LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-12-12 23:43:32 +01:00
Code Releases Activity

Added some .irp.f files

Browse Source
This commit is contained in:
Anthony Scemama 2015-12-19 03:29:52 +01:00
parent 8542c1a110
commit ea185b405f
17 changed files with 4558 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
README.md
View File

@ -26,9 +26,13 @@ diffusion Monte Carlo algorithm.
in Cloud environments (rance Grilles) coupled to supercomputers
*Warning*: QMC=Chem is under the GPLv2 license. Any modifications to or
software including (via compiler) GPL-licensed code must also be made available
under the GPL along with build & install instructions.
Warnings:
* QMC=Chem is under the GPLv2 license. Any modifications to or
software including (via compiler) GPL-licensed code must also be made available
under the GPL along with build & install instructions.
* Pseudopotentials are about to change in EZFIO database. Current calculations
will not be compatible with future versions
Requirements
------------

11
src/constants.F Normal file
View File

@ -0,0 +1,11 @@
real, parameter :: pi=3.14159265359
real, parameter :: two_pi=3.14159265359*2.
real, parameter :: sqpi=1.77245385091
real, parameter :: sq3=1.7320508075688772
real, parameter :: one_over_sqpi = 0.5641895835477563
double precision, parameter :: dpi=3.14159265359d0
double precision, parameter :: dsqpi=1.77245385091d0
double precision, parameter :: dsq3=1.7320508075688772d0
double precision, parameter :: dtwo_pi=3.14159265359d0*2.d0
double precision, parameter :: dfour_pi=3.14159265359d0*4.d0

