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S-Wave Gaussian Expansion library (GEEP). More regtests. clean and reorganized the directory

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of QMMM regtests in order to avoid multiple copies of same files.


svn-origin-rev: 5805
This commit is contained in:
Teodoro Laino 2007-02-21 19:15:35 +00:00
parent 264932f61b
commit a78bad0dc4
165 changed files with 3484 additions and 35621 deletions
Download patch file Download diff file Expand all files Collapse all files

1
src/input_constants.F
View file

@ -307,6 +307,7 @@ MODULE input_constants
INTEGER, PARAMETER, PUBLIC :: do_qmmm_none=0,&
do_qmmm_grid=1,&
do_qmmm_gauss=2,&
do_qmmm_swave=3,&
do_qmmm_link_imomm=1,&
do_qmmm_link_gho=2,&
do_qmmm_link_pseudo=3,&

13
src/input_cp2k_qmmm.F
View file

@ -137,7 +137,8 @@ CONTAINS
CALL keyword_create(keyword, name="nocompatibility",&
description="This keyword disables the compatibility of QM/MM "//&
"potential between CPMD and CP2K implementations. The compatibility"//&
" is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .",&
" is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] ."//&
"This keyword has effect only selecting GAUSS or GRID QMMM type.",&
usage="nocompatibility LOGICAL",&
default_l_val=.FALSE., lone_keyword_l_val=.TRUE., error=error)
CALL section_add_keyword(section,keyword,error=error)
@ -179,11 +180,12 @@ CONTAINS
variants=s2a("QMMM_COUPLING","ECOUPL"),&
description="Specifies the type of the QM - MM electrostatic coupling.",&
usage="E_COUPL GAUSS",&
enum_c_vals=s2a( "NONE","GRID","GAUSS"),&
enum_i_vals=(/ do_qmmm_none, do_qmmm_grid, do_qmmm_gauss/),&
enum_c_vals=s2a( "NONE","GRID","GAUSS","S-WAVE"),&
enum_i_vals=(/ do_qmmm_none, do_qmmm_grid, do_qmmm_gauss, do_qmmm_swave/),&
enum_desc=s2a("Mechanical coupling (i.e. classical point charge based)", &
"Using analytical collocation on the grids (for debugging/reference only)",&
"Using fast gaussian expansion of he electrostatic potential (recommended)"),&
"Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r)",&
"Using fast gaussian expansion of the s-wave electrostatic potential"),&
default_i_val=do_qmmm_none, error=error)
CALL section_add_keyword(section,keyword,error=error)
CALL keyword_release(keyword,error=error)
@ -238,7 +240,8 @@ CONTAINS
CALL keyword_release(keyword,error=error)
CALL keyword_create(keyword, name="CORR_RADIUS",&
description="Specifies the correction radius of the atomic kinds [angstrom]",&
description="Specifies the correction radius of the atomic kinds [angstrom]."//&
" The correction radius is connected to the use of the compatibility keyword.",&
usage="RADIUS real",n_var=1,type_of_var=real_t,error=error)
CALL section_add_keyword(subsection,keyword,error=error)
CALL keyword_release(keyword,error=error)

5
src/qmmm_electrostatic_methods.F
View file

@ -37,6 +37,7 @@ MODULE qmmm_electrostatic_methods
do_qmmm_gauss,&
do_qmmm_grid,&
do_qmmm_none,&
do_qmmm_swave,&
linear_interp,&
spline3_nopbc_interp,&
spline3_pbc_interp
@ -157,7 +158,7 @@ CONTAINS
IF (qs_env%dft_control%qs_control%semi_empirical) THEN
! SEMIEMPIRICAL
SELECT CASE(qmmm_env%qmmm_coupl_type)
CASE(do_qmmm_grid,do_qmmm_gauss)
CASE(do_qmmm_grid,do_qmmm_gauss,do_qmmm_swave)
CALL cp_unimplemented_error(fromWhere=routineP, &
message="QM/MM electrostatic coupling not yet implemented for semiempirical.", &
error=error, error_level=cp_failure_level)
@ -180,7 +181,7 @@ CONTAINS
mm_particles=mm_particles,&
mm_cell=mm_cell,&
error=error)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
IF (iw>0) &
WRITE(iw,'(T2,"QMMM|",1X,A)')&
"QM/MM Coupling computed collocating the Gaussian Potential Functions."

48
src/qmmm_elpot.F
View file

@ -30,7 +30,8 @@ MODULE qmmm_elpot
USE cp_para_types, ONLY: cp_para_env_type
USE erf_fn, ONLY: erf
USE input_constants, ONLY: do_qmmm_gauss,&
do_qmmm_grid
do_qmmm_grid,&
do_qmmm_swave
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
@ -160,7 +161,7 @@ CONTAINS
SELECT CASE(qmmm_coupl_type)
CASE(do_qmmm_grid)
ALLOCATE(pot0_2(3,np), stat=stat)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
ALLOCATE(pot0_2(2,np), stat=stat)
END SELECT
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
@ -214,21 +215,34 @@ CONTAINS
CLOSE(21)
END IF
END IF
CASE(do_qmmm_gauss)
pot0_2(1,1)= 2.0_dp/(rootpi*rc)
pot0_2(2,1)= 0.0_dp
x=0.0_dp
DO i=2,np
x=x+dx
pot0_2(1,i)=erf(x/rc)/x
t=2._dp/(rootpi*x*rc)*EXP(-(x/rc)**2)
pot0_2(2,i)=(t-pot0_2(1,i)/x)*dx
END DO
CASE(do_qmmm_gauss,do_qmmm_swave)
IF (qmmm_coupl_type==do_qmmm_gauss) THEN
! Smooth Coulomb Potential :: Erf(x/rc)/x
pot0_2(1,1)= 2.0_dp/(rootpi*rc)
pot0_2(2,1)= 0.0_dp
x=0.0_dp
DO i=2,np
x=x+dx
pot0_2(1,i)=erf(x/rc)/x
t=2._dp/(rootpi*x*rc)*EXP(-(x/rc)**2)
pot0_2(2,i)=(t-pot0_2(1,i)/x)*dx
END DO
ELSEIF (qmmm_coupl_type==do_qmmm_swave) THEN
! S-wave expansion :: 1/x - exp(-2*x/rc) * ( 1/x - 1/rc )
pot0_2(1,1)= 1.0_dp/rc
pot0_2(2,1)= 0.0_dp
x=0.0_dp
DO i=2,np
x=x+dx
t=EXP(-2.0_dp*x/rc)/rc
pot0_2(1,i)=(1.0_dp-t*(rc+x))/x
pot0_2(2,i)=((t*(rc**2+2.0_dp*rc*x+2.0_dp*x**2)/rc-1.0_dp)/x**2)*dx
END DO
END IF
pgf => pgfs(K)%pgf
CPPostcondition(pgf%Elp_Radius==rc,cp_failure_level,routineP,error,failure)
ig_start = 1
IF (compatibility) ig_start = 2
IF (compatibility.AND.(qmmm_coupl_type==do_qmmm_gauss)) ig_start = 2
DO Ig = ig_start, pgf%number_of_gaussians
A = pgf%Ak(Ig)
G = pgf%Gk(Ig)
@ -253,14 +267,15 @@ CONTAINS
IF (para_env%ionode) THEN
OPEN(UNIT=21,FILE=FileName)
WRITE(21,'(A)')"# MM ELECTROSTATIC POTENTIAL - UNIDIMENSIONAL - ATOMIC UNITS"
WRITE(21,'(A,T10,A,T30,A,T211,A)')"#","Xval","Gaussians","LongRange"
WRITE(21,'(A,I5)')"# MM ELECTROSTATIC POTENTIAL - Nr. of Gaussians:",pgf%number_of_gaussians
WRITE(21,'(A,T10,A,T30,A,T300,A)')"#","Xval","Gaussians","LongRange"
myFormat = "T10,F15.9,T30,"
DO Ig=1,pgf%number_of_gaussians
myind = INDEX(myFormat," ")
WRITE(myFormat(myind:),'(A6)')"F12.9,"
END DO
myind = INDEX(myFormat," ")-1
myFormat = myFormat(1:myind)//"T211,F15.9"
myFormat = myFormat(1:myind)//"T300,F15.9"
myind = INDEX(myFormat," ")-1
x=0.0_dp
DO i=1,np
@ -271,7 +286,6 @@ CONTAINS
CLOSE(21)
END IF
END IF
CASE DEFAULT
DEALLOCATE(potentials(K)%Pot)
CPPostcondition(stat==0,cp_fatal_level,routineP,error,failure)

