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J_qmckl en & ee

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This commit is contained in:
AbdAmmar 2023-09-15 11:30:10 +02:00
parent a91de1ff03
commit bb155c0dfd
6 changed files with 213 additions and 4 deletions
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1
src/non_h_ints_mu/NEED
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@ -1,2 +1,3 @@
qmckl
ao_tc_eff_map
bi_ortho_mos

95
src/non_h_ints_mu/jast_deriv.irp.f
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@ -24,11 +24,15 @@
double precision :: v1b_r1, v1b_r2, u2b_r12
double precision :: grad1_v1b(3), grad1_u2b(3)
double precision :: dx, dy, dz
double precision :: time0, time1
double precision, external :: j12_mu, j1b_nucl
PROVIDE j1b_type
PROVIDE final_grid_points_extra
print*, ' providing grad1_u12_num & grad1_u12_squared_num ...'
call wall_time(time0)
grad1_u12_num = 0.d0
grad1_u12_squared_num = 0.d0
@ -112,6 +116,94 @@
!$OMP END DO
!$OMP END PARALLEL
elseif (j1b_type .eq. 1000) then
double precision :: f
f = 1.d0 / dble(elec_num - 1)
double precision, allocatable :: rij(:,:,:)
allocate( rij(3, 2, n_points_extra_final_grid) )
use qmckl
integer(qmckl_exit_code) :: rc
integer*8 :: npoints
npoints = n_points_extra_final_grid
double precision, allocatable :: gl(:,:,:)
allocate( gl(2,4,n_points_extra_final_grid) )
do ipoint = 1, n_points_final_grid ! r1
do jpoint = 1, n_points_extra_final_grid ! r2
rij(1:3, 1, jpoint) = final_grid_points (1:3, ipoint)
rij(1:3, 2, jpoint) = final_grid_points_extra(1:3, jpoint)
enddo
rc = qmckl_set_electron_coord(qmckl_ctx_jastrow, 'N', npoints, rij, npoints*6_8)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in set_electron_coord'
stop -1
endif
! ---
! e-e term
rc = qmckl_get_jastrow_champ_factor_ee_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in fact_ee_gl'
stop -1
endif
do jpoint = 1, n_points_extra_final_grid ! r2
grad1_u12_num(jpoint,ipoint,1) = gl(1,1,jpoint)
grad1_u12_num(jpoint,ipoint,2) = gl(1,2,jpoint)
grad1_u12_num(jpoint,ipoint,3) = gl(1,3,jpoint)
enddo
! ---
! e-e-n term
! rc = qmckl_get_jastrow_champ_factor_een_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
! if (rc /= QMCKL_SUCCESS) then
! print *, irp_here, 'qmckl error in fact_een_gl'
! stop -1
! endif
!
! do jpoint = 1, n_points_extra_final_grid ! r2
! grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + gl(1,1,jpoint)
! grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + gl(1,2,jpoint)
! grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + gl(1,3,jpoint)
! enddo
! ---
! e-n term
rc = qmckl_get_jastrow_champ_factor_en_gl(qmckl_ctx_jastrow, gl, 8_8*npoints)
if (rc /= QMCKL_SUCCESS) then
print *, irp_here, 'qmckl error in fact_en_gl'
stop -1
endif
do jpoint = 1, n_points_extra_final_grid ! r2
grad1_u12_num(jpoint,ipoint,1) = grad1_u12_num(jpoint,ipoint,1) + f * gl(1,1,jpoint)
grad1_u12_num(jpoint,ipoint,2) = grad1_u12_num(jpoint,ipoint,2) + f * gl(1,2,jpoint)
grad1_u12_num(jpoint,ipoint,3) = grad1_u12_num(jpoint,ipoint,3) + f * gl(1,3,jpoint)
enddo
do jpoint = 1, n_points_extra_final_grid ! r2
dx = grad1_u12_num(jpoint,ipoint,1)
dy = grad1_u12_num(jpoint,ipoint,2)
dz = grad1_u12_num(jpoint,ipoint,3)
grad1_u12_squared_num(jpoint,ipoint) = dx*dx + dy*dy + dz*dz
enddo
enddo
deallocate(gl, rij)
else
print *, ' j1b_type = ', j1b_type, 'not implemented yet'
@ -119,6 +211,9 @@
endif
call wall_time(time1)
print*, ' Wall time for grad1_u12_num & grad1_u12_squared_num (min) =', (time1-time0)/60.d0
END_PROVIDER
! ---