1551
src/det.irp.f Normal file
View File

File diff suppressed because it is too large Load Diff

333
src/electrons.irp.f Normal file
View File

@ -0,0 +1,333 @@
BEGIN_PROVIDER [ double precision, xbrown, (elec_num_8,3) ]
BEGIN_DOC
! Brownian step. Built in Brownian_step subroutine.
END_DOC
integer :: i,l
xbrown = 0.d0
END_PROVIDER
BEGIN_PROVIDER [ integer, elec_alpha_num ]
&BEGIN_PROVIDER [ integer, elec_alpha_num_8 ]
implicit none
BEGIN_DOC
! Number of alpha electrons
END_DOC
integer, external :: mod_align
elec_alpha_num = -1
call get_electrons_elec_alpha_num(elec_alpha_num)
if (elec_alpha_num <= 0) then
call abrt(irp_here,'Number of alpha electrons should be > 0')
endif
elec_alpha_num_8 = mod_align(elec_alpha_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, elec_beta_num ]
&BEGIN_PROVIDER [ integer, elec_beta_num_8 ]
implicit none
BEGIN_DOC
! Number of beta electrons
END_DOC
integer, external :: mod_align
elec_beta_num = 0
call get_electrons_elec_beta_num(elec_beta_num)
if (elec_beta_num < 0) then
call abrt(irp_here,'Number of beta electrons should be >= 0')
endif
elec_beta_num_8 = mod_align(elec_beta_num)
END_PROVIDER
BEGIN_PROVIDER [ integer, elec_num ]
&BEGIN_PROVIDER [ integer, elec_num_8 ]
&BEGIN_PROVIDER [ integer, elec_num_1_8 ]
implicit none
BEGIN_DOC
! Number of electrons
END_DOC
integer, external :: mod_align
elec_num = elec_alpha_num + elec_beta_num
ASSERT ( elec_num > 0 )
elec_num_8 = mod_align(elec_num)
elec_num_1_8 = mod_align(elec_num+1)
END_PROVIDER
BEGIN_PROVIDER [ real, elec_coord_full, (elec_num+1,3,walk_num) ]
implicit none
BEGIN_DOC
! Electron coordinates of all walkers
! Component (elec_num+1,1,walk_num) contains the length realized by the walker.
! Initialized in init_walkers
END_DOC
integer :: i,k
real, allocatable :: buffer2(:,:,:)
if ( is_worker ) then
call get_elec_coord_full(elec_coord_full,size(elec_coord_full,1))
else
if (.not.do_prepare) then
allocate ( buffer2(elec_num+1,3,elec_coord_pool_size) )
call get_electrons_elec_coord_pool(buffer2)
do k=1,walk_num
do i=1,elec_num+1
elec_coord_full(i,1,k) = buffer2(i,1,k)
elec_coord_full(i,2,k) = buffer2(i,2,k)
elec_coord_full(i,3,k) = buffer2(i,3,k)
enddo
enddo
deallocate ( buffer2 )
else
elec_coord_full = 0.
endif
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, elec_coord_pool_size ]
implicit none
BEGIN_DOC
! Size of the pool of electron coordinates
END_DOC
elec_coord_pool_size = walk_num_tot
call get_electrons_elec_coord_pool_size(elec_coord_pool_size)
call iinfo(irp_here,'elec_coord_pool_size',elec_coord_pool_size)
END_PROVIDER
BEGIN_PROVIDER [ real, elec_coord, (elec_num_1_8,3) ]
implicit none
BEGIN_DOC
! Electron coordinates
END_DOC
integer :: i, k
elec_coord = 0.
do k=1,3
do i=1,elec_num+1
elec_coord(i,k) = elec_coord_full(i,k,walk_i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, elec_coord_transp, (8,elec_num)
implicit none
BEGIN_DOC
! Transposed array of elec_coord
END_DOC
integer :: i, k
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
elec_coord_transp = 0.
endif
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200)
do i=1,elec_num
elec_coord_transp(1,i) = elec_coord(i,1)
elec_coord_transp(2,i) = elec_coord(i,2)
elec_coord_transp(3,i) = elec_coord(i,3)
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, elec_dist, (elec_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, elec_dist_vec_x, (elec_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, elec_dist_vec_y, ((-simd_sp+1):elec_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, elec_dist_vec_z, ((-2*simd_sp+1):elec_num_8,elec_num) ]
implicit none
BEGIN_DOC
! Electron-electron distances
END_DOC