206
src/qmmm_gaussian_data.F
View file

@ -237,6 +237,212 @@ MODULE qmmm_gaussian_data
REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a16 = 0.5721690_dp, g18_b16 = 0.525730_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a17 = 0.0309731_dp, g18_b17 = 3.918400_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a18 = 0.0429091_dp, g18_b18 = 4.928750_dp
!
! S-WAVE expansion
! S2
REAL(KIND=dp), PARAMETER, PUBLIC :: s2_rc = 1.2_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s2_a1 = 0.1167720_dp, s2_b1 = 3.15760_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s2_a2 = 0.0537459_dp, s2_b2 = 1.66713_dp
! S3
REAL(KIND=dp), PARAMETER, PUBLIC :: s3_rc = 1.05_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a1 = 0.1258370_dp, s3_b1 = 3.54518_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a2 = 0.0920562_dp, s3_b2 = 2.17201_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a3 = 0.0354098_dp, s3_b3 = 1.16797_dp
! S4
REAL(KIND=dp), PARAMETER, PUBLIC :: s4_rc = 0.90_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a1 = 0.1237040_dp, s4_b1 = 3.82356_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a2 = 0.0263957_dp, s4_b2 = 0.84445_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a3 = 0.0773548_dp, s4_b3 = 1.56300_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a4 = 0.1243300_dp, s4_b4 = 2.49568_dp
! S5
REAL(KIND=dp), PARAMETER, PUBLIC :: s5_rc = 0.80_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a1 = 0.0601509_dp, s5_b1 = 1.169940_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a2 = 0.1133640_dp, s5_b2 = 1.853660_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a3 = 0.1120710_dp, s5_b3 = 4.084220_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a4 = 0.1334100_dp, s5_b4 = 2.762410_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a5 = 0.0186655_dp, s5_b5 = 0.633305_dp
! S6
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_rc = 0.70_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a1 = 0.0494163_dp, s6_b1 = 0.889897_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a2 = 0.1415590_dp, s6_b2 = 2.073620_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a3 = 0.1311110_dp, s6_b3 = 2.977960_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a4 = 0.1012530_dp, s6_b4 = 4.306440_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a5 = 0.1037040_dp, s6_b5 = 1.405500_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a6 = 0.0144409_dp, s6_b6 = 0.482098_dp
! S7
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_rc = 0.65_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a1 = 0.08156290_dp, s7_b1 = 1.104000_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a2 = 0.00971659_dp, s7_b2 = 0.379602_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a3 = 0.09067690_dp, s7_b3 = 4.537130_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a4 = 0.14334400_dp, s7_b4 = 2.290480_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a5 = 0.13012600_dp, s7_b5 = 1.619190_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a6 = 0.11794100_dp, s7_b6 = 3.205850_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a7 = 0.03510960_dp, s7_b7 = 0.700361_dp
! S8
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_rc = 0.60_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a1 = 0.14676300_dp, s8_b1 = 1.802170_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a2 = 0.00686211_dp, s8_b2 = 0.302201_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a3 = 0.08248590_dp, s8_b3 = 4.741690_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a4 = 0.10588700_dp, s8_b4 = 3.410740_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a5 = 0.06409090_dp, s8_b5 = 0.877859_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a6 = 0.11461200_dp, s8_b6 = 1.283730_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a7 = 0.13708200_dp, s8_b7 = 2.482170_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a8 = 0.02571900_dp, s8_b8 = 0.557431_dp
! S9
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_rc = 0.55_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a1 = 0.0760147_dp, s9_b1 = 4.924130_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a2 = 0.0050867_dp, s9_b2 = 0.242656_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a3 = 0.1524530_dp, s9_b3 = 1.962780_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a4 = 0.0993944_dp, s9_b4 = 1.028540_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a5 = 0.1433380_dp, s9_b5 = 1.438020_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a6 = 0.1267950_dp, s9_b6 = 2.655630_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a7 = 0.0958376_dp, s9_b7 = 3.595590_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a8 = 0.0511698_dp, s9_b8 = 0.704455_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a9 = 0.0195500_dp, s9_b9 = 0.447544_dp
! S10
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_rc = 0.5_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a1 = 0.11585200_dp, s10_b1 = 2.814420_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a2 = 0.01551000_dp, s10_b2 = 0.361841_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a3 = 0.08772520_dp, s10_b3 = 3.762340_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a4 = 0.16279600_dp, s10_b4 = 1.572690_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a5 = 0.08664120_dp, s10_b5 = 0.830482_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a6 = 0.13675500_dp, s10_b6 = 1.158370_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a7 = 0.04201910_dp, s10_b7 = 0.569340_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a8 = 0.14880800_dp, s10_b8 = 2.107180_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a9 = 0.07080240_dp, s10_b9 = 5.087590_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a10 = 0.00396733_dp, s10_b10 = 0.196230_dp
! S11
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_rc = 0.45_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a1 = 0.16967500_dp, s11_b1 = 1.274890_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a2 = 0.01316070_dp, s11_b2 = 0.296680_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a3 = 0.06640200_dp, s11_b3 = 5.239300_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a4 = 0.10578100_dp, s11_b4 = 2.964600_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a5 = 0.07769660_dp, s11_b5 = 0.677602_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a6 = 0.08097080_dp, s11_b6 = 3.917730_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a7 = 0.16973700_dp, s11_b7 = 1.696540_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a8 = 0.13064000_dp, s11_b8 = 0.942777_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a9 = 0.03627480_dp, s11_b9 = 0.465541_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a10 = 0.13917200_dp, s11_b10 = 2.244230_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a11 = 0.00336822_dp, s11_b11 = 0.161548_dp
! S12
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_rc = 0.40_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a1 = 0.09642700_dp, s12_b1 = 3.118890_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a2 = 0.17691800_dp, s12_b2 = 1.052170_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a3 = 0.06232170_dp, s12_b3 = 5.393160_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a4 = 0.01269890_dp, s12_b4 = 0.252183_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a5 = 0.07481830_dp, s12_b5 = 4.075740_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a6 = 0.12917000_dp, s12_b6 = 0.782380_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a7 = 0.03450160_dp, s12_b7 = 0.391473_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a8 = 0.12664700_dp, s12_b8 = 2.387640_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a9 = 0.07450870_dp, s12_b9 = 0.565577_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a10 = 0.18916800_dp, s12_b10 = 1.390920_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a11 = 0.16350600_dp, s12_b11 = 1.824470_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a12 = 0.00339586_dp, s12_b12 = 0.139492_dp
! S13
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_rc = 0.35_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a1 = 0.0827110_dp, s13_b1 = 3.406540_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a2 = 0.1088730_dp, s13_b2 = 2.646630_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a3 = 0.0548105_dp, s13_b3 = 5.651890_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a4 = 0.1851320_dp, s13_b4 = 1.572120_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a5 = 0.0153281_dp, s13_b5 = 0.227432_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a6 = 0.1447980_dp, s13_b6 = 0.684903_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a7 = 0.0400841_dp, s13_b7 = 0.348420_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a8 = 0.1976780_dp, s13_b8 = 0.915974_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a9 = 0.0845825_dp, s13_b9 = 0.498603_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a10 = 0.2124150_dp, s13_b10 = 1.204860_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a11 = 0.0643854_dp, s13_b11 = 4.368000_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a12 = 0.1438660_dp, s13_b12 = 2.044290_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a13 = 0.0043540_dp, s13_b13 = 0.127923_dp
! S14
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_rc = 0.3_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a1 = 0.1185130_dp, s14_b1 = 2.483340_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a2 = 0.2451880_dp, s14_b2 = 1.119610_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a3 = 0.0585112_dp, s14_b3 = 0.327881_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a4 = 0.2441530_dp, s14_b4 = 0.851146_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a5 = 0.1561530_dp, s14_b5 = 1.909900_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a6 = 0.1178640_dp, s14_b6 = 0.466300_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a7 = 0.0710939_dp, s14_b7 = 4.176560_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a8 = 0.0907698_dp, s14_b8 = 3.219580_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a9 = 0.0298147_dp, s14_b9 = 5.495980_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a10 = 0.0233818_dp, s14_b10 = 0.215814_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a11 = 0.2037940_dp, s14_b11 = 1.464080_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a12 = 0.1909540_dp, s14_b12 = 0.637845_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a13 = 0.0300539_dp, s14_b13 = 5.481830_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a14 = 0.0069580_dp, s14_b14 = 0.122528_dp
! S15
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_rc = 0.25_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a1 = 0.0945048_dp, s15_b1 = 2.945510_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a2 = 0.2601310_dp, s15_b2 = 0.589258_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a3 = 0.1267470_dp, s15_b3 = 2.288550_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a4 = 0.0389633_dp, s15_b4 = 0.203996_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a5 = 0.1688290_dp, s15_b5 = 1.763470_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a6 = 0.2822050_dp, s15_b6 = 1.031520_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a7 = 0.3048940_dp, s15_b7 = 0.784165_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a8 = 0.0262863_dp, s15_b8 = 5.598990_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a9 = 0.0231427_dp, s15_b9 = 5.844390_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a10 = 0.0484052_dp, s15_b10 = 4.606440_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a11 = 0.0680845_dp, s15_b11 = 3.734880_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a12 = 0.0918188_dp, s15_b12 = 0.306903_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a13 = 0.2236530_dp, s15_b13 = 1.351070_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a14 = 0.1732960_dp, s15_b14 = 0.433086_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a15 = 0.0122787_dp, s15_b15 = 0.116976_dp
! S16
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_rc = 0.20_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a1 = 0.0355363_dp, s16_b1 = 5.119830_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a2 = 0.0250461_dp, s16_b2 = 0.111228_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a3 = 0.0555360_dp, s16_b3 = 4.232680_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a4 = 0.0747956_dp, s16_b4 = 3.406690_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a5 = 0.0739676_dp, s16_b5 = 0.192075_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a6 = 0.1016150_dp, s16_b6 = 2.694530_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a7 = 0.1600940_dp, s16_b7 = 0.285880_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a8 = 0.3823200_dp, s16_b8 = 0.717807_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a9 = 0.0174934_dp, s16_b9 = 5.965260_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a10 = 0.1369610_dp, s16_b10 = 2.100230_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a11 = 0.1835200_dp, s16_b11 = 1.620280_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a12 = 0.2453470_dp, s16_b12 = 1.240770_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a13 = 0.3219940_dp, s16_b13 = 0.945350_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a14 = 0.0174978_dp, s16_b14 = 5.965260_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a15 = 0.3677700_dp, s16_b15 = 0.540682_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a16 = 0.2742210_dp, s16_b16 = 0.399796_dp
! S17
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_rc = 0.15_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a1 = 0.0844127_dp, s17_b1 = 3.242020_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a2 = 0.5321910_dp, s17_b2 = 0.495959_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a3 = 0.4682070_dp, s17_b3 = 0.659162_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a4 = 0.0316333_dp, s17_b4 = 4.520730_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a5 = 0.1497940_dp, s17_b5 = 1.957400_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a6 = 0.0181484_dp, s17_b6 = 5.592050_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a7 = 0.0181805_dp, s17_b7 = 5.592050_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a8 = 0.4758870_dp, s17_b8 = 0.368353_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a9 = 0.0474720_dp, s17_b9 = 4.043220_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a10 = 0.2678960_dp, s17_b10 = 1.148850_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a11 = 0.1998770_dp, s17_b11 = 1.504430_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a12 = 0.0181970_dp, s17_b12 = 5.592050_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a13 = 0.3261780_dp, s17_b13 = 0.265656_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a14 = 0.1720050_dp, s17_b14 = 0.180302_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a15 = 0.1127310_dp, s17_b15 = 2.529320_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a16 = 0.3595840_dp, s17_b16 = 0.872121_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a17 = 0.0642967_dp, s17_b17 = 0.105311_dp
! S18
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_rc = 0.05_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a1 = 0.1013430_dp, s18_b1 = 0.0270641_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a2 = 0.0583885_dp, s18_b2 = 4.2001100_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a3 = 1.1587600_dp, s18_b3 = 0.3072560_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a4 = 0.1255030_dp, s18_b4 = 2.3069300_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a5 = 0.0469195_dp, s18_b5 = 3.5331200_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a6 = 0.3728020_dp, s18_b6 = 0.0498868_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a7 = 0.8990960_dp, s18_b7 = 0.0785500_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a8 = 0.3146440_dp, s18_b8 = 1.0197600_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a9 = 1.5250400_dp, s18_b9 = 0.1149420_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a10 = 0.4308660_dp, s18_b10 = 0.7644820_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a11 = 0.8278010_dp, s18_b11 = 0.4197150_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a12 = 0.5947340_dp, s18_b12 = 0.5687230_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a13 = 1.5771300_dp, s18_b13 = 0.2235160_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a14 = 0.1707930_dp, s18_b14 = 1.7733300_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a15 = 1.8160800_dp, s18_b15 = 0.1616990_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a16 = 0.0857559_dp, s18_b16 = 2.9441700_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a17 = 0.2313250_dp, s18_b17 = 1.3500600_dp
REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a18 = 0.0593302_dp, s18_b18 = 5.4023800_dp
END MODULE qmmm_gaussian_data

