix(j,i) + &
mo_coef(k,i)*mo_coef(l,j)*ao_eplf_integral_matrix(k,l)
@ -45,7 +45,7 @@ BEGIN_PROVIDER [ double precision, mo_eplf_integral_matrix, (mo_occ_num,mo_occ_n
endif
enddo
do j=i,mo_occ_num
do j=i,mo_num
mo_eplf_integral_matrix(i,j) = mo_eplf_integral_matrix(j,i)
enddo
enddo
@ -111,10 +111,10 @@ BEGIN_PROVIDER [ real, eplf_value ]
ab = eplf_up_dn
aa = min(1.d0,aa)
ab = min(1.d0,ab)
aa = max(1.d-30,aa)
ab = max(1.d-30,ab)
aa = -dlog(aa)/eplf_gamma
ab = -dlog(ab)/eplf_gamma
aa = max(tiny(1.d0),aa)
ab = max(tiny(1.d0),ab)
aa = -(dlog(aa)/eplf_gamma)+tiny(1.d0)
ab = -(dlog(ab)/eplf_gamma)+tiny(1.d0)
aa = dsqrt(aa)
ab = dsqrt(ab)
@ -161,13 +161,15 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
implicit none
integer, intent(in) :: i, j
integer :: p,q,k
double precision :: integral(ao_prim_num_max,ao_prim_num_max)
double precision :: integral
double precision :: ao_eplf_integral_primitive_oneD_numeric
real :: gmma, center(3)
ao_eplf_integral_numeric = 0.
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
integral(p,q) = &
integral = &
ao_eplf_integral_primitive_oneD_numeric( &
ao_expo(p,i), &
nucl_coord(ao_nucl(i),1), &
@ -195,19 +197,7 @@ double precision function ao_eplf_integral_numeric(i,j,gmma,center)
ao_power(j,3), &
gmma, &
center(3))
enddo
enddo
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
integral(p,q) = integral(p,q)*ao_coef(p,i)*ao_coef(q,j)
enddo
enddo
ao_eplf_integral_numeric = 0.
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
ao_eplf_integral_numeric = ao_eplf_integral_numeric + integral(p,q)
ao_eplf_integral_numeric = ao_eplf_integral_numeric + integral*ao_coef(p,i)*ao_coef(q,j)
enddo
enddo
@ -277,7 +267,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
implicit none
integer, intent(in) :: i, j
integer :: p,q,k
double precision :: integral(ao_prim_num_max,ao_prim_num_max)
double precision :: integral
double precision :: ao_eplf_integral_primitive_oneD
real :: gmma, center(3)
@ -286,10 +276,11 @@ double precision function ao_eplf_integral(i,j,gmma,center)
ASSERT(i<=ao_num)
ASSERT(j<=ao_num)
ao_eplf_integral = 0.
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
integral(p,q) = &
ao_eplf_integral_primitive_oneD( &
integral = &
ao_eplf_integral_primitive_oneD( &
ao_expo(p,i), &
nucl_coord(ao_nucl(i),1), &
ao_power(i,1), &
@ -298,7 +289,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
ao_power(j,1), &
gmma, &
center(1)) * &
ao_eplf_integral_primitive_oneD( &
ao_eplf_integral_primitive_oneD( &
ao_expo(p,i), &
nucl_coord(ao_nucl(i),2), &
ao_power(i,2), &
@ -307,7 +298,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
ao_power(j,2), &
gmma, &
center(2)) * &
ao_eplf_integral_primitive_oneD( &
ao_eplf_integral_primitive_oneD( &
ao_expo(p,i), &
nucl_coord(ao_nucl(i),3), &
ao_power(i,3), &
@ -316,19 +307,7 @@ double precision function ao_eplf_integral(i,j,gmma,center)
ao_power(j,3), &
gmma, &
center(3))
enddo
enddo
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
integral(p,q) = integral(p,q)*ao_coef(p,i)*ao_coef(q,j)
enddo
enddo
ao_eplf_integral = 0.
do q=1,ao_prim_num(j)
do p=1,ao_prim_num(i)
ao_eplf_integral = ao_eplf_integral + integral(p,q)
ao_eplf_integral = ao_eplf_integral + integral*ao_coef(p,i)*ao_coef(q,j)
enddo
enddo