integer :: ie1, ie2, l
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
!DIR$ VECTOR ALIGNED
elec_dist = 0.
!DIR$ VECTOR ALIGNED
elec_dist_vec_x = 0.
!DIR$ VECTOR ALIGNED
elec_dist_vec_y = 0.
!DIR$ VECTOR ALIGNED
elec_dist_vec_z = 0.
endif
do ie2 = 1,elec_num
real :: x, y, z
x = elec_coord(ie2,1)
y = elec_coord(ie2,2)
z = elec_coord(ie2,3)
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200)
do ie1 = 1,elec_num
elec_dist_vec_x(ie1,ie2) = elec_coord(ie1,1) - x
elec_dist_vec_y(ie1,ie2) = elec_coord(ie1,2) - y
elec_dist_vec_z(ie1,ie2) = elec_coord(ie1,3) - z
enddo
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200)
do ie1 = 1,elec_num
elec_dist(ie1,ie2) = sqrt( &
elec_dist_vec_x(ie1,ie2)*elec_dist_vec_x(ie1,ie2) + &
elec_dist_vec_y(ie1,ie2)*elec_dist_vec_y(ie1,ie2) + &
elec_dist_vec_z(ie1,ie2)*elec_dist_vec_z(ie1,ie2) )
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, nucl_elec_dist, (nucl_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, nucl_elec_dist_vec, (3,nucl_num,elec_num) ]
implicit none
BEGIN_DOC
! Electron-nucleus distances |r_elec - R_nucl|
END_DOC
integer :: i,j,l
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
!DIR$ VECTOR ALIGNED
nucl_elec_dist = 0.
!DIR$ VECTOR ALIGNED
nucl_elec_dist_vec = 0.
endif
do i = 1,elec_num
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j = 1,nucl_num
nucl_elec_dist_vec(1,j,i) = elec_coord_transp(1,i) - nucl_coord(j,1)
nucl_elec_dist_vec(2,j,i) = elec_coord_transp(2,i) - nucl_coord(j,2)
nucl_elec_dist_vec(3,j,i) = elec_coord_transp(3,i) - nucl_coord(j,3)
enddo
enddo
do i = 1,elec_num
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j = 1,nucl_num
nucl_elec_dist(j,i) = (elec_coord(i,1) - nucl_coord(j,1)) &
* (elec_coord(i,1) - nucl_coord(j,1)) &
+ (elec_coord(i,2) - nucl_coord(j,2)) &
* (elec_coord(i,2) - nucl_coord(j,2)) &
+ (elec_coord(i,3) - nucl_coord(j,3)) &
* (elec_coord(i,3) - nucl_coord(j,3))
nucl_elec_dist(j,i) = max(1.e-6,sqrt(nucl_elec_dist(j,i)))
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, elec_num_2, (2) ]
BEGIN_DOC
! Number of alpha and beta electrons in an array
END_DOC
elec_num_2(1) = elec_alpha_num
elec_num_2(2) = elec_beta_num
END_PROVIDER
BEGIN_PROVIDER [ integer, elec_spin, (elec_num) ]
implicit none
BEGIN_DOC
! Electron spin. +1 for alpha and -1 for beta
END_DOC
integer :: i
do i=1,elec_alpha_num
elec_spin(i) = 1
enddo
do i=elec_alpha_num+1,elec_num
elec_spin(i) = -1
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, elec_dist_inv, (elec_num_8,elec_num) ]
implicit none
BEGIN_DOC
! 1/rij matrix
END_DOC
integer :: i,j
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
elec_dist_inv = 0.
endif
do i=1,elec_num
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200)
do j=1,elec_num
elec_dist_inv(j,i) = 1./(elec_dist(j,i)+1.e-12)
enddo
elec_dist_inv(i,i) = 0.
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, nucl_elec_dist_inv, (nucl_num_8,elec_num) ]
implicit none
BEGIN_DOC
! 1/rij matrix
END_DOC
integer :: i,j
do j=1,elec_num
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do i=1,nucl_num
nucl_elec_dist_inv(i,j) = 1./nucl_elec_dist(i,j)
enddo
enddo
END_PROVIDER
subroutine save_elec_coord_full
implicit none
BEGIN_DOC
! Save the electron coordinates to disk
END_DOC
integer :: i,k,l
real, allocatable :: buffer2(:,:,:)
allocate ( buffer2(elec_num+1,3,elec_coord_pool_size) )
k=0
do l=1,elec_coord_pool_size
k = k+1
if (k == walk_num+1) then
k=1
endif
do i=1,elec_num+1
buffer2(i,1,l) = elec_coord_full(i,1,k)
buffer2(i,2,l) = elec_coord_full(i,2,k)
buffer2(i,3,l) = elec_coord_full(i,3,k)
enddo
enddo
call ezfio_set_electrons_elec_coord_pool(buffer2)
deallocate ( buffer2 )
end