20
src/qmmm_gaussian_init.F
View file

@ -31,7 +31,8 @@ MODULE qmmm_gaussian_init
USE cp_para_types, ONLY: cp_para_env_type
USE gaussian_gridlevels, ONLY: gaussian_gridlevel,&
gridlevel_info_type
USE input_constants, ONLY: do_qmmm_gauss
USE input_constants, ONLY: do_qmmm_gauss,&
do_qmmm_swave
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
@ -43,7 +44,8 @@ MODULE qmmm_gaussian_init
USE qmmm_gaussian_data, ONLY: max_geep_lib_gauss,&
min_geep_lib_gauss
USE qmmm_gaussian_input, ONLY: read_mm_potential,&
set_mm_potential
set_mm_potential_erf,&
set_mm_potential_swave
USE qmmm_gaussian_types, ONLY: qmmm_gaussian_p_type,&
qmmm_gaussian_type
USE qs_util, ONLY: exp_radius
@ -130,7 +132,7 @@ CONTAINS
CPPostcondition(num_geep_gauss<=max_geep_lib_gauss,cp_failure_level,routineP,error,failure)
END IF
SELECT CASE(qmmm_coupl_type)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
!
! Preprocessing...
!
@ -194,11 +196,16 @@ CONTAINS
END IF
!
IF (use_geep_lib) THEN
CALL set_mm_potential(qmmm_gaussian_fns, qm_cell_small,&
compatibility, num_geep_gauss, error)
IF (qmmm_coupl_type==do_qmmm_gauss) THEN
CALL set_mm_potential_erf(qmmm_gaussian_fns, qm_cell_small,&
compatibility, num_geep_gauss, error)
ELSEIF (qmmm_coupl_type==do_qmmm_swave) THEN
CALL set_mm_potential_swave(qmmm_gaussian_fns, qm_cell_small,&
num_geep_gauss, error)
END IF
ELSE
CALL read_mm_potential(para_env, qmmm_gaussian_fns, qm_cell_small,&
compatibility, qmmm_section, error)
(compatibility.AND.(qmmm_coupl_type==do_qmmm_gauss)), qmmm_section, error)
END IF
!
CALL pw_env_get(pw_env,pw_pools=pools, gridlevel_info=gridlevel_info,&
@ -234,5 +241,4 @@ CONTAINS
END IF
END SUBROUTINE qmmm_gaussian_initialize
END MODULE qmmm_gaussian_init