40
mo.irp.f
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@ -28,6 +28,26 @@ BEGIN_PROVIDER [ integer, mo_active_num ]
END_PROVIDER
BEGIN_PROVIDER [ real, mo_occ, (mo_num) ]
implicit none
BEGIN_DOC
! Occupation numbers of molecular orbitals
END_DOC
double precision, allocatable :: buffer(:)
allocate ( buffer(mo_tot_num) )
!$OMP CRITICAL (qcio_critical)
call qcio_get_mo_occupation(buffer)
!$OMP END CRITICAL (qcio_critical)
integer :: i
do i=1,mo_num
mo_occ(i) = buffer(i)
enddo
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_num ]
implicit none
@ -40,15 +60,6 @@ BEGIN_PROVIDER [ integer, mo_num ]
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_occ_num ]
implicit none
BEGIN_DOC
! Number of occupied molecular orbitals
END_DOC
mo_occ_num = mo_closed_num + mo_active_num
END_PROVIDER
BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
implicit none
@ -57,7 +68,8 @@ BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
END_DOC
integer :: i, j
double precision :: buffer(ao_num,mo_tot_num)
double precision, allocatable :: buffer(:,:)
allocate (buffer(ao_num,mo_tot_num))
!$OMP CRITICAL (qcio_critical)
call qcio_get_mo_matrix(buffer)
@ -67,6 +79,7 @@ BEGIN_PROVIDER [ real, mo_coef, (ao_num,mo_num) ]
mo_coef(i,j) = buffer(i,j)
enddo
enddo
deallocate (buffer)
END_PROVIDER
@ -113,7 +126,11 @@ BEGIN_PROVIDER [ logical, mo_is_closed, (mo_num) ]
! mo_is_active : True if mo(i) is an active orbital
END_DOC
character :: buffer(mo_tot_num)
character, allocatable :: buffer(:)
allocate (buffer(mo_num))
!$OMP CRITICAL (qcio_critical)
call qcio_get_mo_classif(buffer)
!$OMP END CRITICAL
integer :: i
do i=1,mo_num
@ -128,6 +145,7 @@ BEGIN_PROVIDER [ logical, mo_is_closed, (mo_num) ]
mo_is_active(i) = .False.
endif
enddo
deallocate (buffer)
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_tot_num ]

8
nuclei.irp.f
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@ -19,7 +19,8 @@ BEGIN_PROVIDER [ real, nucl_charge, (nucl_num) ]
! Nuclear charge
END_DOC
double precision :: buffer(nucl_num)
double precision,allocatable :: buffer(:)
allocate(buffer(nucl_num))
!$OMP CRITICAL (qcio_critical)
call qcio_get_geometry_charge(buffer)
!$OMP END CRITICAL (qcio_critical)
@ -28,6 +29,7 @@ BEGIN_PROVIDER [ real, nucl_charge, (nucl_num) ]
do i=1,nucl_num
nucl_charge(i) = buffer(i)
enddo
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ real, nucl_coord, (nucl_num,3) ]
@ -36,7 +38,8 @@ BEGIN_PROVIDER [ real, nucl_coord, (nucl_num,3) ]
BEGIN_DOC
! Nuclear coordinates
END_DOC
double precision :: buffer(3,nucl_num)
double precision, allocatable :: buffer(:,:)
allocate (buffer(3,nucl_num))
!$OMP CRITICAL (qcio_critical)
call qcio_get_geometry_coord(buffer)
@ -48,6 +51,7 @@ BEGIN_PROVIDER [ real, nucl_coord, (nucl_num,3) ]
nucl_coord(j,i) = buffer(i,j)
enddo
enddo
deallocate(buffer)
END_PROVIDER

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test/QCIO_File/mo/fitcusp
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@ -1 +1 @@
T
F

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test/QCIO_File/random/number
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@ -1 +1 @@
0.539373520750000E+11
0.549308735950000E+11

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test/QCIO_File/simulation/time_step
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@ -1 +1 @@
0.596046447753906E+00
2.000000000000000E-01

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@ -1 +1 @@
10
10

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