182
src/ezfio_interface.irp.f Normal file
View File

@ -0,0 +1,182 @@
BEGIN_SHELL [ /usr/bin/python ]
data = [ \
("electrons_elec_coord_pool_size" , "integer" , "" ),
("electrons_elec_coord_pool" , "real" , "(elec_num+1,3,elec_coord_pool_size)" ),
("nuclei_nucl_num" , "integer" , "" ),
("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
("nuclei_nucl_fitcusp_radius" , "real" , "(nucl_num)" ),
("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
("electrons_elec_fitcusp_radius" , "real" , "" ),
("electrons_elec_alpha_num" , "integer" , "" ),
("electrons_elec_beta_num" , "integer" , "" ),
("electrons_elec_walk_num" , "integer" , "" ),
("electrons_elec_walk_num_tot" , "integer" , "" ),
("ao_basis_ao_num" , "integer" , "" ),
("ao_basis_ao_prim_num" , "integer" , "(ao_num)" ),
("ao_basis_ao_nucl" , "integer" , "(ao_num)" ),
("ao_basis_ao_power" , "integer" , "(ao_num,3)" ),
("ao_basis_ao_expo" , "real" , "(ao_num,ao_prim_num_max)" ),
("ao_basis_ao_coef" , "real" , "(ao_num,ao_prim_num_max)" ),
("jastrow_jast_a_up_up" , "real" , "" ),
("jastrow_jast_a_up_dn" , "real" , "" ),
("jastrow_jast_b_up_up" , "real" , "" ),
("jastrow_jast_b_up_dn" , "real" , "" ),
("jastrow_jast_pen" , "real" , "(nucl_num)" ),
("jastrow_jast_eeN_e_a" , "real" , "" ),
("jastrow_jast_eeN_e_b" , "real" , "" ),
("jastrow_jast_eeN_N" , "real" , "(nucl_num)" ),
("jastrow_jast_core_a1" , "real" , "(nucl_num)" ),
("jastrow_jast_core_a2" , "real" , "(nucl_num)" ),
("jastrow_jast_core_b1" , "real" , "(nucl_num)" ),
("jastrow_jast_core_b2" , "real" , "(nucl_num)" ),
("jastrow_jast_type" , "character*(32)", "" ),
("simulation_stop_time" , "integer" , "" ),
("simulation_equilibration" , "logical" , "" ),
("simulation_block_time" , "integer" , "" ),
("simulation_time_step" , "real" , "" ),
("simulation_method" , "character*(32)", "" ),
("simulation_save_data" , "logical" , "" ),
("simulation_print_level" , "integer" , "" ),
("simulation_do_nucl_fitcusp" , "logical" , "" ),
("simulation_sampling" , "character*(32)", "" ),
("simulation_ci_threshold" , "double precision" , "" ),
("simulation_http_server" , "character*(128)", "" ),
("simulation_md5_key" , "character*(32)" , "" ),
("simulation_e_ref" , "double precision" , "" ),
("simulation_do_run" , "logical " , "" ),
("pseudo_do_pseudo" , "logical " , "" ),
]
data_no_set = [\
("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_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_kl" , "double precision" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
("pseudo_pseudo_grid_rmax" , "double precision" , ""),
("pseudo_pseudo_grid_size" , "integer" , ""),
("pseudo_pseudo_klocmax" , "integer" , ""),
("pseudo_pseudo_kmax" , "integer" , ""),
("pseudo_pseudo_lmax" , "integer" , ""),
("pseudo_pseudo_n_k" , "integer" , "(nucl_num,pseudo_klocmax)"),
("pseudo_pseudo_n_kl" , "integer" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
("pseudo_pseudo_v_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
("pseudo_pseudo_v_kl" , "double precision" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
("spindeterminants_n_det_alpha" , "integer" , ""),
("spindeterminants_n_det_beta" , "integer" , ""),
("spindeterminants_n_det" , "integer" , ""),
("spindeterminants_n_int" , "integer" , ""),
("spindeterminants_bit_kind" , "integer" , ""),
("spindeterminants_n_states" , "integer" , ""),
("spindeterminants_psi_det_alpha" , "integer*8" , "(N_int*bit_kind/8,det_alpha_num)"),
("spindeterminants_psi_det_beta" , "integer*8" , "(N_int*bit_kind/8,det_beta_num)"),
("spindeterminants_psi_coef_matrix_rows" , "integer" , "(det_num_input)"),
("spindeterminants_psi_coef_matrix_columns" , "integer" , "(det_num_input)"),
("spindeterminants_psi_coef_matrix_values" , "double precision" , "(det_num_input,N_states)"),
]
def do_subst(t0,d):
t = t0
t = t.replace("$X",d[0])
t = t.replace("$T",d[1])
t = t.replace("$D",d[2])
if d[1].startswith("character"):
size = d[1].split("*")[1][1:-1]
u = "character"
elif d[1].startswith("double precision"):
u = d[1].replace(" ","_")
size = "1"
elif "*" in d[1]:
size = "1"
u = d[1].replace("*","")
else:
size = "1"
u = d[1]
t = t.replace("$U",u)
if d[2] == "":
t = t.replace("$S",size)
else:
if size == "1":
t = t.replace("$S","size(res)")
else:
t = t.replace("$S","%s*size(res)"%(size))
provide = ""
tmp = d[2].replace('(','').replace(')','')
for i in "+-*/":
tmp = tmp.replace(i,',')
for i in tmp.split(','):
if ":" in i:
i = i.split(':')[1]
try:
eval(i+"+1")
except NameError:
provide += " PROVIDE "+i+"\n"
t = t.replace("$P",provide)
print t
t0 = """
subroutine get_$X(res)
implicit none
BEGIN_DOC
! Calls EZFIO subroutine to get $X
END_DOC
$T :: res$D
integer :: ierr, i
logical :: exists
PROVIDE ezfio_filename
$P
if (.not.is_worker) then
call ezfio_has_$X(exists)
if (exists) then
call ezfio_get_$X(res)
call ezfio_free_$X
else
call ezfio_set_$X(res)
endif
else
call zmq_ezfio_has('$X',exists)
if (exists) then
call zmq_ezfio_get_$U('$X',res,$S)
endif
endif
end
"""
t1 = """
subroutine get_$X(res)
implicit none
BEGIN_DOC
! Calls EZFIO subroutine to get $X
END_DOC
$T :: res$D
integer :: ierr
PROVIDE ezfio_filename
$P
if (.not.is_worker) then
call ezfio_get_$X(res)
call ezfio_free_$X
else
call zmq_ezfio_get_$U('$X',res,$S)
endif
end
"""
for i,d in enumerate(data):
do_subst(t0,d)
for i,d in enumerate(data_no_set):
i += len(data)
do_subst(t1,d)
END_SHELL