464
src/qmmm_gaussian_input.F
View file

@ -49,7 +49,9 @@ MODULE qmmm_gaussian_input
LOGICAL, PRIVATE, PARAMETER :: debug_this_module=.TRUE.
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_gaussian_input'
PUBLIC :: read_mm_potential, set_mm_potential
PUBLIC :: read_mm_potential,&
set_mm_potential_swave,&
set_mm_potential_erf
!***
!****************************************************************************
CONTAINS
@ -186,13 +188,13 @@ CONTAINS
END SUBROUTINE read_mm_potential
!!****f* qmmm_gaussian_input/set_mm_potential [1.0] *
!!****f* qmmm_gaussian_input/set_mm_potential_erf [1.0] *
!!
!! NAME
!! set_mm_potential
!! set_mm_potential_erf
!!
!! FUNCTION
!! read MM_POTENTIAL file
!! set the GEEP information for Erf(r/rc)/r
!!
!! NOTES
!! -
@ -208,7 +210,7 @@ CONTAINS
!! 07.2005 created [tlaino]
!!
!!*************************************************************************
SUBROUTINE set_mm_potential(qmmm_gaussian_fns, qm_cell_small,&
SUBROUTINE set_mm_potential_erf(qmmm_gaussian_fns, qm_cell_small,&
compatibility, num_geep_gauss, error)
TYPE(qmmm_gaussian_p_type), &
DIMENSION(:), POINTER :: qmmm_gaussian_fns
@ -217,7 +219,7 @@ CONTAINS
INTEGER, INTENT(IN) :: num_geep_gauss
TYPE(cp_error_type), INTENT(inout) :: error
CHARACTER(len=*), PARAMETER :: routineN = 'set_mm_potential', &
CHARACTER(len=*), PARAMETER :: routineN = 'set_mm_potential_erf', &
routineP = moduleN//':'//routineN
INTEGER :: IRad, istart, Nog, Nval, stat
@ -643,8 +645,456 @@ CONTAINS
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) / rc
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) * rc
END DO
END SUBROUTINE set_mm_potential
END SUBROUTINE set_mm_potential_erf
!!****f* qmmm_gaussian_input/set_mm_potential_swave [1.0] *
!!
!! NAME
!! set_mm_potential_swave
!!
!! FUNCTION
!! set the GEEP information for the S-WAVE expansion
!!
!! NOTES
!! -
!!
!! INPUTS
!! - error: variable to control error logging, stopping,...
!! see module cp_error_handling
!!
!! AUTHOR
!! Teodoro Laino
!!
!! MODIFICATION HISTORY
!! 02.2007 created [tlaino]
!!
!!*************************************************************************
SUBROUTINE set_mm_potential_swave(qmmm_gaussian_fns, qm_cell_small,&
num_geep_gauss, error)
TYPE(qmmm_gaussian_p_type), &
DIMENSION(:), POINTER :: qmmm_gaussian_fns
TYPE(cell_type), POINTER :: qm_cell_small
INTEGER, INTENT(IN) :: num_geep_gauss
TYPE(cp_error_type), INTENT(inout) :: error
CHARACTER(len=*), PARAMETER :: routineN = 'set_mm_potential_swave', &
routineP = moduleN//':'//routineN
INTEGER :: IRad, istart, Nog, Nval, stat
LOGICAL :: failure
REAL(KIND=dp) :: radius, rc
failure = .FALSE.
Nval = SIZE(qmmm_gaussian_fns)
DO IRad = 1, Nval
qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians = num_geep_gauss
radius = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius
istart = 0
! Allocate Vectors
SELECT CASE(num_geep_gauss)
CASE(2)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s2_rc*bohr)
CASE(3)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s3_rc*bohr)
CASE(4)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s4_rc*bohr)
CASE(5)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s5_rc*bohr)
CASE(6)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s6_rc*bohr)
CASE(7)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s7_rc*bohr)
CASE(8)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s8_rc*bohr)
CASE(9)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s9_rc*bohr)
CASE(10)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s10_rc*bohr)
CASE(11)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s11_rc*bohr)
CASE(12)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s12_rc*bohr)
CASE(13)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s13_rc*bohr)
CASE(14)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s14_rc*bohr)
CASE(15)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s15_rc*bohr)
CASE(16)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s16_rc*bohr)
CASE(17)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s17_rc*bohr)
CASE(18)
rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s18_rc*bohr)
END SELECT
NOG = qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians
ALLOCATE(qmmm_gaussian_fns(IRad)%pgf%Ak(NOG),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,Failure)
ALLOCATE(qmmm_gaussian_fns(IRad)%pgf%Gk(NOG),stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,Failure)
SELECT CASE(num_geep_gauss)
CASE(2)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s2_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s2_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s2_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s2_b2
CASE(3)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s3_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s3_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s3_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s3_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s3_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s3_b3
CASE(4)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s4_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s4_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s4_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s4_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s4_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s4_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s4_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s4_b4
CASE(5)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s5_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s5_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s5_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s5_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s5_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s5_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s5_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s5_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s5_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s5_b5
CASE(6)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s6_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s6_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s6_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s6_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s6_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s6_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s6_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s6_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s6_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s6_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s6_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s6_b6
CASE(7)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s7_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s7_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s7_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s7_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s7_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s7_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s7_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s7_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s7_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s7_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s7_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s7_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s7_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s7_b7
CASE(8)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s8_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s8_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s8_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s8_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s8_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s8_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s8_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s8_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s8_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s8_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s8_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s8_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s8_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s8_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s8_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s8_b8
CASE(9)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s9_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s9_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s9_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s9_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s9_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s9_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s9_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s9_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s9_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s9_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s9_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s9_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s9_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s9_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s9_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s9_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s9_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s9_b9
CASE(10)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s10_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s10_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s10_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s10_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s10_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s10_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s10_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s10_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s10_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s10_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s10_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s10_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s10_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s10_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s10_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s10_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s10_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s10_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s10_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s10_b10
CASE(11)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s11_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s11_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s11_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s11_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s11_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s11_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s11_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s11_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s11_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s11_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s11_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s11_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s11_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s11_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s11_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s11_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s11_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s11_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s11_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s11_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s11_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s11_b11
CASE(12)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s12_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s12_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s12_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s12_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s12_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s12_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s12_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s12_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s12_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s12_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s12_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s12_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s12_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s12_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s12_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s12_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s12_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s12_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s12_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s12_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s12_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s12_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s12_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s12_b12
CASE(13)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s13_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s13_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s13_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s13_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s13_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s13_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s13_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s13_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s13_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s13_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s13_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s13_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s13_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s13_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s13_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s13_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s13_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s13_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s13_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s13_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s13_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s13_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s13_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s13_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s13_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s13_b13
CASE(14)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s14_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s14_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s14_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s14_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s14_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s14_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s14_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s14_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s14_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s14_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s14_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s14_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s14_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s14_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s14_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s14_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s14_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s14_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s14_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s14_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s14_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s14_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s14_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s14_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s14_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s14_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s14_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s14_b14
CASE(15)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s15_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s15_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s15_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s15_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s15_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s15_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s15_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s15_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s15_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s15_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s15_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s15_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s15_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s15_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s15_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s15_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s15_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s15_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s15_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s15_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s15_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s15_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s15_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s15_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s15_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s15_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s15_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s15_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s15_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s15_b15
CASE(16)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s16_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s16_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s16_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s16_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s16_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s16_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s16_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s16_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s16_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s16_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s16_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s16_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s16_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s16_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s16_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s16_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s16_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s16_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s16_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s16_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s16_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s16_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s16_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s16_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s16_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s16_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s16_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s16_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s16_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s16_b15
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+16)= s16_a16
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+16)= s16_b16
CASE(17)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s17_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s17_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s17_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s17_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s17_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s17_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s17_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s17_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s17_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s17_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s17_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s17_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s17_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s17_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s17_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s17_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s17_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s17_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s17_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s17_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s17_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s17_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s17_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s17_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s17_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s17_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s17_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s17_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s17_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s17_b15
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+16)= s17_a16
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+16)= s17_b16
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+17)= s17_a17
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+17)= s17_b17
CASE(18)
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s18_a1
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s18_b1
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s18_a2
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s18_b2
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s18_a3
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s18_b3
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s18_a4
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s18_b4
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s18_a5
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s18_b5
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s18_a6
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s18_b6
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s18_a7
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s18_b7
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s18_a8
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s18_b8
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s18_a9
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s18_b9
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s18_a10
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s18_b10
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s18_a11
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s18_b11
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s18_a12
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s18_b12
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s18_a13
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s18_b13
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s18_a14
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s18_b14
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s18_a15
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s18_b15
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+16)= s18_a16
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+16)= s18_b16
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+17)= s18_a17
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+17)= s18_b17
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+18)= s18_a18
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+18)= s18_b18
END SELECT
qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) / rc
qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) * rc
END DO
END SUBROUTINE set_mm_potential_swave
END MODULE qmmm_gaussian_input

4
src/qmmm_init.F
View file

@ -61,7 +61,7 @@ MODULE qmmm_init
USE input_constants, ONLY: &
RADIUS_QMMM_DEFAULT, do_center_grid, do_center_none, do_fist, do_qmmm, &
do_qmmm_gauss, do_qmmm_link_gho, do_qmmm_link_imomm, &
do_qmmm_link_pseudo, do_qmmm_none, do_qs
do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_swave, do_qs
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
@ -732,7 +732,7 @@ CONTAINS
qmmm_section=qmmm_section,&
error=error)
IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss) THEN
IF ((qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss).OR.(qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave)) THEN
DO i = 1, SIZE(maxradius)
maxradius(i) = MAX( maxradius(i), maxradius2(i))
END DO

9
src/qmmm_methods.F
View file

@ -39,6 +39,7 @@ MODULE qmmm_methods
do_qmmm_gauss,&
do_qmmm_grid,&
do_qmmm_none,&
do_qmmm_swave,&
linear_interp,&
spline3_nopbc_interp,&
spline3_pbc_interp
@ -187,7 +188,7 @@ CONTAINS
IF (qs_env%dft_control%qs_control%semi_empirical) THEN
! SEMIEMPIRICAL
SELECT CASE(qmmm_env%qmmm_coupl_type)
CASE(do_qmmm_grid,do_qmmm_gauss)
CASE(do_qmmm_grid,do_qmmm_gauss,do_qmmm_swave)
CALL cp_unimplemented_error(fromWhere=routineP, &
message="QM/MM forces not yet implemented for semiempirical.", &
error=error, error_level=cp_failure_level)
@ -242,7 +243,7 @@ CONTAINS
Forces_added_charges=Forces_added_charges,&
mm_cell=mm_cell,&
error=error)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
IF (iw>0) WRITE(iw,'(T2,"QMMM|",1X,A)')&
"- QM/MM Coupling computed collocating the Gaussian Potential Functions."
CALL qmmm_forces_with_gaussian(rho=rho_tot_r,&
@ -1617,7 +1618,7 @@ CONTAINS
mm_particles=mm_particles,&
mm_cell=mm_cell,&
error=error)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
CALL qmmm_elec_with_gaussian(qmmm_env=qmmm_env,&
v_qmmm=v_qmmm_rspace,&
mm_particles=mm_particles,&
@ -1649,7 +1650,7 @@ CONTAINS
END DO Atoms
SELECT CASE(qmmm_env%qmmm_coupl_type)
CASE(do_qmmm_grid,do_qmmm_gauss)
CASE(do_qmmm_grid,do_qmmm_gauss,do_qmmm_swave)
IF (iw>0) WRITE(iw,'(/A/)')"CHECKING NUMERICAL Vs ANALYTICAL FORCES (Err%):"
DO I = 1, num_mm_atoms
IndMM = mm_atom_index(I)