102
src/non_h_ints_mu/qmckl.irp.f Normal file
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@ -0,0 +1,102 @@
BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
use qmckl
implicit none
BEGIN_DOC
! Context for the QMCKL library
END_DOC
integer(qmckl_exit_code) :: rc
qmckl_ctx_jastrow = qmckl_context_create()
rc = qmckl_set_nucleus_num(qmckl_ctx_jastrow, nucl_num*1_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_nucleus_charge(qmckl_ctx_jastrow, nucl_charge, nucl_num*1_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_nucleus_coord(qmckl_ctx_jastrow, 'T', nucl_coord, nucl_num*3_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_electron_num(qmckl_ctx_jastrow, 1_8, 1_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
! Jastrow parameters
rc = qmckl_set_jastrow_champ_type_nucl_num (qmckl_ctx_jastrow, 2_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_type_nucl_vector (qmckl_ctx_jastrow, (/0_8,1_8,1_8/), 1_8*nucl_num)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_rescale_factor_ee (qmckl_ctx_jastrow, 0.6d0)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_rescale_factor_en (qmckl_ctx_jastrow, (/0.6d0, 0.6d0 /), 2_8 )
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_aord_num (qmckl_ctx_jastrow, 5_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_bord_num (qmckl_ctx_jastrow, 5_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_cord_num (qmckl_ctx_jastrow, 0_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
! double precision :: a_vector(12) = dble(&
! (/ 0.00000000, 0.00000000, -0.71168405, -0.44415699, -0.13865109, 0.07002267 , &
! 0.00000000, 0.00000000, -0.11379992, 0.04542846, 0.01696997, -0.01809299 /) )
! double precision :: b_vector(6) = dble(&
! (/ 0.00000000, 0.65603311, 0.14581988, 0.03138163, 0.00153156, -0.00447302 /) )
! double precision :: c_vector(46) = &
! (/ 1.06384279d0, -1.44303973d0, -0.92409833d0, 0.11845356d0, -0.02980776d0, &
! 1.07048863d0, 0.06009623d0, -0.01854872d0, -0.00915398d0, 0.01324198d0, &
! -0.00504959d0, -0.01202497d0, -0.00531644d0, 0.15101629d0, -0.00723831d0, &
! -0.00384182d0, -0.00295036d0, -0.00114583d0, 0.00158107d0, -0.00078107d0, &
! -0.00080000d0, -0.14140576d0, -0.00237271d0, -0.03006706d0, 0.01537009d0, &
! -0.02327226d0, 0.16502789d0, -0.01458259d0, -0.09946065d0, 0.00850029d0, &
! -0.02969361d0, -0.01159547d0, 0.00516313d0, 0.00405247d0, -0.02200886d0, &
! 0.03376709d0, 0.01277767d0, -0.01523013d0, -0.00739224d0, -0.00463953d0, &
! 0.00003174d0, -0.01421128d0, 0.00808140d0, 0.00612988d0, -0.00610632d0, &
! 0.01926215d0 /)
! a_vector = 0.d0
! b_vector = 0.d0
! c_vector = 0.d0
double precision :: a_vector(12) = dble(&
(/ 0.00000000 , 0.00000000, -0.45105821, -0.23519218, -0.03825391, 0.10072866, &
0.00000000 , 0.00000000, -0.06930592, -0.02909224, -0.00134650, 0.01477242 /) )
double precision :: b_vector(6) = dble(&
(/ 0.00000000, 0.00000000, 0.29217862, -0.00450671, -0.02925982, -0.01381532 /) )
double precision :: c_vector(46)
c_vector = 0.d0
rc = qmckl_set_jastrow_champ_a_vector(qmckl_ctx_jastrow, a_vector, 12_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
rc = qmckl_set_jastrow_champ_b_vector(qmckl_ctx_jastrow, b_vector, 6_8)
rc = qmckl_check(qmckl_ctx_jastrow, rc)
if (rc /= QMCKL_SUCCESS) stop -1
! rc = qmckl_set_jastrow_champ_c_vector(qmckl_ctx_jastrow, c_vector, 46_8)
! rc = qmckl_check(qmckl_ctx_jastrow, rc)
! if (rc /= QMCKL_SUCCESS) stop -1
END_PROVIDER

14
src/non_h_ints_mu/tc_integ_an.irp.f
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@ -106,8 +106,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
elseif(j1b_type .ge. 100) then
PROVIDE int2_grad1_u12_ao_num
int2_grad1_u12_ao = int2_grad1_u12_ao_num
! PROVIDE int2_grad1_u12_ao_num
! int2_grad1_u12_ao = int2_grad1_u12_ao_num
PROVIDE int2_grad1_u12_ao_num_1shot
int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
else
@ -222,8 +225,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
elseif(j1b_type .ge. 100) then
PROVIDE int2_grad1_u12_square_ao_num
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
! PROVIDE int2_grad1_u12_square_ao_num
! int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
PROVIDE int2_grad1_u12_square_ao_num_1shot
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
else

4
src/qmckl/README.md Normal file
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#QMCkl
Info related to the QMCkl library.

1
src/qmckl/qmckl.F90 Normal file
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#include <qmckl_f.F90>