22
src/finish.irp.f Normal file
View File

@ -0,0 +1,22 @@
subroutine abrt (here,message)
implicit none
character*(*) :: here
character*(*) :: message
write(0,*) '-------------------------'
write(0,*) 'Error in '//trim(here)//':'
write(0,*) '-------------------------'
write(0,*) trim(message)//'.'
write(0,*) '-------------------------'
if (is_worker) then
call worker_log(here,message)
call sleep(2)
endif
call finish()
stop
end
subroutine finish()
implicit none
call ezfio_finish()
end

693
src/mo.irp.f Normal file
View File

@ -0,0 +1,693 @@
BEGIN_PROVIDER [ integer, mo_num ]
&BEGIN_PROVIDER [ integer, mo_num_8 ]
implicit none
BEGIN_DOC
! Number of Molecular orbitals
END_DOC
integer, external :: mod_align
mo_num = maxval(present_mos)
call iinfo(irp_here,'mo_num',mo_num)
mo_num_8 = mod_align(mo_num)
END_PROVIDER
BEGIN_PROVIDER [ real, mo_coef_input, (ao_num_8,mo_tot_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients read from the input file
END_DOC
integer :: i, j
real,allocatable :: buffer(:,:)
allocate (buffer(ao_num,mo_tot_num))
buffer = 0.
call get_mo_basis_mo_coef(buffer)
do i=1,mo_tot_num
do j=1,ao_num
mo_coef_input(j,i) = buffer(j,i)
enddo
do j=ao_num+1,ao_num_8
mo_coef_input(j,i) = 0.
enddo
call set_order(mo_coef_input(1,i),ao_nucl_sort_idx,ao_num)
enddo
deallocate(buffer)
END_PROVIDER
BEGIN_PROVIDER [ real, mo_scale ]
&BEGIN_PROVIDER [ real, mo_norm ]
implicit none
BEGIN_DOC
! Scaling factor for MOs to keep the determinant in a defined domain
END_DOC
mo_scale = 1.d0/(0.4d0*log(float(elec_num+1)))
mo_norm = mo_scale*mo_scale
END_PROVIDER
BEGIN_PROVIDER [ real, mo_coef, (ao_num_8,mo_num_8) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients
END_DOC
integer :: i, j
do j=1,mo_num
do i=1,ao_num_8
mo_coef(i,j) = mo_coef_input(i,j)
enddo
enddo
do j =mo_num+1,mo_num_8
!DIR$ VECTOR ALIGNED
do i=1,ao_num_8
mo_coef(i,j) = 0.
enddo
enddo
! Input MOs are not needed any more
FREE mo_coef_input
real :: f
f = 1./mo_scale
do j=1,mo_num
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (2000)
do i=1,ao_num_8
mo_coef(i,j) *= f
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, mo_coef_transp, (mo_num_8,ao_num_8) ]
implicit none
BEGIN_DOC
! Transpose of the Molecular orbital coefficients
END_DOC
call transpose(mo_coef,ao_num_8,mo_coef_transp,mo_num_8,ao_num_8,mo_num_8)
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_coef_transp_non_zero_idx, (0:mo_num,ao_num) ]
&BEGIN_PROVIDER [ real, mo_coef_transp_sparsity ]
implicit none
BEGIN_DOC
! Indices of the non-zero elements of the transpose of the Molecular
! orbital coefficients
END_DOC
integer :: i, j
integer :: idx
mo_coef_transp_sparsity = 0.
do j=1,ao_num
idx = 0
do i=1,mo_num
if (mo_coef_transp(i,j) /= 0.) then
idx += 1
mo_coef_transp_non_zero_idx(idx,j) = i
endif
enddo
mo_coef_transp_non_zero_idx(0,j) = idx
mo_coef_transp_sparsity += float(idx)
enddo
mo_coef_transp_sparsity *= 1./(mo_num*ao_num)
END_PROVIDER
BEGIN_PROVIDER [ real, mo_coef_transp_present, (num_present_mos_8,ao_num_8) ]
implicit none
BEGIN_DOC
! mo_coef_transp without MOs absent in all determinants
END_DOC
integer :: i,j,n
mo_coef_transp_present = 0.
do i=1,ao_num
do j=1,num_present_mos
mo_coef_transp_present(j,i) = mo_coef_transp(present_mos(j),i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, mo_value_transp, ((-simd_sp+1):mo_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, mo_grad_transp_x, ((-2*simd_sp+1):mo_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, mo_grad_transp_y, ((-3*simd_sp+1):mo_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, mo_grad_transp_z, ((-4*simd_sp+1):mo_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, mo_lapl_transp, ((-5*simd_sp+1):mo_num_8,elec_num) ]
implicit none
BEGIN_DOC
! Values, gradients, laplacians of the molecular orbitals
!
! Arrays are padded for efficiency
END_DOC
integer :: i, j, k, l, m
PROVIDE primitives_reduced
if (do_nucl_fitcusp) then
PROVIDE nucl_fitcusp_param
PROVIDE nucl_elec_dist_vec
PROVIDE nucl_elec_dist_inv
endif
do i=1,elec_num
if (i>1) then
ao_elec = i
TOUCH ao_elec
endif
if (num_present_mos == mo_num) then
call sparse_full_mv(mo_coef_transp,mo_num_8, &
ao_value_block(1),ao_num_8, &
ao_grad_block_x(1), &