23
src/qmmm_per_elpot.F
View file

@ -30,7 +30,8 @@ MODULE qmmm_per_elpot
USE cp_para_types, ONLY: cp_para_env_type
USE ewald_spline_util, ONLY: Setup_Ewald_Spline
USE input_constants, ONLY: do_qmmm_gauss,&
do_qmmm_grid
do_qmmm_grid,&
do_qmmm_swave
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
@ -102,11 +103,8 @@ CONTAINS
n_rep_real(3), n_rep_real_val, ncoarsel, ncoarset, Ndim, stat
INTEGER, DIMENSION(:), POINTER :: mm_atom_index
LOGICAL :: failure
REAL(KIND=dp) :: Ak, alpha, box(3), Fac(3), &
fs, g, g2, Gk, Gmax, &
mymaxradius, npl, npt, &
Prefactor, rc, rc2, Rmax, &
vec(3), vol
REAL(KIND=dp) :: Ak, alpha, box(3), Fac(3), fs, g, g2, Gk, Gmax, &
mymaxradius, npl, npt, Prefactor, rc, rc2, Rmax, tmp, vec(3), vol
REAL(KIND=dp), DIMENSION(:), POINTER :: gx, gy, gz, Lg
TYPE(cp_logger_type), POINTER :: logger
TYPE(qmmm_gaussian_type), POINTER :: pgf
@ -128,7 +126,7 @@ CONTAINS
Ndim = (Kmax(1)+1)*(2*Kmax(2)+1)*(2*Kmax(3)+1)
ig_start = 1
n_rep_real = n_rep_real_val
IF (compatibility) ig_start = 2
IF (compatibility.AND.(qmmm_coupl_type==do_qmmm_gauss)) ig_start = 2
CPPrecondition(.NOT.ASSOCIATED(per_potentials),cp_failure_level,routineP,error,failure)
ALLOCATE(per_potentials(SIZE(pgfs)),stat=stat)
@ -143,7 +141,7 @@ CONTAINS
CASE(do_qmmm_grid)
! Not yet implemented for this case
CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
ALLOCATE(Lg(Ndim), stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)
ALLOCATE(gx(Ndim), stat=stat)
@ -163,7 +161,7 @@ CONTAINS
CASE(do_qmmm_grid)
! Not yet implemented for this case
CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure)
CASE(do_qmmm_gauss)
CASE(do_qmmm_gauss,do_qmmm_swave)
pgf => pgfs(K)%pgf
idim = 0
@ -183,7 +181,12 @@ CONTAINS
g2 = DOT_PRODUCT(vec,vec)
rc2 = rc*rc
g = SQRT(g2)
LG (idim) = 4.0_dp*Pi/g2 * EXP(-(g2*rc2)/4.0_dp)
IF (qmmm_coupl_type==do_qmmm_gauss) THEN
LG (idim) = 4.0_dp*Pi/g2 * EXP(-(g2*rc2)/4.0_dp)
ELSEIF (qmmm_coupl_type==do_qmmm_swave) THEN
tmp = 4.0_dp/rc2
LG (idim) = 4.0_dp*Pi*tmp**2 / (g2*(g2+tmp)**2)
END IF
DO Ig = ig_start, pgf%number_of_gaussians
Gk = pgf%Gk(Ig)
Ak = pgf%Ak(Ig)*Pi**(3.0_dp/2.0_dp)*Gk**3.0_dp

5
src/qmmm_pw_grid.F
View file

@ -21,7 +21,8 @@ MODULE qmmm_pw_grid
USE cell_types, ONLY: cell_type
USE cp_para_types, ONLY: cp_para_env_type
USE input_constants, ONLY: do_par_atom,&
do_qmmm_gauss
do_qmmm_gauss,&
do_qmmm_swave
USE kinds, ONLY: dp
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
@ -94,7 +95,7 @@ CONTAINS
failure = .FALSE.
Maxdr = TINY(0.0_dp)
Mindr = HUGE(0.0_dp)
IF (qmmm_env%qmmm_coupl_type == do_qmmm_gauss) THEN
IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss).OR.(qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN
CALL pw_env_get(pw_env=pw_env,&
pw_pools=pw_pools,&
auxbas_grid=auxbas_grid,&

5
src/qs_ks_qmmm_methods.F
View file

@ -23,7 +23,8 @@ MODULE qs_ks_qmmm_methods
USE cp_control_types, ONLY: dft_control_type
USE cube_utils, ONLY: cube_info_type,&
init_cube_info
USE input_constants, ONLY: do_qmmm_gauss
USE input_constants, ONLY: do_qmmm_gauss,&
do_qmmm_swave
USE kinds, ONLY: dp
USE pw_env_types, ONLY: pw_env_get,&
pw_env_retain
@ -164,7 +165,7 @@ CONTAINS
CALL pw_pool_init_coeff(auxbas_pw_pool,ks_qmmm_env%v_qmmm_rspace,&
use_data=REALDATA3D, in_space=REALSPACE,error=error)
IF (qmmm_env%qmmm_coupl_type.EQ.do_qmmm_gauss) THEN
IF ((qmmm_env%qmmm_coupl_type==do_qmmm_gauss).OR.(qmmm_env%qmmm_coupl_type==do_qmmm_swave)) THEN
CALL pw_env_get(ks_qmmm_env%pw_env,pw_pools=pools,error=error)
ALLOCATE(cube_info(SIZE(pools)), stat=stat)
CPPostcondition(stat==0,cp_failure_level,routineP,error,failure)

0
tests/QMMM/QS/regtest-1/BASIS_SET → tests/QMMM/QS/BASIS_SET
View file

0
tests/QMMM/QS/regtest-1/FAKE_POTENTIAL → tests/QMMM/QS/FAKE_POTENTIAL
View file

40
tests/QMMM/QS/regtest-4/GTH_BASIS_SETS → tests/QMMM/QS/GTH_BASIS_SETS
View file

@ -1440,24 +1440,24 @@ Ar QZV3P-GTH
1.8730000000 1.0000000000 0.0000000000 0.0000000000
0.7630000000 0.0000000000 1.0000000000 0.0000000000
0.3110000000 0.0000000000 0.0000000000 1.0000000000
#
Ru DZV-GTH
4
4 0 0 5 3
3.49991750 0.53848369 -0.17399842 0.00000000
1.34404981 -0.78427857 0.31491960 0.00000000
0.58467458 -0.58658477 0.40648318 0.00000000
0.12982809 -0.02434703 -0.55349152 0.00000000
0.04943313 0.00584671 -0.65136258 1.00000000
4 1 1 4 1
3.96955639 0.11276136
1.64584344 -0.47337112
0.76429804 -0.52119152
0.32628370 -0.15616782
5 1 1 1 1
0.05630080 1.00000000
4 2 2 4 2
1.58910397 -0.35207085 0.00000000
0.65776363 -0.42298684 0.00000000
0.25938261 -0.33138054 0.00000000
0.09370823 -0.13967385 1.00000000
4
4 0 0 5 3
3.49991750 0.53848369 -0.17399842 0.00000000
1.34404981 -0.78427857 0.31491960 0.00000000
0.58467458 -0.58658477 0.40648318 0.00000000
0.12982809 -0.02434703 -0.55349152 0.00000000
0.04943313 0.00584671 -0.65136258 1.00000000
4 1 1 4 1
3.96955639 0.11276136
1.64584344 -0.47337112
0.76429804 -0.52119152
0.32628370 -0.15616782
5 1 1 1 1
0.05630080 1.00000000
4 2 2 4 2
1.58910397 -0.35207085 0.00000000
0.65776363 -0.42298684 0.00000000
0.25938261 -0.33138054 0.00000000
0.09370823 -0.13967385 1.00000000

0
tests/QMMM/QS/regtest-1/MM_POTENTIAL → tests/QMMM/QS/MM_POTENTIAL
View file

0
tests/QMMM/QS/regtest-1/POTENTIAL → tests/QMMM/QS/POTENTIAL
View file

5
tests/QMMM/QS/regtest-1/Ar-qmmm.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
CUTOFF 50
&END MGRID
@ -39,6 +39,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 8.0 8.0 8.0
UNIT ANGSTROM

1442
tests/QMMM/QS/regtest-1/GTH_BASIS_SETS
View file

File diff suppressed because it is too large Load diff

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -69,6 +69,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 20
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

12
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../BASIS_SET
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -33,7 +33,7 @@
&END DFT
&MM
&FORCEFIELD
parmfile 2H2O.pot
parmfile ../sample_pot/2H2O.pot
parmtype CHM
&spline
rcut_nb 5.2917720830
@ -49,12 +49,12 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM
&END CELL
ECOUPL GAUSS
MM_POTENTIAL_FILE_NAME MM_POTENTIAL
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
@ -99,9 +99,9 @@
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONN_FILE 2H2O.psf
CONN_FILE ../sample_psf/2H2O.psf
CONNECTIVITY UPSF
COORD_FILE 2H2O.pdb
COORD_FILE ../sample_pdb/2H2O.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 80
@ -74,6 +74,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
NOCENTER
&CELL
ABC 6.0 6.0 6.0

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
NOCENTER
NOCENTER0
&CELL

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -69,6 +69,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

