comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

simint max_bases=4

Browse source
This commit is contained in:
edoapra 2026-01-30 12:51:05 -08:00
parent 2abcfb7fcb
commit 1c6f3b63f7
No known key found for this signature in database
GPG key ID: D1009E7D13E6525E
3 changed files with 13 additions and 13 deletions
Download patch file Download diff file Expand all files Collapse all files

1
src/NWints/simint/module/GNUmakefile
View file

@ -11,7 +11,6 @@ ifdef SIMINT_GRADIENT
LIB_DEFINES += -DSIMINT_GRADIENT
endif
HEADERS =
LIBRARY = libnwints.a

7
src/NWints/simint/module/nwcsim_module.F
View file

@ -7,11 +7,12 @@ c use ISO_FORTRAN_ENV
#define SIMINT_SCREEN_SCHWARZ 1
#define SIMINT_SCREEN_FASTSCHWARZ 2
C shells
type(c_simint_shell), target :: smnt_sh(nw_max_shells,3)
integer, parameter :: max_bases=4
type(c_simint_shell), target :: smnt_sh(nw_max_shells,max_bases)
c dummy shell for 3c-
type(c_simint_shell), target :: zero_sh(nw_max_shells,3)
type(c_simint_shell), target :: zero_sh(nw_max_shells,max_bases)
type(c_simint_multi_shellpair), target :: bra_msh, ket_msh
integer :: nwcsim_noshell(3), nwcsim_bas(3)
integer :: nwcsim_noshell(max_bases), nwcsim_bas(max_bases)
integer :: nwcsim_nbas
logical :: nwcsim_initialized = .false.
double precision :: smnt_screen_tol

18
src/NWints/simint/source/nwcsim_facef90.F
View file

@ -15,18 +15,18 @@
#include "rtdb.fh"
#include "stdio.fh"
#include "nwcsim.fh"
c use iso_c_binding
integer rtdb,nbas,bases(3)
c use iso_c_binding
integer rtdb,nbas,bases(max_bases)
integer :: num_der
c type(c_simint_multi_shellpair), target :: msh
double precision :: alpha(3), coef(3)
integer :: ibasis,basis,bas
logical cart_2_sphe
integer :: geom, natoms
integer :: max_der, max_ang
integer :: mxmx
integer :: iat,icset,ic1,ic2, nprim
integer :: l, ncontr, isphere
integer :: iat,icset,ic1,ic2
integer :: nprim, l
integer :: ncontr, isphere
character*16 tag
integer l_coef,k_coef,l_exp,k_exp
double precision coord(3)
@ -47,9 +47,9 @@ c fetch stuff from rtdb
c reset screen_tol when screening is off
if(smnt_screen_method.eq.SIMINT_SCREEN_NONE)smnt_screen_tol=0d0
c stick to nbas>=2 for now
if(nbas.gt.2) call errquit(
C ' simint interface not ready for no basis gt 2',0,0)
if(nbas.gt.max_bases) call errquit(
C ' simint interface not tested yet for no basis gt ',
M max_bases, 0)
c init
max_der=0
#ifdef SIMINT_GRADIENT
@ -168,7 +168,7 @@ c iszb_2e4c=isz_2e4c
implicit none
#include "errquit.fh"
integer nbas ! [in]
integer bases(3) ! [in]
integer bases(max_bases) ! [in]
c
integer icsh,ibasis,bas
character*14 pname