ao_grad_block_y(1), &
ao_grad_block_z(1), &
ao_lapl_block(1), &
ao_value_non_zero_idx(0), &
mo_value_transp(1,i),mo_num_8, &
mo_grad_transp_x(1,i), &
mo_grad_transp_y(1,i), &
mo_grad_transp_z(1,i), &
mo_lapl_transp(1,i), &
ao_num)
else
call sparse_full_mv(mo_coef_transp_present,num_present_mos_8, &
ao_value_block(1),ao_num_8, &
ao_grad_block_x(1), &
ao_grad_block_y(1), &
ao_grad_block_z(1), &
ao_lapl_block(1), &
ao_value_non_zero_idx(0), &
mo_value_transp(1,i),mo_num_8, &
mo_grad_transp_x(1,i), &
mo_grad_transp_y(1,i), &
mo_grad_transp_z(1,i), &
mo_lapl_transp(1,i), &
ao_num)
do j=num_present_mos,1,-1
mo_value_transp (present_mos(j),i) = mo_value_transp (j,i)
mo_grad_transp_x(present_mos(j),i) = mo_grad_transp_x(j,i)
mo_grad_transp_y(present_mos(j),i) = mo_grad_transp_y(j,i)
mo_grad_transp_z(present_mos(j),i) = mo_grad_transp_z(j,i)
mo_lapl_transp (present_mos(j),i) = mo_lapl_transp (j,i)
if (present_mos(j) == j) then
exit
endif
enddo
endif
if (do_nucl_fitcusp) then
real :: r, r2, r_inv, d, expzr, Z, Z2, a, b, c, phi, rx, ry, rz
do k=1,nucl_num
r = nucl_elec_dist(k,i)
if (r > nucl_fitcusp_radius(k)) then
cycle
endif
r_inv = nucl_elec_dist_inv(k,i)
!DIR$ LOOP COUNT (500)
do j=1,mo_num
mo_value_transp(j,i) = mo_value_transp(j,i) + nucl_fitcusp_param(1,j,k) +&
r * (nucl_fitcusp_param(2,j,k) + &
r * (nucl_fitcusp_param(3,j,k) + &
r * nucl_fitcusp_param(4,j,k) ))
mo_lapl_transp(j,i) = mo_lapl_transp(j,i) + &
nucl_fitcusp_param(2,j,k)*(r_inv+r_inv) + &
6.*nucl_fitcusp_param(3,j,k) + &
r * 12.*nucl_fitcusp_param(4,j,k)
c = r_inv * (nucl_fitcusp_param(2,j,k) + &
r * (2.*nucl_fitcusp_param(3,j,k) + &
r * 3.*nucl_fitcusp_param(4,j,k) ))
mo_grad_transp_x(j,i) = mo_grad_transp_x(j,i) + nucl_elec_dist_vec(1,k,i)*c
mo_grad_transp_y(j,i) = mo_grad_transp_y(j,i) + nucl_elec_dist_vec(2,k,i)*c
mo_grad_transp_z(j,i) = mo_grad_transp_z(j,i) + nucl_elec_dist_vec(3,k,i)*c
enddo
exit
enddo ! k
endif
enddo ! i
ao_elec = 1
SOFT_TOUCH ao_elec
if (do_prepare) then
real :: lambda, t
! Scale off-diagonal elements
t = prepare_walkers_t
do i=1,mo_num
!DIR$ LOOP COUNT (100)
do j=1,elec_alpha_num
if (i /= j) then
mo_value_transp(i,j) *= t
mo_grad_transp_x(i,j) *= t
mo_grad_transp_y(i,j) *= t
mo_grad_transp_z(i,j) *= t
mo_lapl_transp(i,j) *= t
endif
enddo
!DIR$ LOOP COUNT (100)
do j=1,elec_beta_num
if (i /= j) then
mo_value_transp(i,j+elec_alpha_num) *= t
mo_grad_transp_x(i,j+elec_alpha_num) *= t
mo_grad_transp_y(i,j+elec_alpha_num) *= t
mo_grad_transp_z(i,j+elec_alpha_num) *= t
mo_lapl_transp(i,j+elec_alpha_num) *= t
endif
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ real, mo_value, (elec_num_8,mo_num) ]
implicit none
BEGIN_DOC
! Values of the molecular orbitals
END_DOC
integer :: i,j
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
PROVIDE primitives_reduced
!DIR$ VECTOR ALIGNED
mo_value = 0.
endif
call transpose(mo_value_transp(1,1),mo_num_8+simd_sp,mo_value,elec_num_8,mo_num,elec_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_grad_x, (elec_num_8,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_grad_y, (elec_num_8,mo_num) ]
&BEGIN_PROVIDER [ double precision, mo_grad_z, (elec_num_8,mo_num) ]
implicit none
BEGIN_DOC
! Gradients of the molecular orbitals
END_DOC
integer :: i,j
integer, save :: ifirst = 0
if (ifirst == 0) then
!DIR$ VECTOR ALIGNED
mo_grad_x = 0.d0
!DIR$ VECTOR ALIGNED
mo_grad_y = 0.d0
!DIR$ VECTOR ALIGNED
mo_grad_z = 0.d0
ifirst = 1
PROVIDE primitives_reduced
endif
! Transpose x last for cache efficiency
call transpose_to_dp(mo_grad_transp_y(1,1),mo_num_8+3*simd_sp,mo_grad_y(1,1),elec_num_8,mo_num,elec_num)
call transpose_to_dp(mo_grad_transp_z(1,1),mo_num_8+4*simd_sp,mo_grad_z(1,1),elec_num_8,mo_num,elec_num)
call transpose_to_dp(mo_grad_transp_x(1,1),mo_num_8+2*simd_sp,mo_grad_x(1,1),elec_num_8,mo_num,elec_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_grad_lapl, (4,elec_num,mo_num) ]
implicit none
BEGIN_DOC
! Gradients and laplacian
END_DOC
integer :: i,j
do j=1,mo_num
do i=1,elec_num
mo_grad_lapl(1,i,j) = mo_grad_x(i,j)
mo_grad_lapl(2,i,j) = mo_grad_y(i,j)
mo_grad_lapl(3,i,j) = mo_grad_z(i,j)
mo_grad_lapl(4,i,j) = mo_lapl (i,j)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_lapl, (elec_num_8,mo_num) ]