12
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../BASIS_SET
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -24,7 +24,7 @@
&END DFT
&MM
&FORCEFIELD
parmfile 2H2O.pot
parmfile ../sample_pot/2H2O.pot
parmtype CHM
&spline
rcut_nb 5.2917720830
@ -40,13 +40,13 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 7.0 7.0 7.0
UNIT ANGSTROM
&END CELL
ECOUPL GAUSS
NOCOMPATIBILITY
MM_POTENTIAL_FILE_NAME MM_POTENTIAL
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
@ -86,9 +86,9 @@
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONN_FILE 2H2O.psf
CONN_FILE ../sample_psf/2H2O.psf
CONNECTIVITY UPSF
COORD_FILE 2H2O.pdb
COORD_FILE ../sample_pdb/2H2O.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-grid-1.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 100
@ -68,6 +68,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 7.0 7.0 7.0
UNIT ANGSTROM

5
tests/QMMM/QS/regtest-1/H2O-qmmm-grid-2.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -69,6 +69,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 6.0 6.0 6.0
UNIT ANGSTROM

12
tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../BASIS_SET
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -20,7 +20,7 @@
&END DFT
&MM
&FORCEFIELD
parmfile 2H2O.pot
parmfile ../sample_pot/2H2O.pot
parmtype CHM
&spline
rcut_nb 5.2917720830
@ -36,13 +36,13 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 7.0 7.0 7.0
UNIT ANGSTROM
&END CELL
ECOUPL NONE
NOCOMPATIBILITY
MM_POTENTIAL_FILE_NAME MM_POTENTIAL
&QM_KIND H
MM_INDEX 5 6
&END QM_KIND
@ -67,9 +67,9 @@
POTENTIAL GTH-BLYP-q6
&END KIND
&TOPOLOGY
CONN_FILE 2H2O.psf
CONN_FILE ../sample_psf/2H2O.psf
CONNECTIVITY UPSF
COORD_FILE 2H2O.pdb
COORD_FILE ../sample_pdb/2H2O.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-10.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-11.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-12.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-13.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-14.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-15.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-16.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-17.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-18.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-2.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-3.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-4.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-5.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-6.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-7.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-8.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

4
tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-9.inp → tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30

2
tests/QMMM/QS/regtest-2/TEST_FILES → tests/QMMM/QS/regtest-2-erf/TEST_FILES
View file

@ -21,5 +21,3 @@ H2O-qmmm-gauss-14-geep-15.inp 1
H2O-qmmm-gauss-14-geep-16.inp 1
H2O-qmmm-gauss-14-geep-17.inp 1
H2O-qmmm-gauss-14-geep-18.inp 1
#constraints
water_3_dist.inp 2

0
tests/QMMM/QS/regtest-2/TEST_FILES_RESET → tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET
View file

0
tests/QMMM/QS/regtest-2/tidy → tests/QMMM/QS/regtest-2-erf/tidy
View file

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp Normal file
View file

@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 10
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL SILENT
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp Normal file
View file

@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 11
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL SILENT
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp Normal file
View file

@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 12
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 13
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 14
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 15
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 16
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 17
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 18
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 2
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 3
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 4
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 5
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 6
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 7
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 8
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

143
tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp Normal file
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@ -0,0 +1,143 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 30
&INTERPOLATOR
EPS_R 1.0e-6
EPS_X 1.0e-6
MAXITER 100
&END INTERPOLATOR
&END MGRID
&QS
&END QS
&SCF
MAX_SCF 2
SCF_GUESS atomic
&END SCF
&XC
&XC_FUNCTIONAL pade
&END XC_FUNCTIONAL
&END XC
&END DFT
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.
THETA0 1.8
&END BEND
&BOND
ATOMS O H
K 0.
R0 1.8
&END BOND
&CHARGE
ATOM O
CHARGE -0.8476
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.4238
&END CHARGE
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 78.198
SIGMA 3.166
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms O H
EPSILON 0.0
SIGMA 3.6705
RCUT 11.4
&END LENNARD-JONES
&LENNARD-JONES
atoms H H
EPSILON 0.0
SIGMA 3.30523
RCUT 11.4
&END LENNARD-JONES
&END NONBONDED
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE ewald
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&QMMM
&CELL
ABC 13.0 13.0 13.0
UNIT ANGSTROM
&END CELL
ECOUPL S-WAVE
NOCOMPATIBILITY
USE_GEEP_LIB 9
&MM_KIND H
RADIUS 0.54
&END MM_KIND
&MM_KIND O
RADIUS 0.73
&END MM_KIND
&PRINT
&MM_POTENTIAL
&END MM_POTENTIAL
&END PRINT
&QM_KIND H
MM_INDEX 2 3
&END QM_KIND
&QM_KIND O
MM_INDEX 1
&END QM_KIND
#
# QM_KINDS
#
#
# MM_KINDS
#
#
#
&END QMMM
&SUBSYS
&CELL
ABC 24.955 24.955 24.955
UNIT ANGSTROM
&END CELL
&COORD
O 0.000000 0.000000 0.000000 H2O1
H 0.000000 0.000000 1.000000 H2O1
H 0.942809 0.000000 -0.333333 H2O1
O -1.617979 -0.948062 -2.341650 H2O2
H -2.529195 -1.296822 -2.122437 H2O2
H -1.534288 -0.833088 -3.331486 H2O2
O -1.447990 2.117783 1.555094 H2O3
H -1.501128 2.645178 2.403050 H2O3
H -2.090603 1.352766 1.597519 H2O3
&END COORD
&KIND H
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q1
&END KIND
&KIND O
BASIS_SET SZV-GTH
POTENTIAL GTH-PADE-q6
&END KIND
&TOPOLOGY
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
FFTLIB FFTSG
PRINT_LEVEL MEDIUM
PROJECT water3
RUN_TYPE WFN_OPT
&END GLOBAL

23
tests/QMMM/QS/regtest-2-swave/TEST_FILES Normal file
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@ -0,0 +1,23 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#GEEP library for S-WAVE expansion
H2O-qmmm-gauss-14-geep-2.inp 1
H2O-qmmm-gauss-14-geep-3.inp 1
H2O-qmmm-gauss-14-geep-4.inp 1
H2O-qmmm-gauss-14-geep-5.inp 1
H2O-qmmm-gauss-14-geep-6.inp 1
H2O-qmmm-gauss-14-geep-7.inp 1
H2O-qmmm-gauss-14-geep-8.inp 1
H2O-qmmm-gauss-14-geep-9.inp 1
H2O-qmmm-gauss-14-geep-10.inp 1
H2O-qmmm-gauss-14-geep-11.inp 1
H2O-qmmm-gauss-14-geep-12.inp 1
H2O-qmmm-gauss-14-geep-13.inp 1
H2O-qmmm-gauss-14-geep-14.inp 1
H2O-qmmm-gauss-14-geep-15.inp 1
H2O-qmmm-gauss-14-geep-16.inp 1
H2O-qmmm-gauss-14-geep-17.inp 1
H2O-qmmm-gauss-14-geep-18.inp 1

0
tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET Normal file
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18
tests/QMMM/QS/regtest-2-swave/tidy Normal file
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@ -0,0 +1,18 @@
#!/bin/tcsh
# Script to clean files after execution of a test
echo "This script will clean the directory" $PWD "from scratch files.."
echo
foreach file (`cvs update -A -P|grep '? '|awk '{print $2}'`)
if ( ${file:e} == 'inp' ) then
echo "This files could be a new input file you don't want to be deleted.. Do you really want it deleted?"
if ( $1 == "-int" ) then
echo "You requested to run the cleaning script interactively! Forget about complains!"
rm -f $file
else
rm -i $file
endif
else
rm -f $file
endif
end
rm -f *.bak

8
tests/QMMM/QS/regtest-2/2H2O.pdb
View file

@ -1,8 +0,0 @@
ATOM 1 O WAT 1 0.000 0.000 0.000 1.00 0.00 O
ATOM 2 H1 WAT 1 0.000 0.000 0.947 1.00 0.00 H
ATOM 3 H2 WAT 1 0.896 0.000 -0.317 1.00 0.00 H
TER
ATOM 4 O WAT 2 -2.114 0.000 -1.712 1.00 0.00 O
ATOM 5 H1 WAT 2 -1.449 0.000 -1.034 1.00 0.00 H
ATOM 6 H2 WAT 2 -2.975 0.000 -1.311 1.00 0.00 H
END

76
tests/QMMM/QS/regtest-2/2H2O.pot
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@ -1,76 +0,0 @@
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20041222 165204.289 +0100 by :: teo <<<<<<<
*>>>>>>> Teddy <<<<<<<
*>>>>>>> Leap Title :: <<<<<<<
*>>>>>>> Send all comments related to the FFs conversion to <<<<<<<
*>>>>>>> teodoro.laino@gmail.com <<<<<<<
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
HW OW 553.000000000 0.957200000
HW HW 553.000000000 1.513600000
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
IMPROPER
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types Kpsi psi0
!
NONBONDED
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
!
OW 0.000000000 0.152000000 1.768300000
HW 0.000000000 0.000000000 0.000000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
OW -0.834000000
HW 0.417000000
END CHARGES