implicit none
BEGIN_DOC
! Laplacians of the molecular orbitals
END_DOC
integer :: i,j
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
PROVIDE primitives_reduced
!DIR$ VECTOR ALIGNED
mo_lapl = 0.d0
endif
call transpose_to_dp(mo_lapl_transp(1,1),mo_num_8+5*simd_sp,mo_lapl,elec_num_8,mo_num,elec_num)
END_PROVIDER
BEGIN_PROVIDER [ real, prepare_walkers_t ]
implicit none
BEGIN_DOC
! prepare_walkers_t : scaling of the off-diagonal elements
! of the mo_value matrix
END_DOC
prepare_walkers_t = 1.
END_PROVIDER
BEGIN_PROVIDER [ integer, mo_tot_num ]
BEGIN_DOC
! Total number of MOs in the EZFIO file
END_DOC
mo_tot_num = -1
call get_mo_basis_mo_tot_num(mo_tot_num)
if (mo_tot_num <= 0) then
call abrt(irp_here,'Total number of MOs can''t be <0')
endif
call iinfo(irp_here,'mo_tot_num',mo_tot_num)
END_PROVIDER
!-----------------
! Fit cusp
!-----------------
BEGIN_PROVIDER [ double precision , mo_value_at_nucl, (mo_num_8,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the molecular orbitals at the nucleus without the
! S components of the current nucleus
END_DOC
integer :: i, j, k, l
real :: ao_value_at_nucl_no_S(ao_num)
do k=1,nucl_num
point(1) = nucl_coord(k,1)
point(2) = nucl_coord(k,2)
point(3) = nucl_coord(k,3)
TOUCH point
PROVIDE ao_value_p
!DIR$ LOOP COUNT (2000)
do i=1,ao_num
if (ao_nucl(i) /= k) then
ao_value_at_nucl_no_S(i) = ao_value_p(i)
else
ao_value_at_nucl_no_S(i) = 0.
endif
enddo
integer :: jj
do jj=1,num_present_mos
j = present_mos(jj)
mo_value_at_nucl(j,k) = 0.
!DIR$ VECTOR ALIGNED
do i=1,ao_num
mo_value_at_nucl(j,k) = mo_value_at_nucl(j,k) + mo_coef(i,j)*ao_value_at_nucl_no_S(i)
enddo
enddo
enddo
FREE ao_value_p ao_grad_p ao_lapl_p ao_axis_grad_p ao_oned_grad_p ao_oned_prim_grad_p ao_oned_lapl_p ao_axis_lapl_p ao_oned_prim_lapl_p ao_oned_p ao_oned_prim_p ao_axis_p ao_axis_power_p
SOFT_TOUCH point
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_value_at_fitcusp_radius, (ao_num_8,nucl_num) ]
&BEGIN_PROVIDER [ double precision, ao_grad_at_fitcusp_radius, (ao_num_8,nucl_num) ]
&BEGIN_PROVIDER [ double precision, ao_lapl_at_fitcusp_radius, (ao_num_8,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the atomic orbitals without S components on atoms
END_DOC
integer :: i, j, k
do k=1,nucl_num
point(1) = nucl_coord(k,1)
point(2) = nucl_coord(k,2)
point(3) = nucl_coord(k,3)+ nucl_fitcusp_radius(k)
TOUCH point
!DIR$ LOOP COUNT (2000)
do j=1,ao_num
ao_value_at_fitcusp_radius(j,k) = ao_value_p(j)
ao_grad_at_fitcusp_radius(j,k) = ao_grad_p(j,3)
ao_lapl_at_fitcusp_radius(j,k) = ao_lapl_p(j)
if ( (ao_nucl(j) /= k).or.(ao_power(j,4) >0) ) then
ao_value_at_fitcusp_radius(j,k) = 0.
ao_grad_at_fitcusp_radius(j,k) = 0.
ao_lapl_at_fitcusp_radius(j,k) = 0.
endif
enddo
enddo
FREE ao_value_p ao_grad_p ao_lapl_p ao_axis_grad_p ao_oned_grad_p ao_oned_prim_grad_p ao_oned_lapl_p ao_axis_lapl_p ao_oned_prim_lapl_p ao_oned_p ao_oned_prim_p ao_axis_p ao_axis_power_p
SOFT_TOUCH point
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_value_at_fitcusp_radius, (mo_num_8,nucl_num) ]
&BEGIN_PROVIDER [ double precision, mo_grad_at_fitcusp_radius, (mo_num_8,nucl_num) ]
&BEGIN_PROVIDER [ double precision, mo_lapl_at_fitcusp_radius, (mo_num_8,nucl_num) ]
implicit none
BEGIN_DOC
! Values of the molecular orbitals without S components on atoms
END_DOC
integer :: i, j, k, l
do k=1,nucl_num
do j=1,mo_num
mo_value_at_fitcusp_radius(j,k) = 0.d0
mo_grad_at_fitcusp_radius(j,k) = 0.d0
mo_lapl_at_fitcusp_radius(j,k) = 0.d0
!DIR$ VECTOR ALIGNED
do i=1,ao_num
mo_value_at_fitcusp_radius(j,k) = mo_value_at_fitcusp_radius(j,k) + mo_coef(i,j)*ao_value_at_fitcusp_radius(i,k)
mo_grad_at_fitcusp_radius(j,k) = mo_grad_at_fitcusp_radius(j,k) + mo_coef(i,j)*ao_grad_at_fitcusp_radius(i,k)
mo_lapl_at_fitcusp_radius(j,k) = mo_lapl_at_fitcusp_radius(j,k) + mo_coef(i,j)*ao_lapl_at_fitcusp_radius(i,k)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ real, nucl_fitcusp_param, (4,mo_num,nucl_num) ]
implicit none
BEGIN_DOC
! Parameters of the splines
END_DOC
integer :: i,k, niter
character*(80) :: message
nucl_fitcusp_param = 0.d0
do k=1,nucl_num
double precision :: r, Z
Z = nucl_charge(k)
if (Z < 1.d-2) then
! Avoid dummy atoms
cycle
endif
R = nucl_fitcusp_radius(k)
!DIR$ LOOP COUNT (500)
do i=1,mo_num
double precision :: lap_phi, grad_phi, phi, eta
lap_phi = mo_lapl_at_fitcusp_radius(i,k)
grad_phi = mo_grad_at_fitcusp_radius(i,k)
phi = mo_value_at_fitcusp_radius(i,k)
eta = mo_value_at_nucl(i,k)
nucl_fitcusp_param(1,i,k) = -(R*(2.d0*eta*Z-6.d0*grad_phi)+lap_phi*R*R+6.d0*phi)/(2.d0*R*Z-6.d0)
nucl_fitcusp_param(2,i,k) = (lap_phi*R*R*Z-6.d0*grad_phi*R*Z+6.d0*phi*Z+6.d0*eta*Z)/(2.d0*R*Z-6.d0)
nucl_fitcusp_param(3,i,k) = -(R*(-5.d0*grad_phi*Z-1.5d0*lap_phi)+lap_phi*R*R*Z+3.d0*phi*Z+&
3.d0*eta*Z+6.d0*grad_phi)/(R*R*Z-3.d0*R)
nucl_fitcusp_param(4,i,k) = (R*(-2.d0*grad_phi*Z-lap_phi)+0.5d0*lap_phi*R*R*Z+phi*Z+&
eta*Z+3.d0*grad_phi)/(R*R*R*Z-3.d0*R*R)
enddo
enddo
END_PROVIDER
subroutine sparse_full_mv(A,LDA, &
B1,LDB, &
B2, B3, B4, B5, indices, &
C1,LDC,C2,C3,C4,C5,an)
implicit none
BEGIN_DOC
! Performs a vectorized product between a dense matrix (the MO coefficients
! matrix) and 5 sparse vectors (the value, gradients and laplacian of the AOs).
END_DOC
integer, intent(in) :: an,LDA,LDB,LDC
integer, intent(in) :: indices(0:LDB)
real, intent(in) :: A(LDA,an)
real, intent(in) :: B1(LDB)
real, intent(in) :: B2(LDB)
real, intent(in) :: B3(LDB)
real, intent(in) :: B4(LDB)
real, intent(in) :: B5(LDB)
real, intent(out) :: C1(LDC)
real, intent(out) :: C2(LDC)
real, intent(out) :: C3(LDC)
real, intent(out) :: C4(LDC)
real, intent(out) :: C5(LDC)
!DIR$ ASSUME_ALIGNED A : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED B1 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED B2 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED B3 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED B4 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED B5 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED C1 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED C2 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED C3 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED C4 : $IRP_ALIGN
!DIR$ ASSUME_ALIGNED C5 : $IRP_ALIGN
integer :: kao, kmax, kmax2, kmax3
integer :: i,j,k
integer :: k_vec(8)
!DIR$ ATTRIBUTES ALIGN: $IRP_ALIGN :: k_vec
real :: d11, d12, d13, d14, d15
real :: d21, d22, d23, d24, d25
real :: d31, d32, d33, d34, d35
real :: d41, d42, d43, d44, d45
! LDC and LDA have to be factors of simd_sp
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (256)
!$OMP SIMD
do j=1,LDC
C1(j) = 0.
C2(j) = 0.
C3(j) = 0.
C4(j) = 0.
C5(j) = 0.
enddo
!$OMP END SIMD
kmax2 = ishft(indices(0),-2)
kmax2 = ishft(kmax2,2)
kmax3 = indices(0)
!DIR$ LOOP COUNT (200)
do kao=1,kmax2,4
k_vec(1) = indices(kao )
k_vec(2) = indices(kao+1)
k_vec(3) = indices(kao+2)
k_vec(4) = indices(kao+3)
d11 = B1(kao )
d21 = B1(kao+1)
d31 = B1(kao+2)
d41 = B1(kao+3)
d12 = B2(kao )
d22 = B2(kao+1)
d32 = B2(kao+2)
d42 = B2(kao+3)
!DIR$ LOOP COUNT (256)
do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED
!$OMP SIMD
do j=1,$IRP_ALIGN/4
C1(j+k) = C1(j+k) + A(j+k,k_vec(1))*d11 + A(j+k,k_vec(2))*d21&
+ A(j+k,k_vec(3))*d31 + A(j+k,k_vec(4))*d41
C2(j+k) = C2(j+k) + A(j+k,k_vec(1))*d12 + A(j+k,k_vec(2))*d22&
+ A(j+k,k_vec(3))*d32 + A(j+k,k_vec(4))*d42
enddo
!$OMP END SIMD
enddo
d13 = B3(kao )
d23 = B3(kao+1)
d33 = B3(kao+2)
d43 = B3(kao+3)
d14 = B4(kao )
d24 = B4(kao+1)
d34 = B4(kao+2)
d44 = B4(kao+3)
!DIR$ LOOP COUNT (256)
do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED
!$OMP SIMD
do j=1,$IRP_ALIGN/4
C3(j+k) = C3(j+k) + A(j+k,k_vec(1))*d13 + A(j+k,k_vec(2))*d23&
+ A(j+k,k_vec(3))*d33 + A(j+k,k_vec(4))*d43
C4(j+k) = C4(j+k) + A(j+k,k_vec(1))*d14 + A(j+k,k_vec(2))*d24&
+ A(j+k,k_vec(3))*d34 + A(j+k,k_vec(4))*d44
enddo
!$OMP END SIMD
enddo
d15 = B5(kao )
d25 = B5(kao+1)
d35 = B5(kao+2)
d45 = B5(kao+3)
!DIR$ LOOP COUNT (256)
do k=0,LDA-1,$IRP_ALIGN/4
!DIR$ VECTOR ALIGNED
!$OMP SIMD
do j=1,$IRP_ALIGN/4
C5(j+k) = C5(j+k) + A(j+k,k_vec(1))*d15 + A(j+k,k_vec(2))*d25&
+ A(j+k,k_vec(3))*d35 + A(j+k,k_vec(4))*d45
enddo
!$OMP END SIMD
enddo
enddo
!DIR$ LOOP COUNT (200)
do kao = kmax2+1, kmax3
k_vec(1) = indices(kao)
d11 = B1(kao)
d12 = B2(kao)
d13 = B3(kao)
d14 = B4(kao)
d15 = B5(kao)
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (256)
do k=0,LDA-1,simd_sp
!DIR$ VECTOR ALIGNED