34
tests/QMMM/QS/regtest-2/2H2O.psf
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@ -1,34 +0,0 @@
PSF
1 !NTITLE
Conversion from AMBER PARMTOP ::
6 !NATOM
1 MOL1 1 WAT O OW -0.83400 16.00000 0
2 MOL1 1 WAT H1 HW 0.41700 1.00800 0
3 MOL1 1 WAT H2 HW 0.41700 1.00800 0
4 MOL2 2 WAT O OW -0.83400 16.00000 0
5 MOL2 2 WAT H1 HW 0.41700 1.00800 0
6 MOL2 2 WAT H2 HW 0.41700 1.00800 0
6 !NBOND
3 1 2 1 2 3 6 4
5 4 5 6
0 !NTHETA
0 !NPHI
0 !NIMPHI
0 !NDON
0 !NACC
0 !NNB
0 !NGRP

3992
tests/QMMM/QS/regtest-2/BASIS_SET
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38
tests/QMMM/QS/regtest-2/C11H24.pdb
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@ -1,38 +0,0 @@
REMARK PROTEIN
REMARK GENERATED BY BABEL 1.6
ATOM 1 CTL3 UND A 1 0.000 0.000 0.000 0.00 -0.27 UND C
ATOM 2 HAL3 UND A 1 1.089 0.000 0.000 0.00 0.09 UND H
ATOM 3 HAL3 UND A 1 -0.363 1.027 0.000 0.00 0.09 UND H
ATOM 4 HAL3 UND A 1 -0.363 -0.513 -0.889 0.00 0.09 UND H
ATOM 5 CTL2 UND A 1 -0.483 -0.684 1.184 0.00 -0.18 UND C
ATOM 6 HAL2 UND A 1 -0.120 -0.170 2.073 0.00 0.09 UND H
ATOM 7 HAL2 UND A 1 -1.572 -0.684 1.184 0.00 0.09 UND H
ATOM 8 CTL2 UND A 1 -0.000 -2.051 1.184 0.00 -0.18 UND C
ATOM 9 HAL2 UND A 1 1.089 -2.051 1.184 0.00 0.09 UND H
ATOM 10 HAL2 UND A 1 -0.363 -2.564 0.295 0.00 0.09 UND H
ATOM 11 CTL2 UND A 1 -0.483 -2.734 2.368 0.00 -0.18 UND C
ATOM 12 HAL2 UND A 1 -0.120 -3.761 2.368 0.00 0.09 UND H
ATOM 13 HAL2 UND A 1 -1.572 -2.734 2.368 0.00 0.09 UND H
ATOM 14 CTL2 UND A 1 -0.000 -2.051 3.552 0.00 -0.18 UND C
ATOM 15 HAL2 UND A 1 1.089 -2.051 3.552 0.00 0.09 UND H
ATOM 16 HAL2 UND A 1 -0.363 -1.024 3.552 0.00 0.09 UND H
ATOM 17 CTL2 UND A 1 -0.483 -2.734 4.736 0.00 -0.18 UND C
ATOM 18 HAL2 UND A 1 -0.120 -2.221 5.625 0.00 0.09 UND H
ATOM 19 HAL2 UND A 1 -1.572 -2.734 4.736 0.00 0.09 UND H
ATOM 20 CTL2 UND A 1 -0.000 -4.101 4.736 0.00 -0.18 UND C
ATOM 21 HAL2 UND A 1 1.089 -4.101 4.736 0.00 0.09 UND H
ATOM 22 HAL2 UND A 1 -0.363 -4.615 3.847 0.00 0.09 UND H
ATOM 23 CTL2 UND A 1 -0.483 -4.785 5.920 0.00 -0.18 UND C
ATOM 24 HAL2 UND A 1 -0.120 -4.271 6.809 0.00 0.09 UND H
ATOM 25 HAL2 UND A 1 -1.572 -4.785 5.920 0.00 0.09 UND H
ATOM 26 CTL2 UND A 1 -0.000 -6.152 5.920 0.00 -0.18 UND C
ATOM 27 HAL2 UND A 1 1.089 -6.152 5.920 0.00 0.09 UND H
ATOM 28 HAL2 UND A 1 -0.363 -6.665 5.030 0.00 0.09 UND H
ATOM 29 CTL2 UND A 1 -0.483 -6.835 7.104 0.00 -0.18 UND C
ATOM 30 HAL2 UND A 1 -0.120 -6.322 7.993 0.00 0.09 UND H
ATOM 31 HAL2 UND A 1 -1.572 -6.835 7.104 0.00 0.09 UND H
ATOM 32 CTL3 UND A 1 -0.000 -8.202 7.104 0.00 -0.27 UND C
ATOM 33 HAL3 UND A 1 1.089 -8.202 7.104 0.00 0.09 UND H
ATOM 34 HAL3 UND A 1 -0.336 -8.678 7.927 0.00 0.09 UND H
ATOM 35 HAL3 UND A 1 -0.363 -8.716 6.214 0.00 0.09 UND H
END

27
tests/QMMM/QS/regtest-2/FAKE_POTENTIAL
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@ -1,27 +0,0 @@
################################################################################
#
# Potential data base file for CP2K (Quickstep)
#
# History: - Creation (12.12.1999, Matthias Krack)
# - Electronic configurations added (11.05.2000,MK)
# - GTH-PP for first-row transition metal added (18.03.2003,MK)
# - Automatic update (16.12.2003,MK)
#
################################################################################
################################################################################
#
# PADE functional
# ANTYMATTER -> inverts the sign of the core charge
#
################################################################################
#
NA GTH-P-NOEL
1
0.75000000 2 -4.18023680 0.72507482
0
#
CL GTH-M-NOEL
-1
0.75000000 2 -4.18023680 0.72507482
0
#

1442
tests/QMMM/QS/regtest-2/GTH_BASIS_SETS
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36
tests/QMMM/QS/regtest-2/MM_POTENTIAL
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@ -1,36 +0,0 @@
&MM_FIT_POT
RADIUS 0.44 Angstrom
7
0.230734 1.45439 Bohr
0.270339 1.09485 Bohr
0.0758554 4.90671 Bohr
0.190667 0.883485 Bohr
0.17373 1.96564 Bohr
0.127689 2.65816 Bohr
0.0951041 3.59164 Bohr
&END
&MM_FIT_POT
RADIUS 0.78 Angstrom
7
0.0659236 1.52746 Bohr
0.112021 1.74891 Bohr
0.0648734 4.29703 Bohr
0.0797339 3.37316 Bohr
0.0978985 2.66634 Bohr
0.113883 2.13022 Bohr
0.056382 5.56571 Bohr
&END
&MM_FIT_POT
RADIUS 0.80 Angstrom
7
0.0627435 1.56521 Bohr
0.1100120 2.16821 Bohr
0.0951723 2.70465 Bohr
0.0779049 3.41131 Bohr
0.0555558 5.59989 Bohr
0.0636588 4.33400 Bohr
0.1073780 1.78665 Bohr
&END

2366
tests/QMMM/QS/regtest-2/POTENTIAL
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15
tests/QMMM/QS/regtest-2/butane.pdb
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@ -1,15 +0,0 @@
REMARK IDENTICAL COORDS used for PINY test
ATOM 1 CTL3 BUT A 1 0.496 -3.633 0.319 0.00 -0.27 BUT C
ATOM 2 HAL3 BUT A 1 1.524 -3.902 0.396 0.00 0.09 BUT H
ATOM 3 HAL3 BUT A 1 0.052 -3.962 -0.551 0.00 0.09 BUT H
ATOM 4 HAL3 BUT A 1 -0.071 -4.118 1.011 0.00 0.09 BUT H
ATOM 5 CTL2 BUT A 1 0.338 -2.099 0.495 0.00 -0.18 BUT C
ATOM 6 HAL2 BUT A 1 -0.556 -1.833 1.098 0.00 0.09 BUT H
ATOM 7 HAL2 BUT A 1 0.318 -1.614 -0.429 0.00 0.09 BUT H
ATOM 8 CTL2 BUT A 1 1.495 -1.584 1.361 0.00 -0.18 BUT C
ATOM 9 HAL2 BUT A 1 2.155 -2.316 1.673 0.00 0.09 BUT H
ATOM 10 HAL2 BUT A 1 0.976 -1.074 2.180 0.00 0.09 BUT H
ATOM 11 CTL3 BUT A 1 2.291 -0.530 0.620 0.00 -0.27 BUT C
ATOM 12 HAL3 BUT A 1 3.321 -0.690 0.771 0.00 0.09 BUT H
ATOM 13 HAL3 BUT A 1 1.996 0.440 0.940 0.00 0.09 BUT H
ATOM 14 HAL3 BUT A 1 2.068 -0.644 -0.402 0.00 0.09 BUT H

44
tests/QMMM/QS/regtest-2/butane.pot
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@ -1,44 +0,0 @@
BONDS
CTL2 HAL2 309.00 1.111 ! alkanes, 4/98
CTL3 HAL3 322.00 1.111 ! alkanes, 4/98
CTL2 CTL2 222.500 1.530 ! alkanes, 3/92
CTL2 CTL3 222.500 1.528 ! alkanes, 3/92
ANGLES
HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92
HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98
CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92
CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92
HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98
HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98
DIHEDRALS
CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr.
CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr.
CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr.
CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr.
CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer
CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr.
CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr.
HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
IMPROPER
NONBONDED
HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98
HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98
CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
HBOND CUTHB 0.5
END

186
tests/QMMM/QS/regtest-2/sio2.psf
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@ -1,186 +0,0 @@
PSF
1 !NTITLE
Conversion from AMBER PARMTOP ::
164 !NATOM
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
1 MOL1 1 SIL SI SI 2.40000 28.08550 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
2 MOL2 1 OXX O O -1.20000 16.00000 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
0 !NBOND
0 !NTHETA
0 !NPHI
0 !NIMPHI
0 !NDON
0 !NACC
0 !NNB
0 !NGRP

8
tests/QMMM/QS/regtest-3/2H2O.pdb
View file

@ -1,8 +0,0 @@
ATOM 1 O WAT 1 0.000 0.000 0.000 1.00 0.00 O
ATOM 2 H1 WAT 1 0.000 0.000 0.947 1.00 0.00 H
ATOM 3 H2 WAT 1 0.896 0.000 -0.317 1.00 0.00 H
TER
ATOM 4 O WAT 2 -2.114 0.000 -1.712 1.00 0.00 O
ATOM 5 H1 WAT 2 -1.449 0.000 -1.034 1.00 0.00 H
ATOM 6 H2 WAT 2 -2.975 0.000 -1.311 1.00 0.00 H
END

76
tests/QMMM/QS/regtest-3/2H2O.pot
View file

@ -1,76 +0,0 @@
*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<<
*>>>>>>> Generated on :: 20041222 165204.289 +0100 by :: teo <<<<<<<
*>>>>>>> Teddy <<<<<<<
*>>>>>>> Leap Title :: <<<<<<<
*>>>>>>> Send all comments related to the FFs conversion to <<<<<<<
*>>>>>>> teodoro.laino@gmail.com <<<<<<<
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
HW OW 553.000000000 0.957200000
HW HW 553.000000000 1.513600000
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
IMPROPER
!
!V(improper) = Kpsi(psi - psi0)**2
!
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!
!atom types Kpsi psi0
!
NONBONDED
!
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
!
OW 0.000000000 0.152000000 1.768300000
HW 0.000000000 0.000000000 0.000000000
END
!
! This Section can be cutted & pasted into the Fist input file..
!
CHARGES
OW -0.834000000
HW 0.417000000
END CHARGES

34
tests/QMMM/QS/regtest-3/2H2O.psf
View file

@ -1,34 +0,0 @@
PSF
1 !NTITLE
Conversion from AMBER PARMTOP ::
6 !NATOM
1 MOL1 1 WAT O OW -0.83400 16.00000 0
2 MOL1 1 WAT H1 HW 0.41700 1.00800 0
3 MOL1 1 WAT H2 HW 0.41700 1.00800 0
4 MOL2 2 WAT O OW -0.83400 16.00000 0
5 MOL2 2 WAT H1 HW 0.41700 1.00800 0
6 MOL2 2 WAT H2 HW 0.41700 1.00800 0
6 !NBOND
3 1 2 1 2 3 6 4
5 4 5 6
0 !NTHETA
0 !NPHI
0 !NIMPHI
0 !NDON
0 !NACC
0 !NNB
0 !NGRP

3992
tests/QMMM/QS/regtest-3/BASIS_SET
View file

File diff suppressed because it is too large Load diff

10
tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -20,7 +20,7 @@
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmfile ../sample_pot/butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON
@ -33,13 +33,13 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 10.0 10.0 10.0
UNIT ANGSTROM
&END CELL
ECOUPL GAUSS
NOCOMPATIBILITY
MM_POTENTIAL_FILE_NAME MM_POTENTIAL
&INTERPOLATOR
EPS_R 1.0e-14
EPS_X 1.0e-14
@ -107,7 +107,7 @@
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE C11H24.pdb
COORD_FILE ../sample_pdb/C11H24.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS

38
tests/QMMM/QS/regtest-3/C11H24.pdb
View file

@ -1,38 +0,0 @@
REMARK PROTEIN
REMARK GENERATED BY BABEL 1.6
ATOM 1 CTL3 UND A 1 0.000 0.000 0.000 0.00 -0.27 UND C
ATOM 2 HAL3 UND A 1 1.089 0.000 0.000 0.00 0.09 UND H
ATOM 3 HAL3 UND A 1 -0.363 1.027 0.000 0.00 0.09 UND H
ATOM 4 HAL3 UND A 1 -0.363 -0.513 -0.889 0.00 0.09 UND H
ATOM 5 CTL2 UND A 1 -0.483 -0.684 1.184 0.00 -0.18 UND C
ATOM 6 HAL2 UND A 1 -0.120 -0.170 2.073 0.00 0.09 UND H
ATOM 7 HAL2 UND A 1 -1.572 -0.684 1.184 0.00 0.09 UND H
ATOM 8 CTL2 UND A 1 -0.000 -2.051 1.184 0.00 -0.18 UND C
ATOM 9 HAL2 UND A 1 1.089 -2.051 1.184 0.00 0.09 UND H
ATOM 10 HAL2 UND A 1 -0.363 -2.564 0.295 0.00 0.09 UND H
ATOM 11 CTL2 UND A 1 -0.483 -2.734 2.368 0.00 -0.18 UND C
ATOM 12 HAL2 UND A 1 -0.120 -3.761 2.368 0.00 0.09 UND H
ATOM 13 HAL2 UND A 1 -1.572 -2.734 2.368 0.00 0.09 UND H
ATOM 14 CTL2 UND A 1 -0.000 -2.051 3.552 0.00 -0.18 UND C
ATOM 15 HAL2 UND A 1 1.089 -2.051 3.552 0.00 0.09 UND H
ATOM 16 HAL2 UND A 1 -0.363 -1.024 3.552 0.00 0.09 UND H
ATOM 17 CTL2 UND A 1 -0.483 -2.734 4.736 0.00 -0.18 UND C
ATOM 18 HAL2 UND A 1 -0.120 -2.221 5.625 0.00 0.09 UND H
ATOM 19 HAL2 UND A 1 -1.572 -2.734 4.736 0.00 0.09 UND H
ATOM 20 CTL2 UND A 1 -0.000 -4.101 4.736 0.00 -0.18 UND C
ATOM 21 HAL2 UND A 1 1.089 -4.101 4.736 0.00 0.09 UND H
ATOM 22 HAL2 UND A 1 -0.363 -4.615 3.847 0.00 0.09 UND H
ATOM 23 CTL2 UND A 1 -0.483 -4.785 5.920 0.00 -0.18 UND C
ATOM 24 HAL2 UND A 1 -0.120 -4.271 6.809 0.00 0.09 UND H
ATOM 25 HAL2 UND A 1 -1.572 -4.785 5.920 0.00 0.09 UND H
ATOM 26 CTL2 UND A 1 -0.000 -6.152 5.920 0.00 -0.18 UND C
ATOM 27 HAL2 UND A 1 1.089 -6.152 5.920 0.00 0.09 UND H
ATOM 28 HAL2 UND A 1 -0.363 -6.665 5.030 0.00 0.09 UND H
ATOM 29 CTL2 UND A 1 -0.483 -6.835 7.104 0.00 -0.18 UND C
ATOM 30 HAL2 UND A 1 -0.120 -6.322 7.993 0.00 0.09 UND H
ATOM 31 HAL2 UND A 1 -1.572 -6.835 7.104 0.00 0.09 UND H
ATOM 32 CTL3 UND A 1 -0.000 -8.202 7.104 0.00 -0.27 UND C
ATOM 33 HAL3 UND A 1 1.089 -8.202 7.104 0.00 0.09 UND H
ATOM 34 HAL3 UND A 1 -0.336 -8.678 7.927 0.00 0.09 UND H
ATOM 35 HAL3 UND A 1 -0.363 -8.716 6.214 0.00 0.09 UND H
END

4
tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50

9
tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp
View file

@ -2,8 +2,8 @@
&FORCE_EVAL
METHOD QMMM
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
POTENTIAL_FILE_NAME ../POTENTIAL
&MGRID
COMMENSURATE
CUTOFF 50
@ -20,7 +20,7 @@
&END DFT
&MM
&FORCEFIELD
parmfile butane.pot
parmfile ../sample_pot/butane.pot
parmtype CHM
&END FORCEFIELD
&POISSON
@ -33,6 +33,7 @@
&END POISSON
&END MM
&QMMM
MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
&CELL
ABC 7.0 7.0 7.0
UNIT ANGSTROM
@ -82,7 +83,7 @@
&END KIND
&TOPOLOGY
CHARGE_BETA
COORD_FILE butane.pdb
COORD_FILE ../sample_pdb/butane.pdb
COORDINATE pdb
&END TOPOLOGY
&END SUBSYS

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